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=140/config.tomli as .toml 2024-05-07 18:15:16,777 INFO [configure_runtime.py:222] {rank 0/64} Successfully parsed out_tempseries_test/a=11.60/T=140/config.tomli as .toml file 2024-05-07 18:15:16,777 INFO [configure_runtime.py:226] {rank 0/64} Config: /cluster/work/jobs/887087/out_tempseries_test/a=11.60/T=140/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: 140 target_temperature: 140 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=140/config.tomli name: monoatomic fcc lattice tags: ['mono', 'crystal', 'lattice'] n_particles: 8788 max_molecule_size: 1 n_flush: 4 thermostat_work: 0.0 initial_energy: None cancel_com_momentum: False coulombtype: None convergence_type: None pol_mixing: None dielectric_const: None conv_crit: None dielectric_type: [] 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=140/config.tomli out_tempseries_test/a=11.60/T=140/input.h5 --logfile=log.txt --verbose 2 --velocity-output --destdir out_tempseries_test/a=11.60/T=140 --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: 15344.173516308, actual kinetic energy generated: 15344.172461528779 2024-05-07 18:15:20,497 INFO [main.py:252]
{rank 0/64} pfft-python processor mesh: (8, 8) 2024-05-07 18:15:50,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 140 -19086 15344 -34430 -34430 -0.0012191 0.00036193 9.5243e-05 0 2024-05-07 18:15:50,295 INFO [main.py:766]
{rank 0/64} MD step = 1 2024-05-07 18:16:31,135 INFO [main.py:798]
{rank 0/64} MD step = 100 step time: 00:00:00.414323 Performance: 42.735 ns/day 0.562 hours/ns 2.473 steps/s 2024-05-07 18:16:39,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100 20 137.47 -5030.9 15067 -20098 -20098 0.002143 0.0011239 -0.00095243 1875.4 2024-05-07 18:17:18,202 INFO [main.py:798]
{rank 0/64} MD step = 200 step time: 00:00:00.356028 Performance: 39.511 ns/day 0.607 hours/ns 2.287 steps/s 2024-05-07 18:17:26,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200 40 137.75 -1663.5 15098 -16761 -16761 0.0036954 0.0037716 -0.0011239 2049 2024-05-07 18:18:06,332 INFO [main.py:798]
{rank 0/64} MD step = 300 step time: 00:00:00.392188 Performance: 38.234 ns/day 0.628 hours/ns 2.213 steps/s 2024-05-07 18:18:14,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300 60 140.19 237.5 15365 -15128 -15128 0.0062289 0.0064385 0.00030478 2198.7 2024-05-07 18:18:54,137 INFO [main.py:798]
{rank 0/64} MD step = 400 step time: 00:00:00.395741 Performance: 37.691 ns/day 0.637 hours/ns 2.181 steps/s 2024-05-07 18:19:02,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400 80 141.11 1906.9 15466 -13559 -13559 0.0080005 0.010286 0.0012953 2342.6 2024-05-07 18:19:41,076 INFO [main.py:798]
{rank 0/64} MD step = 500 step time: 00:00:00.386382 Performance: 37.513 ns/day 0.640 hours/ns 2.171 steps/s 2024-05-07 18:19:49,331 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 100 140.84 2830.8 15437 -12606 -12606 0.012372 0.012458 0.0047241 2429.9 2024-05-07 18:20:30,772 INFO [main.py:798]
{rank 0/64} MD step = 600 step time: 00:00:00.394237 Performance: 37.027 ns/day 0.648 hours/ns 2.143 steps/s 2024-05-07 18:20:37,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 600 120 139.7 3393.7 15311 -11918 -11918 0.013944 0.016972 0.0068956 2532.1 2024-05-07 18:21:17,825 INFO [main.py:798]
{rank 0/64} MD step = 700 step time: 00:00:00.383076 Performance: 36.984 ns/day 0.649 hours/ns 2.140 steps/s 2024-05-07 18:21:24,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 700 140 138.58 3863.8 15188 -11325 -11325 0.017639 0.023944 0.0091434 2574.8 2024-05-07 18:22:05,227 INFO [main.py:798]
{rank 0/64} MD step = 800 step time: 00:00:00.379162 Performance: 36.917 ns/day 0.650 hours/ns 2.136 steps/s 2024-05-07 18:22:12,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 800 160 142.42 4741.5 15609 -10868 -10868 0.021487 0.028668 0.011858 2650.5 2024-05-07 18:22:53,565 INFO [main.py:798]
{rank 0/64} MD step = 900 step time: 00:00:00.366099 Performance: 36.783 ns/day 0.652 hours/ns 2.129 steps/s 2024-05-07 18:23:02,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 900 180 138.8 4505.4 15212 -10707 -10707 0.026059 0.034135 0.013525 2676.7 2024-05-07 18:23:42,562 INFO [main.py:798]
{rank 0/64} MD step = 1000 step time: 00:00:00.385656 Performance: 36.626 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 18:23:49,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 200 140.42 5236.6 15390 -10153 -10153 0.029792 0.038212 0.015544 2726.8 2024-05-07 18:24:30,378 INFO [main.py:798]
{rank 0/64} MD step = 1100 step time: 00:00:00.388980 Performance: 36.581 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 18:24:36,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1100 220 138.97 5152.9 15231 -10078 -10078 0.034364 0.043088 0.016915 2796.8 2024-05-07 18:25:18,622 INFO [main.py:798]
{rank 0/64} MD step = 1200 step time: 00:00:00.369890 Performance: 36.517 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-07 18:25:25,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1200 240 139.16 5340.8 15252 -9911.2 -9911.2 0.039164 0.047165 0.020077 2838.1 2024-05-07 18:26:04,673 INFO [main.py:798]
{rank 0/64} MD step = 1300 step time: 00:00:00.385981 Performance: 36.592 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 18:26:09,679 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1300 260 137.83 5284.5 15107 -9822.1 -9822.1 0.042707 0.053527 0.020344 2867.4 2024-05-07 18:26:50,709 INFO [main.py:798]
{rank 0/64} MD step = 1400 step time: 00:00:00.391053 Performance: 36.658 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 18:26:56,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1400 280 139.45 5583.8 15284 -9700.3 -9700.3 0.045945 0.058441 0.022439 2923.4 2024-05-07 18:27:36,342 INFO [main.py:798]
{rank 0/64} MD step = 1500 step time: 00:00:00.382705 Performance: 36.736 ns/day 0.653 hours/ns 2.126 steps/s 2024-05-07 18:27:43,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 300 141.54 5672.9 15513 -9840.1 -9840.1 0.050317 0.062251 0.024192 2941.1 2024-05-07 18:28:24,849 INFO [main.py:798]
{rank 0/64} MD step = 1600 step time: 00:00:00.379197 Performance: 36.664 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-07 18:28:32,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1600 320 140.98 5664.4 15451 -9786.7 -9786.7 0.05486 0.069223 0.028306 2986.7 2024-05-07 18:29:12,180 INFO [main.py:798]
{rank 0/64} MD step = 1700 step time: 00:00:00.355264 Performance: 36.655 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 18:29:27,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1700 340 138.33 5498.9 15161 -9661.8 -9661.8 0.058327 0.073718 0.02903 3017.3 2024-05-07 18:30:06,671 INFO [main.py:798]
{rank 0/64} MD step = 1800 step time: 00:00:00.397874 Performance: 36.341 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-07 18:30:13,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1800 360 138.69 5545.6 15200 -9654.8 -9654.8 0.062742 0.080671 0.029487 3065.6 2024-05-07 18:30:53,091 INFO [main.py:798]
{rank 0/64} MD step = 1900 step time: 00:00:00.384347 Performance: 36.386 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-07 18:31:05,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1900 380 139.33 5587.7 15271 -9683.3 -9683.3 0.069109 0.083567 0.031897 3073 2024-05-07 18:31:45,857 INFO [main.py:798]
{rank 0/64} MD step = 2000 step time: 00:00:00.387046 Performance: 36.185 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-07 18:32:03,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 400 140.75 5719.5 15426 -9706.9 -9706.9 0.076538 0.088738 0.035697 3098.1 2024-05-07 18:32:42,477 INFO [main.py:798]
{rank 0/64} MD step = 2100 step time: 00:00:00.355671 Performance: 35.868 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 18:32:47,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2100 420 140.32 5708.1 15379 -9670.8 -9670.8 0.081871 0.092615 0.037069 3152.8 2024-05-07 18:33:29,218 INFO [main.py:798]
{rank 0/64} MD step = 2200 step time: 00:00:00.377828 Performance: 35.917 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 18:33:36,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2200 440 141 5719.7 15453 -9733.8 -9733.8 0.08831 0.096063 0.038231 3167.2 2024-05-07 18:34:15,511 INFO [main.py:798]
{rank 0/64} MD step = 2300 step time: 00:00:00.349702 Performance: 35.976 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 18:34:21,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2300 460 141.06 5681.8 15460 -9778.6 -9778.6 0.093853 0.10082 0.039374 3204 2024-05-07 18:35:03,575 INFO [main.py:798]
{rank 0/64} MD step = 2400 step time: 00:00:00.363266 Performance: 35.975 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 18:35:09,620 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2400 480 142.21 5904.6 15587 -9681.9 -9681.9 0.096615 0.10618 0.042212 3251 2024-05-07 18:35:48,919 INFO [main.py:798]
{rank 0/64} MD step = 2500 step time: 00:00:00.365191 Performance: 36.056 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 18:35:56,605 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 500 139.7 5718 15311 -9593.2 -9593.2 0.10229 0.1116 0.045984 3286.8 2024-05-07 18:36:37,329 INFO [main.py:798]
{rank 0/64} MD step = 2600 step time: 00:00:00.360984 Performance: 36.042 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 18:36:47,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2600 520 141.19 5771.7 15475 -9703.4 -9703.4 0.10613 0.1164 0.049184 3307.9 2024-05-07 18:37:27,690 INFO [main.py:798]
{rank 0/64} MD step = 2700 step time: 00:00:00.369008 Performance: 35.975 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 18:37:38,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2700 540 140.56 5777.8 15406 -9628 -9628 0.10996 0.12113 0.05006 3337.8 2024-05-07 18:38:17,763 INFO [main.py:798]
{rank 0/64} MD step = 2800 step time: 00:00:00.396121 Performance: 35.920 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 18:38:25,238 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2800 560 139.41 5634.9 15279 -9644.4 -9644.4 0.11498 0.1258 0.052498 3390.3 2024-05-07 18:39:03,286 INFO [main.py:798]
{rank 0/64} MD step = 2900 step time: 00:00:00.393934 Performance: 35.987 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 18:39:08,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2900 580 141.01 5673.4 15455 -9781.7 -9781.7 0.12046 0.12978 0.054994 3426.2 2024-05-07 18:39:50,682 INFO [main.py:798]
{rank 0/64} MD step = 3000 step time: 00:00:00.401820 Performance: 36.002 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 18:39:59,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 600 140 5720.2 15344 -9623.8 -9623.8 0.12443 0.13403 0.056613 3488.3 2024-05-07 18:40:39,320 INFO [main.py:798]
{rank 0/64} MD step = 3100 step time: 00:00:00.380310 Performance: 35.987 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 18:40:46,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3100 620 139.03 5523.1 15238 -9714.7 -9714.7 0.13027 0.14014 0.059737 3517.2 2024-05-07 18:41:27,731 INFO [main.py:798]
{rank 0/64} MD step = 3200 step time: 00:00:00.367101 Performance: 35.978 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 18:41:36,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3200 640 140.67 5704.9 15418 -9712.7 -9712.7 0.13467 0.14528 0.062346 3582.2 2024-05-07 18:42:16,515 INFO [main.py:798]
{rank 0/64} MD step = 3300 step time: 00:00:00.376563 Performance: 35.960 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 18:42:22,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3300 660 141.65 5854.8 15525 -9670.4 -9670.4 0.14062 0.14904 0.067204 3585.4 2024-05-07 18:43:00,243 INFO [main.py:798]
{rank 0/64} MD step = 3400 step time: 00:00:00.355106 Performance: 36.056 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 18:43:07,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3400 680 136.11 5203.2 14918 -9714.3 -9714.3 0.14641 0.15504 0.070023 3621.9 2024-05-07 18:43:48,577 INFO [main.py:798]
{rank 0/64} MD step = 3500 step time: 00:00:00.365637 Performance: 36.047 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 18:43:54,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 700 140.43 5659.7 15392 -9732 -9732 0.15384 0.16169 0.070956 3660.8 2024-05-07 18:44:34,644 INFO [main.py:798]
{rank 0/64} MD step = 3600 step time: 00:00:00.370060 Performance: 36.086 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-07 18:44:43,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3600 720 141.91 5975.9 15553 -9577.1 -9577.1 0.15852 0.16622 0.071299 3725 2024-05-07 18:45:22,126 INFO [main.py:798]
{rank 0/64} MD step = 3700 step time: 00:00:00.402562 Performance: 36.094 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-07 18:45:31,772 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3700 740 139.28 5688.1 15266 -9577.6 -9577.6 0.16443 0.16967 0.07488 3759.3 2024-05-07 18:46:11,599 INFO [main.py:798]
{rank 0/64} MD step = 3800 step time: 00:00:00.425463 Performance: 36.063 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 18:46:20,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3800 760 137.72 5401.3 15094 -9692.9 -9692.9 0.16877 0.17544 0.0789 3773.6 2024-05-07 18:46:57,876 INFO [main.py:798]
{rank 0/64} MD step = 3900 step time: 00:00:00.412781 Performance: 36.094 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-07 18:47:04,798 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3900 780 140.41 5657.5 15389 -9731.5 -9731.5 0.1731 0.17953 0.079728 3820.6 2024-05-07 18:47:45,376 INFO [main.py:798]
{rank 0/64} MD step = 4000 step time: 00:00:00.389733 Performance: 36.101 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-07 18:47:53,595 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 800 140.31 5668.9 15378 -9709.1 -9709.1 0.1794 0.18456 0.083319 3875.6 2024-05-07 18:48:33,349 INFO [main.py:798]
{rank 0/64} MD step = 4100 step time: 00:00:00.395445 Performance: 36.100 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-07 18:48:39,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4100 820 140.18 5897.4 15364 -9466.3 -9466.3 0.18458 0.18894 0.088462 3944.6 2024-05-07 18:49:19,590 INFO [main.py:798]
{rank 0/64} MD step = 4200 step time: 00:00:00.412501 Performance: 36.129 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 18:49:25,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4200 840 139.83 5532.1 15326 -9793.5 -9793.5 0.19015 0.19299 0.091281 3960.2 2024-05-07 18:50:06,158 INFO [main.py:798]
{rank 0/64} MD step = 4300 step time: 00:00:00.363025 Performance: 36.151 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 18:50:10,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4300 860 141.73 5821.3 15533 -9712.2 -9712.2 0.1943 0.19624 0.093567 3958.7 2024-05-07 18:50:52,034 INFO [main.py:798]
{rank 0/64} MD step = 4400 step time: 00:00:00.393344 Performance: 36.184 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-07 18:50:57,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4400 880 138.35 5495.3 15164 -9668.2 -9668.2 0.19685 0.20222 0.09551 4000.7 2024-05-07 18:51:36,654 INFO [main.py:798]
{rank 0/64} MD step = 4500 step time: 00:00:00.410231 Performance: 36.237 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-07 18:51:43,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 900 137.11 5366.5 15028 -9661.4 -9661.4 0.20475 0.20725 0.096348 4029.1 2024-05-07 18:52:23,775 INFO [main.py:798]
{rank 0/64} MD step = 4600 step time: 00:00:00.409028 Performance: 36.246 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-07 18:52:33,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4600 920 138.5 5541.7 15180 -9637.9 -9637.9 0.2086 0.21049 0.098806 4054.6 2024-05-07 18:53:14,496 INFO [main.py:798]
{rank 0/64} MD step = 4700 step time: 00:00:00.399304 Performance: 36.197 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-07 18:53:36,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4700 940 140.72 5733.5 15423 -9689.9 -9689.9 0.21243 0.21864 0.10025 4102.4 2024-05-07 18:54:16,854 INFO [main.py:798]
{rank 0/64} MD step = 4800 step time: 00:00:00.414120 Performance: 35.968 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 18:54:21,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4800 960 139.04 5594 15239 -9645.4 -9645.4 0.2186 0.22506 0.10309 4148.6 2024-05-07 18:55:02,400 INFO [main.py:798]
{rank 0/64} MD step = 4900 step time: 00:00:00.376001 Performance: 36.006 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-07 18:55:09,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4900 980 141.73 5823.9 15534 -9710.3 -9710.3 0.22249 0.23248 0.10583 4174.2 2024-05-07 18:55:50,138 INFO [main.py:798]
{rank 0/64} MD step = 5000 step time: 00:00:00.399088 Performance: 36.010 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 18:56:03,384 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 140.54 5746.7 15403 -9656.5 -9656.5 0.22631 0.23716 0.10728 4218.6 2024-05-07 18:56:43,850 INFO [main.py:798]
{rank 0/64} MD step = 5100 step time: 00:00:00.398662 Performance: 35.926 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 18:56:50,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5100 1020 142.02 5834.2 15566 -9731.6 -9731.6 0.2314 0.24306 0.10892 4259.5 2024-05-07 18:57:33,085 INFO [main.py:798]
{rank 0/64} MD step = 5200 step time: 00:00:00.395224 Performance: 35.909 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 18:57:46,053 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 140.96 5755 15449 -9694.2 -9694.2 0.2374 0.24916 0.1102 4297.4 2024-05-07 18:58:25,366 INFO [main.py:798]
{rank 0/64} MD step = 5300 step time: 00:00:00.392362 Performance: 35.851 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-07 18:58:34,307 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 137.7 5525 15092 -9566.7 -9566.7 0.2426 0.25535 0.1122 4339.8 2024-05-07 18:59:15,906 INFO [main.py:798]
{rank 0/64} MD step = 5400 step time: 00:00:00.376642 Performance: 35.819 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-07 18:59:22,925 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 139.31 5588 15268 -9680.1 -9680.1 0.24801 0.26015 0.11521 4360.6 2024-05-07 19:00:02,591 INFO [main.py:798]
{rank 0/64} MD step = 5500 step time: 00:00:00.428075 Performance: 35.840 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-07 19:00:09,821 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 140.04 5556 15348 -9792.3 -9792.3 0.25213 0.26583 0.11777 4427.4 2024-05-07 19:00:47,900 INFO [main.py:798]
{rank 0/64} MD step = 5600 step time: 00:00:00.412822 Performance: 35.878 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 19:00:55,709 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 138.62 5422.7 15192 -9769.8 -9769.8 0.25695 0.26832 0.11896 4437.8 2024-05-07 19:01:38,618 INFO [main.py:798]
{rank 0/64} MD step = 5700 step time: 00:00:00.399209 Performance: 35.845 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-07 19:01:47,270 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 140.32 5713.3 15379 -9665.6 -9665.6 0.26078 0.27259 0.11942 4489.2 2024-05-07 19:02:27,072 INFO [main.py:798]
{rank 0/64} MD step = 5800 step time: 00:00:00.394457 Performance: 35.842 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-07 19:02:35,165 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 139.2 5547.2 15257 -9709.7 -9709.7 0.26685 0.27727 0.12275 4496.7 2024-05-07 19:03:15,247 INFO [main.py:798]
{rank 0/64} MD step = 5900 step time: 00:00:00.376688 Performance: 35.842 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-07 19:03:21,644 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 141.14 5819.7 15469 -9649.6 -9649.6 0.27072 0.28272 0.12405 4558.9 2024-05-07 19:04:02,943 INFO [main.py:798]
{rank 0/64} MD step = 6000 step time: 00:00:00.378138 Performance: 35.849 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-07 19:04:19,676 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6000 1200 141.55 5865.8 15514 -9648.6 -9648.6 0.27411 0.28786 0.12474 4584.5 2024-05-07 19:05:00,034 INFO [main.py:798]
{rank 0/64} MD step = 6100 step time: 00:00:00.373878 Performance: 35.741 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-07 19:05:06,254 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 139.36 5663.4 15274 -9610.4 -9610.4 0.28137 0.29244 0.12744 4640.1 2024-05-07 19:05:45,510 INFO [main.py:798]
{rank 0/64} MD step = 6200 step time: 00:00:00.382724 Performance: 35.775 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-07 19:05:50,174 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 140.55 5653.4 15404 -9750.8 -9750.8 0.28541 0.29725 0.12972 4683.8 2024-05-07 19:06:30,854 INFO [main.py:798]
{rank 0/64} MD step = 6300 step time: 00:00:00.403869 Performance: 35.810 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-07 19:06:38,596 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 138.74 5324.8 15206 -9881 -9881 0.29068 0.30335 0.13005 4720.1 2024-05-07 19:07:18,112 INFO [main.py:798]
{rank 0/64} MD step = 6400 step time: 00:00:00.399578 Performance: 35.821 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-07 19:07:26,282 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6400 1280 141.17 5687.2 15472 -9785.1 -9785.1 0.29497 0.30747 0.13079 4745.2 2024-05-07 19:08:06,229 INFO [main.py:798]
{rank 0/64} MD step = 6500 step time: 00:00:00.409267 Performance: 35.823 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-07 19:08:12,725 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 142 5867.5 15564 -9696.3 -9696.3 0.3 0.31225 0.13403 4780.3 2024-05-07 19:08:52,778 INFO [main.py:798]
{rank 0/64} MD step = 6600 step time: 00:00:00.404053 Performance: 35.842 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-07 19:08:58,867 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 140.03 5596.7 15347 -9750.5 -9750.5 0.30543 0.31903 0.13671 4834.3 2024-05-07 19:09:37,346 INFO [main.py:798]
{rank 0/64} MD step = 6700 step time: 00:00:00.364789 Performance: 35.882 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 19:09:47,384 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 141.83 5814.9 15545 -9729.9 -9729.9 0.30981 0.3231 0.14092 4845.3 2024-05-07 19:10:27,601 INFO [main.py:798]
{rank 0/64} MD step = 6800 step time: 00:00:00.372478 Performance: 35.859 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-07 19:10:33,846 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 137.12 5420.4 15029 -9608.5 -9608.5 0.3143 0.32969 0.14275 4900.9 2024-05-07 19:11:14,784 INFO [main.py:798]
{rank 0/64} MD step = 6900 step time: 00:00:00.391711 Performance: 35.870 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 19:11:22,091 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 139.98 5656.6 15342 -9685 -9685 0.31872 0.33451 0.14536 4916.6 2024-05-07 19:12:02,736 INFO [main.py:798]
{rank 0/64} MD step = 7000 step time: 00:00:00.419992 Performance: 35.872 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 19:12:08,579 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 139.74 5535.5 15316 -9780.3 -9780.3 0.32486 0.3389 0.14793 4954.6 2024-05-07 19:12:46,270 INFO [main.py:798]
{rank 0/64} MD step = 7100 step time: 00:00:00.393510 Performance: 35.921 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 19:12:51,774 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 140.68 5677.3 15418 -9740.9 -9740.9 0.3303 0.34528 0.15047 4994.6 2024-05-07 19:13:29,748 INFO [main.py:798]
{rank 0/64} MD step = 7200 step time: 00:00:00.431746 Performance: 35.969 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 19:13:36,333 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 142.38 5832.6 15605 -9772.8 -9772.8 0.33604 0.3505 0.15294 5007.4 2024-05-07 19:14:15,617 INFO [main.py:798]
{rank 0/64} MD step = 7300 step time: 00:00:00.425021 Performance: 35.991 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 19:14:22,007 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 141.42 5827.7 15500 -9672.1 -9672.1 0.34114 0.35591 0.15375 5086.8 2024-05-07 19:15:01,867 INFO [main.py:798]
{rank 0/64} MD step = 7400 step time: 00:00:00.406058 Performance: 36.009 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 19:15:08,127 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 139.1 5483 15246 -9762.6 -9762.6 0.34678 0.36017 0.15715 5120.7 2024-05-07 19:15:48,046 INFO [main.py:798]
{rank 0/64} MD step = 7500 step time: 00:00:00.405834 Performance: 36.027 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 19:15:59,644 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 140.91 5789.6 15444 -9654 -9654 0.34983 0.36433 0.15789 5164.8 2024-05-07 19:16:39,406 INFO [main.py:798]
{rank 0/64} MD step = 7600 step time: 00:00:00.403677 Performance: 35.994 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 19:16:47,185 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 139.57 5654.8 15297 -9642 -9642 0.35362 0.36817 0.15997 5214.7 2024-05-07 19:17:26,577 INFO [main.py:798]
{rank 0/64} MD step = 7700 step time: 00:00:00.401607 Performance: 36.002 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 19:17:35,189 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 137.41 5162.9 15060 -9897.5 -9897.5 0.35728 0.37095 0.16342 5215.7 2024-05-07 19:18:15,497 INFO [main.py:798]
{rank 0/64} MD step = 7800 step time: 00:00:00.395919 Performance: 35.993 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 19:18:25,215 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 139.6 5448.6 15301 -9852.2 -9852.2 0.36375 0.37574 0.16601 5261.6 2024-05-07 19:19:05,337 INFO [main.py:798]
{rank 0/64} MD step = 7900 step time: 00:00:00.386967 Performance: 35.976 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 19:19:12,985 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 140.41 5660 15389 -9728.8 -9728.8 0.36866 0.38084 0.1703 5288.8 2024-05-07 19:19:53,927 INFO [main.py:798]
{rank 0/64} MD step = 8000 step time: 00:00:00.375980 Performance: 35.970 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 19:19:59,653 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 140.63 5714.4 15414 -9699.3 -9699.3 0.37356 0.38787 0.17384 5327.3 2024-05-07 19:20:41,831 INFO [main.py:798]
{rank 0/64} MD step = 8100 step time: 00:00:00.427471 Performance: 35.972 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 19:20:49,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8100 1620 141.43 5738.3 15501 -9762.6 -9762.6 0.37825 0.39262 0.17675 5346.4 2024-05-07 19:21:29,784 INFO [main.py:798]
{rank 0/64} MD step = 8200 step time: 00:00:00.398990 Performance: 35.973 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 19:21:35,018 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 139.47 5638.7 15286 -9647.4 -9647.4 0.3849 0.39819 0.17955 5384.1 2024-05-07 19:22:16,660 INFO [main.py:798]
{rank 0/64} MD step = 8300 step time: 00:00:00.425508 Performance: 35.983 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 19:22:33,129 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 139.6 5552.8 15301 -9747.9 -9747.9 0.38993 0.40315 0.18101 5413.9 2024-05-07 19:23:13,451 INFO [main.py:798]
{rank 0/64} MD step = 8400 step time: 00:00:00.656740 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 19:23:21,523 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 139.81 5549.3 15324 -9774.5 -9774.5 0.39478 0.40764 0.18668 5467.2 2024-05-07 19:24:01,051 INFO [main.py:798]
{rank 0/64} MD step = 8500 step time: 00:00:00.461591 Performance: 35.910 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 19:24:07,829 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 139.97 5651.9 15341 -9689 -9689 0.39935 0.41282 0.18963 5498 2024-05-07 19:24:47,929 INFO [main.py:798]
{rank 0/64} MD step = 8600 step time: 00:00:00.410655 Performance: 35.920 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 19:24:55,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8600 1720 139.11 5637.3 15247 -9609.5 -9609.5 0.40307 0.41661 0.19163 5560.2 2024-05-07 19:25:35,319 INFO [main.py:798]
{rank 0/64} MD step = 8700 step time: 00:00:00.436559 Performance: 35.927 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 19:25:43,714 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 137.21 5401.1 15039 -9637.7 -9637.7 0.40878 0.42016 0.19163 5601.3 2024-05-07 19:26:24,053 INFO [main.py:798]
{rank 0/64} MD step = 8800 step time: 00:00:00.423305 Performance: 35.921 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 19:26:30,425 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 140.09 5645.5 15354 -9708.2 -9708.2 0.41419 0.423 0.19289 5624.2 2024-05-07 19:27:10,115 INFO [main.py:798]
{rank 0/64} MD step = 8900 step time: 00:00:00.402683 Performance: 35.938 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 19:27:20,088 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 138.47 5448.2 15177 -9728.8 -9728.8 0.41964 0.4286 0.19281 5673.6 2024-05-07 19:28:01,245 INFO [main.py:798]
{rank 0/64} MD step = 9000 step time: 00:00:00.408491 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 19:28:10,880 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 139.7 5593.4 15312 -9718.5 -9718.5 0.42336 0.432 0.19639 5696 2024-05-07 19:28:50,805 INFO [main.py:798]
{rank 0/64} MD step = 9100 step time: 00:00:00.408335 Performance: 35.901 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-07 19:28:58,336 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 139.47 5712.2 15286 -9574 -9574 0.42886 0.43482 0.19704 5737.8 2024-05-07 19:29:38,155 INFO [main.py:798]
{rank 0/64} MD step = 9200 step time: 00:00:00.431533 Performance: 35.907 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 19:29:47,410 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 142.05 5927.4 15569 -9641.7 -9641.7 0.4326 0.43942 0.19921 5754.6 2024-05-07 19:30:26,792 INFO [main.py:798]
{rank 0/64} MD step = 9300 step time: 00:00:00.403087 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 19:30:34,869 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 139.67 5491.9 15308 -9816.4 -9816.4 0.43773 0.44444 0.20113 5771.9 2024-05-07 19:31:14,700 INFO [main.py:798]
{rank 0/64} MD step = 9400 step time: 00:00:00.398140 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 19:31:23,072 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 141.48 5838.8 15506 -9667.4 -9667.4 0.44239 0.44909 0.20254 5795.1 2024-05-07 19:32:00,766 INFO [main.py:798]
{rank 0/64} MD step = 9500 step time: 00:00:00.406725 Performance: 35.921 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 19:32:09,926 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 142.43 5838.6 15610 -9771.7 -9771.7 0.44787 0.45189 0.20371 5825.6 2024-05-07 19:32:49,637 INFO [main.py:798]
{rank 0/64} MD step = 9600 step time: 00:00:00.391189 Performance: 35.915 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 19:32:58,539 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 139.55 5717.7 15295 -9576.9 -9576.9 0.45273 0.4554 0.20639 5871.5 2024-05-07 19:33:37,940 INFO [main.py:798]
{rank 0/64} MD step = 9700 step time: 00:00:00.423594 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 19:33:44,215 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 138.42 5402.1 15171 -9769.1 -9769.1 0.45644 0.46272 0.20906 5890.3 2024-05-07 19:34:23,331 INFO [main.py:798]
{rank 0/64} MD step = 9800 step time: 00:00:00.423692 Performance: 35.935 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 19:34:31,195 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 139.11 5599 15246 -9647.5 -9647.5 0.4609 0.46917 0.21255 5933 2024-05-07 19:35:10,136 INFO [main.py:798]
{rank 0/64} MD step = 9900 step time: 00:00:00.386764 Performance: 35.944 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 19:35:16,775 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9900 1980 138.64 5535.1 15195 -9660.3 -9660.3 0.46635 0.47336 0.21437 5941.7 2024-05-07 19:35:56,712 INFO [main.py:798]
{rank 0/64} MD step = 10000 step time: 00:00:00.437010 Performance: 35.956 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 19:36:03,163 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 139.58 5496.8 15298 -9800.8 -9800.8 0.47073 0.47896 0.21687 5978.3 2024-05-07 19:36:43,662 INFO [main.py:798]
{rank 0/64} MD step = 10100 step time: 00:00:00.441783 Performance: 35.964 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 19:36:51,331 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10100 2020 140.18 5752.7 15364 -9611.7 -9611.7 0.47504 0.48361 0.22091 6043.1 2024-05-07 19:37:31,027 INFO [main.py:798]
{rank 0/64} MD step = 10200 step time: 00:00:00.418269 Performance: 35.969 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 19:37:37,926 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 140.99 5784 15452 -9668.5 -9668.5 0.47866 0.48989 0.223 6061.9 2024-05-07 19:38:17,673 INFO [main.py:798]
{rank 0/64} MD step = 10300 step time: 00:00:00.434343 Performance: 35.979 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 19:38:26,726 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 142.43 5896 15610 -9714.4 -9714.4 0.48318 0.49633 0.22473 6080 2024-05-07 19:39:07,193 INFO [main.py:798]
{rank 0/64} MD step = 10400 step time: 00:00:00.438126 Performance: 35.968 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 19:39:11,745 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 140.79 5799.5 15431 -9631.3 -9631.3 0.48813 0.50064 0.22881 6121.6 2024-05-07 19:39:51,304 INFO [main.py:798]
{rank 0/64} MD step = 10500 step time: 00:00:00.401254 Performance: 35.996 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 19:40:01,430 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 140.25 5694 15372 -9677.7 -9677.7 0.49283 0.50498 0.22984 6168.4 2024-05-07 19:40:41,200 INFO [main.py:798]
{rank 0/64} MD step = 10600 step time: 00:00:00.379286 Performance: 35.983 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 19:40:47,578 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 138.49 5553.3 15178 -9625 -9625 0.4982 0.50938 0.23335 6197.4 2024-05-07 19:41:29,050 INFO [main.py:798]
{rank 0/64} MD step = 10700 step time: 00:00:00.375402 Performance: 35.984 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 19:41:38,739 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 138.95 5588.7 15229 -9640.8 -9640.8 0.5037 0.51593 0.23572 6254.3 2024-05-07 19:42:18,766 INFO [main.py:798]
{rank 0/64} MD step = 10800 step time: 00:00:00.415577 Performance: 35.972 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 19:42:25,305 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 140.99 5846.7 15452 -9605.7 -9605.7 0.50929 0.51892 0.23746 6269.5 2024-05-07 19:43:05,354 INFO [main.py:798]
{rank 0/64} MD step = 10900 step time: 00:00:00.425882 Performance: 35.982 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 19:43:16,438 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 140.11 5593.2 15356 -9763.2 -9763.2 0.51601 0.52372 0.23985 6308.1 2024-05-07 19:43:54,769 INFO [main.py:798]
{rank 0/64} MD step = 11000 step time: 00:00:00.404849 Performance: 35.973 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 19:44:03,577 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 140.03 5696.1 15348 -9651.5 -9651.5 0.52031 0.52878 0.24165 6363.7 2024-05-07 19:44:43,677 INFO [main.py:798]
{rank 0/64} MD step = 11100 step time: 00:00:00.446831 Performance: 35.967 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 19:44:53,190 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 138.93 5573 15227 -9654.1 -9654.1 0.52557 0.53392 0.24119 6369.1 2024-05-07 19:45:33,690 INFO [main.py:798]
{rank 0/64} MD step = 11200 step time: 00:00:00.436025 Performance: 35.954 ns/day 0.668 hours/ns 2.081 steps/s 2024-05-07 19:45:40,164 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 137.92 5472.8 15116 -9643.3 -9643.3 0.53106 0.53961 0.2447 6438.5 2024-05-07 19:46:20,715 INFO [main.py:798]
{rank 0/64} MD step = 11300 step time: 00:00:00.399970 Performance: 35.961 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 19:46:25,523 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 140.55 5663.9 15405 -9740.8 -9740.8 0.53413 0.54554 0.24785 6455.3 2024-05-07 19:47:07,515 INFO [main.py:798]
{rank 0/64} MD step = 11400 step time: 00:00:00.421003 Performance: 35.969 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 19:47:20,762 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 139.33 5735.4 15271 -9535.8 -9535.8 0.53845 0.55245 0.25083 6507 2024-05-07 19:48:00,164 INFO [main.py:798]
{rank 0/64} MD step = 11500 step time: 00:00:00.355903 Performance: 35.939 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 19:48:06,575 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 140.7 5656 15421 -9764.5 -9764.5 0.54437 0.55756 0.25332 6522.7 2024-05-07 19:48:47,188 INFO [main.py:798]
{rank 0/64} MD step = 11600 step time: 00:00:00.438493 Performance: 35.946 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 19:48:52,809 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 141.44 5849.9 15502 -9651.7 -9651.7 0.5478 0.56243 0.2556 6557.7 2024-05-07 19:49:31,400 INFO [main.py:798]
{rank 0/64} MD step = 11700 step time: 00:00:00.425072 Performance: 35.970 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 19:49:38,953 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 138.26 5512.2 15153 -9641.1 -9641.1 0.55392 0.56605 0.2599 6587.6 2024-05-07 19:50:18,111 INFO [main.py:798]
{rank 0/64} MD step = 11800 step time: 00:00:00.377183 Performance: 35.979 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 19:50:26,113 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 138.54 5517.2 15184 -9667 -9667 0.55832 0.5707 0.2623 6628.7 2024-05-07 19:51:05,812 INFO [main.py:798]
{rank 0/64} MD step = 11900 step time: 00:00:00.386239 Performance: 35.981 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 19:51:12,258 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 141.39 5689.9 15497 -9807.1 -9807.1 0.563 0.57359 0.26649 6632.2 2024-05-07 19:51:52,813 INFO [main.py:798]
{rank 0/64} MD step = 12000 step time: 00:00:00.392702 Performance: 35.987 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 19:51:56,986 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 138.66 5542.6 15198 -9655 -9655 0.5671 0.57933 0.26773 6693.3 2024-05-07 19:52:38,512 INFO [main.py:798]
{rank 0/64} MD step = 12100 step time: 00:00:00.390292 Performance: 36.002 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 19:52:47,847 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 139.09 5516.9 15245 -9727.6 -9727.6 0.57165 0.58407 0.26813 6724.2 2024-05-07 19:53:27,756 INFO [main.py:798]
{rank 0/64} MD step = 12200 step time: 00:00:00.427775 Performance: 35.994 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 19:53:34,559 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 139.55 5440.2 15295 -9855.1 -9855.1 0.57687 0.58893 0.26937 6741.6 2024-05-07 19:54:12,335 INFO [main.py:798]
{rank 0/64} MD step = 12300 step time: 00:00:00.419254 Performance: 36.015 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 19:54:18,644 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 141.32 5796.5 15488 -9692 -9692 0.58102 0.59287 0.27062 6811.7 2024-05-07 19:54:59,230 INFO [main.py:798]
{rank 0/64} MD step = 12400 step time: 00:00:00.435413 Performance: 36.021 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 19:55:10,715 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 139.84 5596.2 15327 -9730.9 -9730.9 0.5868 0.59866 0.27148 6840.9 2024-05-07 19:55:50,517 INFO [main.py:798]
{rank 0/64} MD step = 12500 step time: 00:00:00.403818 Performance: 36.002 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 19:55:58,271 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 139.35 5583.4 15273 -9689.8 -9689.8 0.59192 0.60445 0.27331 6857.9 2024-05-07 19:56:38,600 INFO [main.py:798]
{rank 0/64} MD step = 12600 step time: 00:00:00.429615 Performance: 36.001 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 19:56:46,009 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 138.62 5523.8 15193 -9669.2 -9669.2 0.59654 0.60941 0.27299 6895.9 2024-05-07 19:57:26,480 INFO [main.py:798]
{rank 0/64} MD step = 12700 step time: 00:00:00.397281 Performance: 36.002 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 19:57:33,713 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 142.59 6084.5 15629 -9544.1 -9544.1 0.60171 0.61457 0.274 6954.3 2024-05-07 19:58:13,321 INFO [main.py:798]
{rank 0/64} MD step = 12800 step time: 00:00:00.421663 Performance: 36.009 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-07 19:58:24,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12800 2560 141.57 5838.7 15516 -9677.4 -9677.4 0.60621 0.61863 0.2768 6983.5 2024-05-07 19:59:02,985 INFO [main.py:798]
{rank 0/64} MD step = 12900 step time: 00:00:00.385305 Performance: 35.999 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 19:59:08,963 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 140.09 5741.4 15354 -9613.1 -9613.1 0.61261 0.62388 0.2764 7045.9 2024-05-07 19:59:49,061 INFO [main.py:798]
{rank 0/64} MD step = 13000 step time: 00:00:00.386204 Performance: 36.010 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 19:59:55,353 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 139 5567.4 15234 -9666.7 -9666.7 0.61699 0.62662 0.27963 7068.9 2024-05-07 20:00:35,146 INFO [main.py:798]
{rank 0/64} MD step = 13100 step time: 00:00:00.421703 Performance: 36.021 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 20:00:41,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13100 2620 139.46 5539.7 15285 -9745.7 -9745.7 0.6232 0.63146 0.2819 7089.3 2024-05-07 20:01:22,629 INFO [main.py:798]
{rank 0/64} MD step = 13200 step time: 00:00:00.418361 Performance: 36.024 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 20:01:29,321 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 141.4 5882.1 15498 -9615.7 -9615.7 0.62824 0.63531 0.28379 7093.3 2024-05-07 20:02:09,616 INFO [main.py:798]
{rank 0/64} MD step = 13300 step time: 00:00:00.422873 Performance: 36.029 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 20:02:14,678 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 137.85 5528.5 15108 -9579.8 -9579.8 0.63402 0.64019 0.28645 7128.6 2024-05-07 20:02:55,128 INFO [main.py:798]
{rank 0/64} MD step = 13400 step time: 00:00:00.399363 Performance: 36.043 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 20:03:00,457 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 140.92 5760.4 15445 -9685.1 -9685.1 0.63836 0.64273 0.28718 7171.6 2024-05-07 20:03:40,343 INFO [main.py:798]
{rank 0/64} MD step = 13500 step time: 00:00:00.385461 Performance: 36.058 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 20:03:47,354 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 139.9 5611.3 15333 -9721.7 -9721.7 0.6429 0.64767 0.28904 7189.6 2024-05-07 20:04:28,314 INFO [main.py:798]
{rank 0/64} MD step = 13600 step time: 00:00:00.394180 Performance: 36.058 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 20:04:36,785 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 139.83 5591.7 15326 -9734.3 -9734.3 0.64857 0.65155 0.2923 7203.1 2024-05-07 20:05:17,345 INFO [main.py:798]
{rank 0/64} MD step = 13700 step time: 00:00:00.430938 Performance: 36.052 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 20:05:23,163 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 140.21 5788.4 15368 -9579.2 -9579.2 0.65457 0.65377 0.29419 7286.4 2024-05-07 20:06:02,053 INFO [main.py:798]
{rank 0/64} MD step = 13800 step time: 00:00:00.367660 Performance: 36.069 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-07 20:06:10,239 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 140.53 5683.9 15403 -9718.7 -9718.7 0.65897 0.65855 0.2972 7299.8 2024-05-07 20:06:50,725 INFO [main.py:798]
{rank 0/64} MD step = 13900 step time: 00:00:00.362040 Performance: 36.065 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-07 20:06:56,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13900 2780 138.26 5520.8 15154 -9632.9 -9632.9 0.66377 0.66404 0.29981 7354.3 2024-05-07 20:07:35,342 INFO [main.py:798]
{rank 0/64} MD step = 14000 step time: 00:00:00.387337 Performance: 36.083 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-07 20:07:40,950 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 140.96 5899.6 15449 -9549.5 -9549.5 0.66845 0.6688 0.302 7408.9 2024-05-07 20:08:22,185 INFO [main.py:798]
{rank 0/64} MD step = 14100 step time: 00:00:00.397828 Performance: 36.088 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-07 20:08:27,526 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 138.55 5482.2 15185 -9703.3 -9703.3 0.67316 0.67379 0.30676 7412.4 2024-05-07 20:09:08,379 INFO [main.py:798]
{rank 0/64} MD step = 14200 step time: 00:00:00.358963 Performance: 36.097 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-07 20:09:29,045 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 138.91 5521.8 15225 -9702.8 -9702.8 0.67885 0.67819 0.30967 7425.7 2024-05-07 20:10:09,089 INFO [main.py:798]
{rank 0/64} MD step = 14300 step time: 00:00:00.347964 Performance: 36.030 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 20:10:16,706 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 137.5 5359.7 15070 -9710.4 -9710.4 0.68282 0.68251 0.31107 7475.8 2024-05-07 20:10:57,370 INFO [main.py:798]
{rank 0/64} MD step = 14400 step time: 00:00:00.364119 Performance: 36.028 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 20:11:07,036 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 140.84 5624.3 15436 -9811.9 -9811.9 0.68724 0.68923 0.31396 7486.7 2024-05-07 20:11:46,865 INFO [main.py:798]
{rank 0/64} MD step = 14500 step time: 00:00:00.356796 Performance: 36.020 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 20:11:54,750 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 139.99 5612.5 15343 -9730.6 -9730.6 0.69212 0.6949 0.3148 7533.1 2024-05-07 20:12:34,810 INFO [main.py:798]
{rank 0/64} MD step = 14600 step time: 00:00:00.371405 Performance: 36.020 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 20:12:42,256 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 141.41 5811 15499 -9687.5 -9687.5 0.69629 0.69791 0.31704 7587 2024-05-07 20:13:22,065 INFO [main.py:798]
{rank 0/64} MD step = 14700 step time: 00:00:00.385152 Performance: 36.024 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 20:13:30,635 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 139.62 5664.4 15303 -9638.3 -9638.3 0.7036 0.70198 0.31818 7613.5 2024-05-07 20:14:09,793 INFO [main.py:798]
{rank 0/64} MD step = 14800 step time: 00:00:00.405294 Performance: 36.025 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 20:14:16,482 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 138.55 5601.9 15185 -9582.8 -9582.8 0.70895 0.70558 0.32028 7605 2024-05-07 20:14:56,556 INFO [main.py:798]
{rank 0/64} MD step = 14900 step time: 00:00:00.410353 Performance: 36.031 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 20:15:03,188 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 139.7 5628.3 15312 -9683.3 -9683.3 0.71417 0.70973 0.32198 7662.4 2024-05-07 20:15:43,138 INFO [main.py:798]
{rank 0/64} MD step = 15000 step time: 00:00:00.372965 Performance: 36.038 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 20:15:51,420 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 141.43 5697.2 15501 -9803.7 -9803.7 0.71952 0.71642 0.32482 7672 2024-05-07 20:16:30,393 INFO [main.py:798]
{rank 0/64} MD step = 15100 step time: 00:00:00.414856 Performance: 36.042 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 20:16:38,027 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 140.45 5706.2 15394 -9687.7 -9687.7 0.72444 0.72139 0.3287 7713.4 2024-05-07 20:17:18,080 INFO [main.py:798]
{rank 0/64} MD step = 15200 step time: 00:00:00.380740 Performance: 36.043 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 20:17:25,301 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 139.46 5630.1 15285 -9654.8 -9654.8 0.73082 0.72651 0.33044 7758.3 2024-05-07 20:18:05,480 INFO [main.py:798]
{rank 0/64} MD step = 15300 step time: 00:00:00.378344 Performance: 36.046 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 20:18:12,862 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 138.89 5296.9 15222 -9925.4 -9925.4 0.73513 0.73116 0.33358 7781.4 2024-05-07 20:18:53,066 INFO [main.py:798]
{rank 0/64} MD step = 15400 step time: 00:00:00.401976 Performance: 36.047 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 20:18:58,890 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 140.85 5660 15437 -9777.1 -9777.1 0.73917 0.73765 0.33808 7803.4 2024-05-07 20:19:40,081 INFO [main.py:798]
{rank 0/64} MD step = 15500 step time: 00:00:00.411492 Performance: 36.052 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 20:19:48,044 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 140.99 5759.2 15453 -9693.9 -9693.9 0.74301 0.74311 0.34032 7821.9 2024-05-07 20:20:27,751 INFO [main.py:798]
{rank 0/64} MD step = 15600 step time: 00:00:00.387967 Performance: 36.053 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 20:20:36,377 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 138.95 5411.8 15230 -9817.8 -9817.8 0.74848 0.74861 0.34176 7841.3 2024-05-07 20:21:13,966 INFO [main.py:798]
{rank 0/64} MD step = 15700 step time: 00:00:00.405827 Performance: 36.061 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 20:21:26,806 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 141.07 5813.9 15462 -9647.7 -9647.7 0.75387 0.75353 0.34362 7890.7 2024-05-07 20:22:06,576 INFO [main.py:798]
{rank 0/64} MD step = 15800 step time: 00:00:00.425063 Performance: 36.039 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 20:22:13,265 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 140.9 5796.6 15443 -9646.5 -9646.5 0.75884 0.75808 0.34479 7952.9 2024-05-07 20:22:51,399 INFO [main.py:798]
{rank 0/64} MD step = 15900 step time: 00:00:00.392819 Performance: 36.054 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 20:22:59,011 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 138.76 5579.3 15208 -9628.5 -9628.5 0.76553 0.76237 0.34648 7976.7 2024-05-07 20:23:38,234 INFO [main.py:798]
{rank 0/64} MD step = 16000 step time: 00:00:00.372815 Performance: 36.059 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 20:23:49,562 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 138.1 5479.3 15136 -9656.7 -9656.7 0.76838 0.76648 0.34871 8012.1 2024-05-07 20:24:29,346 INFO [main.py:798]
{rank 0/64} MD step = 16100 step time: 00:00:00.353093 Performance: 36.044 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 20:24:41,609 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 140.82 5815.7 15434 -9618.2 -9618.2 0.77348 0.77174 0.35076 8051.6 2024-05-07 20:25:23,081 INFO [main.py:798]
{rank 0/64} MD step = 16200 step time: 00:00:00.391087 Performance: 36.017 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 20:25:30,715 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 140.34 5584.1 15382 -9797.6 -9797.6 0.77693 0.77616 0.35128 8096.6 2024-05-07 20:26:11,598 INFO [main.py:798]
{rank 0/64} MD step = 16300 step time: 00:00:00.355028 Performance: 36.015 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 20:26:17,953 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 142.45 5921.7 15613 -9691.1 -9691.1 0.78366 0.78107 0.35486 8120.7 2024-05-07 20:26:59,129 INFO [main.py:798]
{rank 0/64} MD step = 16400 step time: 00:00:00.376716 Performance: 36.017 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 20:27:15,729 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 139.07 5516.4 15242 -9725.8 -9725.8 0.78896 0.78404 0.35604 8145.1 2024-05-07 20:27:55,585 INFO [main.py:798]
{rank 0/64} MD step = 16500 step time: 00:00:00.331274 Performance: 35.978 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 20:28:16,349 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 141.96 5810.1 15559 -9749.2 -9749.2 0.79454 0.78868 0.35682 8217.5 2024-05-07 20:28:56,939 INFO [main.py:798]
{rank 0/64} MD step = 16600 step time: 00:00:00.424233 Performance: 35.918 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 20:29:08,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16600 3320 138.08 5373.5 15134 -9760.2 -9760.2 0.79797 0.79374 0.35884 8229.9 2024-05-07 20:29:47,724 INFO [main.py:798]
{rank 0/64} MD step = 16700 step time: 00:00:00.398754 Performance: 35.906 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 20:29:58,332 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 139.78 5640.3 15320 -9680.1 -9680.1 0.8031 0.79892 0.36261 8266 2024-05-07 20:30:40,122 INFO [main.py:798]
{rank 0/64} MD step = 16800 step time: 00:00:00.420267 Performance: 35.887 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 20:30:52,631 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 139.95 5594.7 15338 -9743.5 -9743.5 0.81001 0.80424 0.36581 8298.2 2024-05-07 20:31:32,798 INFO [main.py:798]
{rank 0/64} MD step = 16900 step time: 00:00:00.437671 Performance: 35.867 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 20:31:44,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16900 3380 138.44 5524.5 15173 -9648.5 -9648.5 0.81734 0.8101 0.3673 8311.1 2024-05-07 20:32:26,803 INFO [main.py:798]
{rank 0/64} MD step = 17000 step time: 00:00:00.439334 Performance: 35.842 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-07 20:32:38,262 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 138.56 5620.8 15187 -9565.8 -9565.8 0.82218 0.81523 0.37107 8362.3 2024-05-07 20:33:19,535 INFO [main.py:798]
{rank 0/64} MD step = 17100 step time: 00:00:00.426577 Performance: 35.822 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-07 20:33:27,308 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 136.74 5227.9 14987 -9759.1 -9759.1 0.82664 0.82039 0.37423 8398.7 2024-05-07 20:34:06,886 INFO [main.py:798]
{rank 0/64} MD step = 17200 step time: 00:00:00.384769 Performance: 35.826 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-07 20:34:13,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17200 3440 142.38 6016.9 15605 -9588 -9588 0.83197 0.82334 0.37496 8425.4 2024-05-07 20:34:52,701 INFO [main.py:798]
{rank 0/64} MD step = 17300 step time: 00:00:00.377872 Performance: 35.836 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-07 20:34:57,397 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 140.02 5721.1 15346 -9625 -9625 0.83679 0.82732 0.37665 8428.1 2024-05-07 20:35:39,527 INFO [main.py:798]
{rank 0/64} MD step = 17400 step time: 00:00:00.433397 Performance: 35.842 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-07 20:35:45,356 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 140.42 5650.2 15390 -9739.5 -9739.5 0.84096 0.83228 0.3781 8492.8 2024-05-07 20:36:25,370 INFO [main.py:798]
{rank 0/64} MD step = 17500 step time: 00:00:00.380004 Performance: 35.852 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-07 20:36:30,380 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 138.68 5640.9 15200 -9558.6 -9558.6 0.84932 0.83829 0.37991 8545.5 2024-05-07 20:37:12,070 INFO [main.py:798]
{rank 0/64} MD step = 17600 step time: 00:00:00.394115 Performance: 35.859 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-07 20:37:18,099 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 140.53 5694.6 15402 -9707.3 -9707.3 0.85277 0.8445 0.38242 8562 2024-05-07 20:37:57,758 INFO [main.py:798]
{rank 0/64} MD step = 17700 step time: 00:00:00.394280 Performance: 35.869 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 20:38:04,530 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 140.41 5736.4 15390 -9653.1 -9653.1 0.85656 0.84769 0.38585 8608.6 2024-05-07 20:38:42,841 INFO [main.py:798]
{rank 0/64} MD step = 17800 step time: 00:00:00.415640 Performance: 35.882 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 20:38:49,251 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 140.33 5710.4 15380 -9669.6 -9669.6 0.86171 0.85358 0.38758 8681.4 2024-05-07 20:39:28,688 INFO [main.py:798]
{rank 0/64} MD step = 17900 step time: 00:00:00.399504 Performance: 35.892 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 20:39:34,980 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 138.97 5573.6 15232 -9658.1 -9658.1 0.86645 0.85875 0.38789 8700 2024-05-07 20:40:14,680 INFO [main.py:798]
{rank 0/64} MD step = 18000 step time: 00:00:00.399003 Performance: 35.901 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-07 20:40:20,668 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 140.55 5657.5 15405 -9747.1 -9747.1 0.87182 0.86263 0.39076 8712.3 2024-05-07 20:41:01,139 INFO [main.py:798]
{rank 0/64} MD step = 18100 step time: 00:00:00.387587 Performance: 35.908 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 20:41:07,001 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 138.51 5478 15181 -9702.9 -9702.9 0.87696 0.86868 0.39061 8753.3 2024-05-07 20:41:47,229 INFO [main.py:798]
{rank 0/64} MD step = 18200 step time: 00:00:00.405135 Performance: 35.916 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 20:41:54,181 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 140.94 5897.4 15447 -9549.5 -9549.5 0.88294 0.87213 0.39326 8794.5 2024-05-07 20:42:34,504 INFO [main.py:798]
{rank 0/64} MD step = 18300 step time: 00:00:00.399467 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 20:42:48,906 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 138.91 5562.7 15225 -9662.4 -9662.4 0.88841 0.87716 0.39663 8836.4 2024-05-07 20:43:29,014 INFO [main.py:798]
{rank 0/64} MD step = 18400 step time: 00:00:00.423201 Performance: 35.893 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 20:43:48,379 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 137.2 5382.5 15037 -9654.5 -9654.5 0.89317 0.88157 0.39909 8895.8 2024-05-07 20:44:27,121 INFO [main.py:798]
{rank 0/64} MD step = 18500 step time: 00:00:00.434874 Performance: 35.853 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-07 20:44:42,151 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 141.92 5795.7 15555 -9759.2 -9759.2 0.89856 0.88721 0.40082 8892.7 2024-05-07 20:45:20,354 INFO [main.py:798]
{rank 0/64} MD step = 18600 step time: 00:00:00.417203 Performance: 35.833 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-07 20:45:27,833 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 138.79 5543.1 15212 -9668.9 -9668.9 0.90284 0.89133 0.40425 8920.4 2024-05-07 20:46:06,884 INFO [main.py:798]
{rank 0/64} MD step = 18700 step time: 00:00:00.408184 Performance: 35.840 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-07 20:46:12,511 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 138.21 5362.4 15148 -9785.9 -9785.9 0.90641 0.89407 0.40789 8963.3 2024-05-07 20:46:51,950 INFO [main.py:798]
{rank 0/64} MD step = 18800 step time: 00:00:00.396155 Performance: 35.852 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-07 20:47:00,317 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 139.14 5623.7 15250 -9626 -9626 0.91192 0.89786 0.4095 9017.1 2024-05-07 20:47:38,874 INFO [main.py:798]
{rank 0/64} MD step = 18900 step time: 00:00:00.400000 Performance: 35.857 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-07 20:47:44,379 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 139.63 5492.6 15304 -9811 -9811 0.91819 0.90272 0.41147 9030.7 2024-05-07 20:48:24,035 INFO [main.py:798]
{rank 0/64} MD step = 19000 step time: 00:00:00.397064 Performance: 35.869 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 20:48:31,638 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 139.94 5480.3 15338 -9857.7 -9857.7 0.92333 0.90769 0.41362 9064.9 2024-05-07 20:49:10,398 INFO [main.py:798]
{rank 0/64} MD step = 19100 step time: 00:00:00.371347 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 20:49:22,856 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19100 3820 138.52 5565.7 15182 -9616.1 -9616.1 0.92878 0.90971 0.41736 9122.3 2024-05-07 20:50:03,247 INFO [main.py:798]
{rank 0/64} MD step = 19200 step time: 00:00:00.370400 Performance: 35.858 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-07 20:50:09,810 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 140.98 5660.2 15451 -9791.1 -9791.1 0.93403 0.91458 0.41829 9159.5 2024-05-07 20:50:50,655 INFO [main.py:798]
{rank 0/64} MD step = 19300 step time: 00:00:00.372025 Performance: 35.861 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-07 20:50:56,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19300 3860 138.57 5505.1 15187 -9682.1 -9682.1 0.93933 0.91851 0.42149 9193.1 2024-05-07 20:51:34,355 INFO [main.py:798]
{rank 0/64} MD step = 19400 step time: 00:00:00.390974 Performance: 35.878 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 20:51:37,949 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 140.71 5724.4 15423 -9698.1 -9698.1 0.94386 0.92412 0.4233 9224.8 2024-05-07 20:52:20,663 INFO [main.py:798]
{rank 0/64} MD step = 19500 step time: 00:00:00.372301 Performance: 35.885 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 20:52:27,047 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 139.71 5690.8 15312 -9621.6 -9621.6 0.94763 0.92944 0.4254 9255.8 2024-05-07 20:53:06,779 INFO [main.py:798]
{rank 0/64} MD step = 19600 step time: 00:00:00.348209 Performance: 35.893 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 20:53:13,504 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 140.65 5769.2 15415 -9646.3 -9646.3 0.95141 0.93641 0.42882 9271.2 2024-05-07 20:53:54,087 INFO [main.py:798]
{rank 0/64} MD step = 19700 step time: 00:00:00.384174 Performance: 35.896 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 20:53:59,773 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 141.99 5984.7 15563 -9577.9 -9577.9 0.95579 0.94291 0.43122 9302.9 2024-05-07 20:54:40,598 INFO [main.py:798]
{rank 0/64} MD step = 19800 step time: 00:00:00.357813 Performance: 35.902 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 20:54:47,100 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 139.78 5585.2 15321 -9735.4 -9735.4 0.96238 0.94923 0.43332 9360.1 2024-05-07 20:55:27,307 INFO [main.py:798]
{rank 0/64} MD step = 19900 step time: 00:00:00.394461 Performance: 35.908 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 20:55:34,951 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 139.72 5593.3 15313 -9719.8 -9719.8 0.96759 0.95261 0.43635 9379.8 2024-05-07 20:56:13,564 INFO [main.py:798]
{rank 0/64} MD step = 20000 step time: 00:00:00.399198 Performance: 35.915 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 20:56:20,294 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 139.1 5538.8 15245 -9706.6 -9706.6 0.97231 0.95877 0.43895 9424 2024-05-07 20:57:00,426 INFO [main.py:798]
{rank 0/64} MD step = 20100 step time: 00:00:00.413349 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 20:57:06,219 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 139.86 5647.5 15329 -9681.5 -9681.5 0.9767 0.9642 0.44112 9455.6 2024-05-07 20:57:45,216 INFO [main.py:798]
{rank 0/64} MD step = 20200 step time: 00:00:00.370091 Performance: 35.932 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 20:57:50,664 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 141.5 5924.9 15509 -9584.1 -9584.1 0.98093 0.96882 0.44371 9501.3 2024-05-07 20:58:31,096 INFO [main.py:798]
{rank 0/64} MD step = 20300 step time: 00:00:00.376942 Performance: 35.940 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 20:58:37,373 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 140 5635.4 15344 -9708.5 -9708.5 0.98553 0.97324 0.44448 9507.7 2024-05-07 20:59:18,658 INFO [main.py:798]
{rank 0/64} MD step = 20400 step time: 00:00:00.432784 Performance: 35.942 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 20:59:22,629 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 142.29 5892.6 15595 -9702.6 -9702.6 0.98886 0.97903 0.4473 9541 2024-05-07 21:00:04,120 INFO [main.py:798]
{rank 0/64} MD step = 20500 step time: 00:00:00.375883 Performance: 35.951 ns/day 0.668 hours/ns 2.081 steps/s 2024-05-07 21:00:10,659 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 141.63 5815.9 15523 -9707.4 -9707.4 0.99331 0.98306 0.4528 9583.8 2024-05-07 21:00:49,430 INFO [main.py:798]
{rank 0/64} MD step = 20600 step time: 00:00:00.400270 Performance: 35.961 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 21:00:53,857 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 140.23 5654.6 15370 -9715.1 -9715.1 0.99785 0.9895 0.45195 9591.3 2024-05-07 21:01:36,315 INFO [main.py:798]
{rank 0/64} MD step = 20700 step time: 00:00:00.365034 Performance: 35.965 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 21:01:56,127 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 138.87 5546.6 15220 -9673.8 -9673.8 1.0033 0.99324 0.45433 9630 2024-05-07 21:02:34,563 INFO [main.py:798]
{rank 0/64} MD step = 20800 step time: 00:00:00.417770 Performance: 35.929 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 21:02:39,919 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 140.79 5750.3 15431 -9680.5 -9680.5 1.008 0.99819 0.4562 9677.9 2024-05-07 21:03:20,165 INFO [main.py:798]
{rank 0/64} MD step = 20900 step time: 00:00:00.420111 Performance: 35.938 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 21:03:25,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20900 4180 140.3 5710 15377 -9667 -9667 1.0127 1.0034 0.4572 9706.4 2024-05-07 21:04:05,966 INFO [main.py:798]
{rank 0/64} MD step = 21000 step time: 00:00:00.355208 Performance: 35.946 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 21:04:31,897 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 139.09 5449.3 15244 -9794.7 -9794.7 1.0177 1.0086 0.46155 9756.5 2024-05-07 21:05:11,237 INFO [main.py:798]
{rank 0/64} MD step = 21100 step time: 00:00:00.359586 Performance: 35.885 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:05:19,285 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21100 4220 138.57 5506.8 15188 -9681.1 -9681.1 1.0203 1.0128 0.46273 9768.4 2024-05-07 21:05:59,155 INFO [main.py:798]
{rank 0/64} MD step = 21200 step time: 00:00:00.406702 Performance: 35.886 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:06:07,108 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 141.38 5881.8 15495 -9613.1 -9613.1 1.0247 1.0183 0.46677 9836 2024-05-07 21:06:48,026 INFO [main.py:798]
{rank 0/64} MD step = 21300 step time: 00:00:00.394979 Performance: 35.883 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:06:57,826 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 140.71 5753 15422 -9669 -9669 1.0309 1.0246 0.46843 9828.3 2024-05-07 21:07:36,346 INFO [main.py:798]
{rank 0/64} MD step = 21400 step time: 00:00:00.429393 Performance: 35.883 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:07:43,161 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 140.85 5724.2 15437 -9713.1 -9713.1 1.0346 1.0284 0.47026 9883 2024-05-07 21:08:23,285 INFO [main.py:798]
{rank 0/64} MD step = 21500 step time: 00:00:00.411677 Performance: 35.887 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:08:29,940 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 140.72 5788.5 15423 -9634.9 -9634.9 1.0398 1.0335 0.47439 9921.1 2024-05-07 21:09:08,518 INFO [main.py:798]
{rank 0/64} MD step = 21600 step time: 00:00:00.396553 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:09:13,995 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 141.14 5863.7 15469 -9605.5 -9605.5 1.045 1.0401 0.47558 9955.8 2024-05-07 21:09:53,622 INFO [main.py:798]
{rank 0/64} MD step = 21700 step time: 00:00:00.403097 Performance: 35.907 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:10:02,471 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 139.94 5592.5 15338 -9745.5 -9745.5 1.0505 1.045 0.47843 9993.3 2024-05-07 21:10:41,770 INFO [main.py:798]
{rank 0/64} MD step = 21800 step time: 00:00:00.363630 Performance: 35.907 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:10:51,966 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 138.59 5676.1 15190 -9514 -9514 1.0565 1.0496 0.48073 10039 2024-05-07 21:11:31,985 INFO [main.py:798]
{rank 0/64} MD step = 21900 step time: 00:00:00.417298 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-07 21:11:37,106 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 139.65 5514 15306 -9792.1 -9792.1 1.064 1.0543 0.48279 10056 2024-05-07 21:12:18,521 INFO [main.py:798]
{rank 0/64} MD step = 22000 step time: 00:00:00.431267 Performance: 35.906 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:12:24,067 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 140.48 5779 15397 -9617.9 -9617.9 1.0671 1.0603 0.48586 10090 2024-05-07 21:13:03,863 INFO [main.py:798]
{rank 0/64} MD step = 22100 step time: 00:00:00.387796 Performance: 35.915 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:13:11,451 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 139.3 5601.4 15267 -9666 -9666 1.0719 1.0641 0.48659 10133 2024-05-07 21:13:52,793 INFO [main.py:798]
{rank 0/64} MD step = 22200 step time: 00:00:00.397404 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:14:00,415 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 140.23 5719.5 15370 -9650.3 -9650.3 1.0777 1.0683 0.48719 10158 2024-05-07 21:14:41,698 INFO [main.py:798]
{rank 0/64} MD step = 22300 step time: 00:00:00.406323 Performance: 35.910 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:14:48,231 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 140.94 5845.2 15447 -9601.9 -9601.9 1.0831 1.0722 0.48868 10185 2024-05-07 21:15:28,817 INFO [main.py:798]
{rank 0/64} MD step = 22400 step time: 00:00:00.380361 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:15:37,388 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 140.64 5785.1 15414 -9628.8 -9628.8 1.0894 1.0777 0.48864 10229 2024-05-07 21:16:17,574 INFO [main.py:798]
{rank 0/64} MD step = 22500 step time: 00:00:00.403578 Performance: 35.911 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:16:25,026 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 141.23 5702.1 15479 -9777.3 -9777.3 1.0948 1.083 0.4897 10263 2024-05-07 21:17:05,818 INFO [main.py:798]
{rank 0/64} MD step = 22600 step time: 00:00:00.383215 Performance: 35.910 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:17:15,876 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 136.98 5312.6 15013 -9700.7 -9700.7 1.1002 1.0883 0.4918 10278 2024-05-07 21:17:56,222 INFO [main.py:798]
{rank 0/64} MD step = 22700 step time: 00:00:00.407641 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:18:03,396 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 141.07 5964.1 15461 -9497 -9497 1.1038 1.0927 0.49222 10368 2024-05-07 21:18:44,387 INFO [main.py:798]
{rank 0/64} MD step = 22800 step time: 00:00:00.409472 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:18:50,411 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 138.7 5475.4 15202 -9726.1 -9726.1 1.11 1.0976 0.49578 10391 2024-05-07 21:19:30,205 INFO [main.py:798]
{rank 0/64} MD step = 22900 step time: 00:00:00.410399 Performance: 35.910 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:19:37,901 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 137.65 5458 15086 -9628.4 -9628.4 1.1152 1.1022 0.49831 10403 2024-05-07 21:20:18,049 INFO [main.py:798]
{rank 0/64} MD step = 23000 step time: 00:00:00.390806 Performance: 35.911 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:20:32,372 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 140.59 5748.7 15408 -9659.7 -9659.7 1.1196 1.1071 0.50119 10445 2024-05-07 21:21:12,657 INFO [main.py:798]
{rank 0/64} MD step = 23100 step time: 00:00:00.444004 Performance: 35.890 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:21:23,690 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 138.91 5497.7 15224 -9726.8 -9726.8 1.1233 1.1118 0.50437 10469 2024-05-07 21:22:05,293 INFO [main.py:798]
{rank 0/64} MD step = 23200 step time: 00:00:00.382298 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 21:22:10,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23200 4640 141.57 5703.5 15517 -9813.2 -9813.2 1.1294 1.1145 0.50625 10517 2024-05-07 21:22:50,833 INFO [main.py:798]
{rank 0/64} MD step = 23300 step time: 00:00:00.395274 Performance: 35.884 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:22:57,669 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 142.51 5879.8 15620 -9739.8 -9739.8 1.1344 1.1208 0.50863 10550 2024-05-07 21:23:37,893 INFO [main.py:798]
{rank 0/64} MD step = 23400 step time: 00:00:00.369593 Performance: 35.888 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:23:52,070 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 140.07 5542.1 15352 -9809.8 -9809.8 1.1397 1.1261 0.51104 10617 2024-05-07 21:24:32,356 INFO [main.py:798]
{rank 0/64} MD step = 23500 step time: 00:00:00.377650 Performance: 35.868 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 21:24:38,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23500 4700 140.14 5721.8 15360 -9638 -9638 1.1438 1.1318 0.51374 10619 2024-05-07 21:25:18,013 INFO [main.py:798]
{rank 0/64} MD step = 23600 step time: 00:00:00.394244 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 21:25:23,012 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 141.75 5861.3 15536 -9674.6 -9674.6 1.1477 1.138 0.51609 10662 2024-05-07 21:26:03,380 INFO [main.py:798]
{rank 0/64} MD step = 23700 step time: 00:00:00.384700 Performance: 35.885 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:26:13,983 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 139.21 5701.8 15258 -9556.1 -9556.1 1.1535 1.1412 0.52077 10691 2024-05-07 21:26:53,318 INFO [main.py:798]
{rank 0/64} MD step = 23800 step time: 00:00:00.396021 Performance: 35.879 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 21:26:59,862 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 141.12 5827.9 15467 -9639.4 -9639.4 1.158 1.1466 0.5246 10747 2024-05-07 21:27:39,740 INFO [main.py:798]
{rank 0/64} MD step = 23900 step time: 00:00:00.385349 Performance: 35.884 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:27:45,920 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 141.44 5986.6 15502 -9515.1 -9515.1 1.1641 1.1515 0.52869 10782 2024-05-07 21:28:26,225 INFO [main.py:798]
{rank 0/64} MD step = 24000 step time: 00:00:00.372600 Performance: 35.890 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:28:39,556 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 141.43 5804.7 15501 -9696.5 -9696.5 1.1704 1.1569 0.52981 10792 2024-05-07 21:29:19,179 INFO [main.py:798]
{rank 0/64} MD step = 24100 step time: 00:00:00.413467 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 21:29:24,127 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 142.07 5876.2 15571 -9694.9 -9694.9 1.1742 1.1625 0.53028 10864 2024-05-07 21:30:04,409 INFO [main.py:798]
{rank 0/64} MD step = 24200 step time: 00:00:00.385880 Performance: 35.884 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:30:11,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24200 4840 138.57 5557.7 15187 -9629.6 -9629.6 1.1784 1.1685 0.5322 10923 2024-05-07 21:30:51,833 INFO [main.py:798]
{rank 0/64} MD step = 24300 step time: 00:00:00.423733 Performance: 35.886 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:30:59,241 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 138.55 5451.3 15185 -9733.8 -9733.8 1.1824 1.1745 0.53405 10940 2024-05-07 21:31:38,854 INFO [main.py:798]
{rank 0/64} MD step = 24400 step time: 00:00:00.384858 Performance: 35.889 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:31:43,156 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 140.32 5708.8 15380 -9670.8 -9670.8 1.1876 1.1789 0.53853 10981 2024-05-07 21:32:24,461 INFO [main.py:798]
{rank 0/64} MD step = 24500 step time: 00:00:00.397651 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:32:31,429 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 140 5533.6 15344 -9810.3 -9810.3 1.1928 1.1869 0.54228 10994 2024-05-07 21:33:10,470 INFO [main.py:798]
{rank 0/64} MD step = 24600 step time: 00:00:00.385041 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:33:19,491 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 141.15 5780.2 15470 -9690 -9690 1.1976 1.1916 0.54706 11055 2024-05-07 21:33:58,513 INFO [main.py:798]
{rank 0/64} MD step = 24700 step time: 00:00:00.395871 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:34:04,753 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 142.69 5900.6 15639 -9738.7 -9738.7 1.2018 1.1967 0.54979 11092 2024-05-07 21:34:44,997 INFO [main.py:798]
{rank 0/64} MD step = 24800 step time: 00:00:00.419432 Performance: 35.909 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:34:52,283 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 143.13 6148.4 15687 -9538.9 -9538.9 1.2061 1.1997 0.55268 11151 2024-05-07 21:35:34,017 INFO [main.py:798]
{rank 0/64} MD step = 24900 step time: 00:00:00.400144 Performance: 35.906 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:35:41,525 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 139.22 5502.5 15259 -9756.1 -9756.1 1.2112 1.2045 0.55479 11138 2024-05-07 21:36:21,409 INFO [main.py:798]
{rank 0/64} MD step = 25000 step time: 00:00:00.393425 Performance: 35.908 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:36:26,942 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 143.71 6226.1 15751 -9524.6 -9524.6 1.2148 1.2099 0.55805 11195 2024-05-07 21:37:06,412 INFO [main.py:798]
{rank 0/64} MD step = 25100 step time: 00:00:00.367741 Performance: 35.918 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 21:37:14,258 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 140.15 5704.2 15361 -9657 -9657 1.2196 1.215 0.55881 11241 2024-05-07 21:37:54,388 INFO [main.py:798]
{rank 0/64} MD step = 25200 step time: 00:00:00.370068 Performance: 35.918 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 21:38:00,716 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 140.13 5727.1 15358 -9630.9 -9630.9 1.2253 1.2205 0.56277 11293 2024-05-07 21:38:41,135 INFO [main.py:798]
{rank 0/64} MD step = 25300 step time: 00:00:00.375159 Performance: 35.922 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 21:39:00,758 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 139.42 5679.8 15281 -9601.2 -9601.2 1.2312 1.2258 0.56588 11344 2024-05-07 21:39:41,233 INFO [main.py:798]
{rank 0/64} MD step = 25400 step time: 00:00:00.426829 Performance: 35.887 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:39:48,171 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 140.36 5534.2 15384 -9849.5 -9849.5 1.2354 1.2299 0.56879 11334 2024-05-07 21:40:27,869 INFO [main.py:798]
{rank 0/64} MD step = 25500 step time: 00:00:00.390090 Performance: 35.891 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:40:33,187 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 139.38 5474.5 15276 -9801.3 -9801.3 1.2401 1.2345 0.57127 11364 2024-05-07 21:41:14,696 INFO [main.py:798]
{rank 0/64} MD step = 25600 step time: 00:00:00.391879 Performance: 35.895 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:41:20,199 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 139.45 5562.4 15284 -9721.2 -9721.2 1.2456 1.2389 0.5742 11401 2024-05-07 21:41:58,908 INFO [main.py:798]
{rank 0/64} MD step = 25700 step time: 00:00:00.396318 Performance: 35.906 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:42:11,723 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25700 5140 139.47 5580.4 15286 -9705.2 -9705.2 1.2516 1.2422 0.5758 11430 2024-05-07 21:42:53,921 INFO [main.py:798]
{rank 0/64} MD step = 25800 step time: 00:00:00.429144 Performance: 35.887 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:43:00,836 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 140.47 5704.7 15395 -9690.6 -9690.6 1.2569 1.2486 0.57687 11441 2024-05-07 21:43:40,920 INFO [main.py:798]
{rank 0/64} MD step = 25900 step time: 00:00:00.389801 Performance: 35.890 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:43:50,458 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 138.92 5557.5 15226 -9668.4 -9668.4 1.2631 1.2544 0.57879 11515 2024-05-07 21:44:33,222 INFO [main.py:798]
{rank 0/64} MD step = 26000 step time: 00:00:00.376586 Performance: 35.878 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 21:44:39,076 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 139.36 5582 15274 -9692.2 -9692.2 1.2677 1.2597 0.58041 11532 2024-05-07 21:45:19,405 INFO [main.py:798]
{rank 0/64} MD step = 26100 step time: 00:00:00.406621 Performance: 35.884 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:45:25,539 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 140.02 5785.6 15346 -9560.7 -9560.7 1.2715 1.2659 0.58343 11591 2024-05-07 21:46:04,601 INFO [main.py:798]
{rank 0/64} MD step = 26200 step time: 00:00:00.406841 Performance: 35.892 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:46:09,424 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 141.24 5987.6 15480 -9492.2 -9492.2 1.2778 1.2722 0.58681 11622 2024-05-07 21:46:50,411 INFO [main.py:798]
{rank 0/64} MD step = 26300 step time: 00:00:00.369693 Performance: 35.899 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:46:56,015 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 138.94 5616.4 15228 -9611.4 -9611.4 1.2839 1.2771 0.58925 11679 2024-05-07 21:47:38,505 INFO [main.py:798]
{rank 0/64} MD step = 26400 step time: 00:00:00.360516 Performance: 35.899 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 21:47:44,536 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 141.75 5882.1 15535 -9653.4 -9653.4 1.2883 1.2796 0.59144 11699 2024-05-07 21:48:25,493 INFO [main.py:798]
{rank 0/64} MD step = 26500 step time: 00:00:00.362931 Performance: 35.902 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:48:31,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26500 5300 137.54 5299.8 15075 -9774.9 -9774.9 1.2914 1.2845 0.59588 11729 2024-05-07 21:49:13,055 INFO [main.py:798]
{rank 0/64} MD step = 26600 step time: 00:00:00.361186 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:49:19,582 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 139.67 5614.2 15308 -9694 -9694 1.2962 1.2896 0.60022 11809 2024-05-07 21:49:59,981 INFO [main.py:798]
{rank 0/64} MD step = 26700 step time: 00:00:00.395529 Performance: 35.907 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:50:06,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26700 5340 140.14 5608.3 15359 -9750.7 -9750.7 1.3006 1.2951 0.60127 11851 2024-05-07 21:50:46,664 INFO [main.py:798]
{rank 0/64} MD step = 26800 step time: 00:00:00.401729 Performance: 35.911 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 21:50:52,192 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 140.48 5689.9 15397 -9706.6 -9706.6 1.303 1.2993 0.60307 11910 2024-05-07 21:51:31,600 INFO [main.py:798]
{rank 0/64} MD step = 26900 step time: 00:00:00.398834 Performance: 35.920 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 21:51:39,938 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 139.88 5575.4 15331 -9755.3 -9755.3 1.3067 1.3045 0.60611 11937 2024-05-07 21:52:19,887 INFO [main.py:798]
{rank 0/64} MD step = 27000 step time: 00:00:00.463120 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 21:52:26,308 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 139.1 5568.7 15245 -9676.4 -9676.4 1.3119 1.31 0.60868 11985 2024-05-07 21:53:06,200 INFO [main.py:798]
{rank 0/64} MD step = 27100 step time: 00:00:00.378373 Performance: 35.924 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 21:53:13,283 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 141.28 5711.6 15484 -9772.7 -9772.7 1.3182 1.3135 0.61005 11979 2024-05-07 21:53:53,890 INFO [main.py:798]
{rank 0/64} MD step = 27200 step time: 00:00:00.371694 Performance: 35.925 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 21:54:00,338 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 142.15 5937.4 15580 -9642.2 -9642.2 1.3246 1.3201 0.61303 12033 2024-05-07 21:54:38,923 INFO [main.py:798]
{rank 0/64} MD step = 27300 step time: 00:00:00.399194 Performance: 35.934 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 21:54:45,539 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 139.34 5649.9 15272 -9622.1 -9622.1 1.3288 1.3261 0.61475 12070 2024-05-07 21:55:26,375 INFO [main.py:798]
{rank 0/64} MD step = 27400 step time: 00:00:00.413803 Performance: 35.936 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 21:55:31,369 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 139.82 5604.6 15325 -9720 -9720 1.3335 1.3326 0.61589 12088 2024-05-07 21:56:13,525 INFO [main.py:798]
{rank 0/64} MD step = 27500 step time: 00:00:00.402824 Performance: 35.938 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 21:56:19,325 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 141.01 5700.7 15455 -9753.9 -9753.9 1.3389 1.3379 0.61689 12095 2024-05-07 21:57:00,099 INFO [main.py:798]
{rank 0/64} MD step = 27600 step time: 00:00:00.394705 Performance: 35.942 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 21:57:14,005 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 139.23 5518.4 15260 -9741.7 -9741.7 1.3449 1.3432 0.61969 12122 2024-05-07 21:57:54,845 INFO [main.py:798]
{rank 0/64} MD step = 27700 step time: 00:00:00.404157 Performance: 35.924 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 21:58:01,568 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 140.08 5705.9 15353 -9646.9 -9646.9 1.3503 1.3482 0.62369 12165 2024-05-07 21:58:40,393 INFO [main.py:798]
{rank 0/64} MD step = 27800 step time: 00:00:00.361658 Performance: 35.931 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 21:58:46,038 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27800 5560 138.57 5487 15187 -9700.2 -9700.2 1.3558 1.3511 0.62567 12226 2024-05-07 21:59:26,016 INFO [main.py:798]
{rank 0/64} MD step = 27900 step time: 00:00:00.438283 Performance: 35.938 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 21:59:33,724 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 140.14 5734.4 15360 -9625.4 -9625.4 1.3605 1.3567 0.62866 12247 2024-05-07 22:00:11,157 INFO [main.py:798]
{rank 0/64} MD step = 28000 step time: 00:00:00.404298 Performance: 35.945 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 22:00:21,944 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 141.44 5813.6 15502 -9688 -9688 1.366 1.3621 0.63291 12306 2024-05-07 22:01:04,272 INFO [main.py:798]
{rank 0/64} MD step = 28100 step time: 00:00:00.457705 Performance: 35.932 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 22:01:11,152 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28100 5620 139.23 5575.4 15260 -9684.3 -9684.3 1.3689 1.366 0.6331 12325 2024-05-07 22:01:51,311 INFO [main.py:798]
{rank 0/64} MD step = 28200 step time: 00:00:00.425959 Performance: 35.935 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 22:02:00,550 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 141.05 5804.1 15459 -9654.6 -9654.6 1.3739 1.3713 0.63676 12350 2024-05-07 22:02:40,090 INFO [main.py:798]
{rank 0/64} MD step = 28300 step time: 00:00:00.424083 Performance: 35.933 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 22:02:48,388 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 139.66 5781.3 15306 -9525.1 -9525.1 1.3791 1.3771 0.64194 12419 2024-05-07 22:03:25,343 INFO [main.py:798]
{rank 0/64} MD step = 28400 step time: 00:00:00.367149 Performance: 35.941 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 22:03:31,571 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 140.5 5755.9 15399 -9643.3 -9643.3 1.3841 1.3791 0.64529 12435 2024-05-07 22:04:12,433 INFO [main.py:798]
{rank 0/64} MD step = 28500 step time: 00:00:00.370769 Performance: 35.943 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 22:04:18,862 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 140.08 5692.8 15352 -9659.6 -9659.6 1.3902 1.3835 0.64693 12460 2024-05-07 22:04:59,390 INFO [main.py:798]
{rank 0/64} MD step = 28600 step time: 00:00:00.359987 Performance: 35.946 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 22:05:04,969 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 139.14 5610.8 15250 -9639.4 -9639.4 1.3949 1.3868 0.64678 12510 2024-05-07 22:05:47,577 INFO [main.py:798]
{rank 0/64} MD step = 28700 step time: 00:00:00.390867 Performance: 35.946 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 22:05:54,810 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 141.55 5810.5 15514 -9703.8 -9703.8 1.4001 1.3907 0.64987 12531 2024-05-07 22:06:35,261 INFO [main.py:798]
{rank 0/64} MD step = 28800 step time: 00:00:00.389573 Performance: 35.947 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 22:06:41,004 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 138.35 5525.6 15163 -9637.2 -9637.2 1.4059 1.3943 0.65364 12553 2024-05-07 22:07:21,434 INFO [main.py:798]
{rank 0/64} MD step = 28900 step time: 00:00:00.449242 Performance: 35.952 ns/day 0.668 hours/ns 2.081 steps/s 2024-05-07 22:07:27,662 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 140.38 5629.5 15386 -9756.4 -9756.4 1.4112 1.3985 0.65672 12612 2024-05-07 22:08:07,276 INFO [main.py:798]
{rank 0/64} MD step = 29000 step time: 00:00:00.390319 Performance: 35.957 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 22:08:13,454 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 140.18 5769.1 15364 -9595 -9595 1.4153 1.4019 0.65636 12632 2024-05-07 22:08:53,072 INFO [main.py:798]
{rank 0/64} MD step = 29100 step time: 00:00:00.425176 Performance: 35.963 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 22:08:59,323 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 138.32 5559.2 15160 -9600.3 -9600.3 1.4222 1.4066 0.65733 12677 2024-05-07 22:09:38,002 INFO [main.py:798]
{rank 0/64} MD step = 29200 step time: 00:00:00.417083 Performance: 35.971 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 22:09:42,952 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 141.7 5878.3 15530 -9651.7 -9651.7 1.4298 1.4122 0.65809 12697 2024-05-07 22:10:24,025 INFO [main.py:798]
{rank 0/64} MD step = 29300 step time: 00:00:00.386762 Performance: 35.976 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 22:10:29,697 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 141.37 5896.1 15494 -9597.8 -9597.8 1.4334 1.4198 0.6602 12745 2024-05-07 22:11:09,771 INFO [main.py:798]
{rank 0/64} MD step = 29400 step time: 00:00:00.426969 Performance: 35.982 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 22:11:15,953 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 139.05 5594.4 15240 -9646 -9646 1.4381 1.4248 0.66217 12770 2024-05-07 22:11:54,606 INFO [main.py:798]
{rank 0/64} MD step = 29500 step time: 00:00:00.399492 Performance: 35.990 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 22:12:01,864 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 139.76 5639 15318 -9678.6 -9678.6 1.4416 1.4296 0.66443 12804 2024-05-07 22:12:41,337 INFO [main.py:798]
{rank 0/64} MD step = 29600 step time: 00:00:00.412033 Performance: 35.994 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 22:12:48,192 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 142.66 5928.8 15636 -9707 -9707 1.4463 1.4349 0.66611 12838 2024-05-07 22:13:28,835 INFO [main.py:798]
{rank 0/64} MD step = 29700 step time: 00:00:00.464430 Performance: 35.995 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 22:13:33,217 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 141.32 5775.8 15488 -9712.6 -9712.6 1.451 1.4391 0.66762 12872 2024-05-07 22:14:15,080 INFO [main.py:798]
{rank 0/64} MD step = 29800 step time: 00:00:00.426133 Performance: 35.999 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 22:14:21,223 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 140.3 5695.7 15377 -9681.5 -9681.5 1.4545 1.4438 0.66895 12918 2024-05-07 22:15:01,055 INFO [main.py:798]
{rank 0/64} MD step = 29900 step time: 00:00:00.415399 Performance: 36.004 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-07 22:15:07,921 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 140.36 5663.8 15384 -9719.8 -9719.8 1.4567 1.4488 0.67143 12975 2024-05-07 22:15:45,467 INFO [main.py:798]
{rank 0/64} MD step = 30000 step time: 00:00:00.362060 Performance: 36.013 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 22:15:52,529 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 140.09 5656.5 15354 -9697.7 -9697.7 1.4624 1.4553 0.67242 13011 2024-05-07 22:16:32,298 INFO [main.py:798]
{rank 0/64} MD step = 30100 step time: 00:00:00.392308 Performance: 36.016 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 22:16:38,493 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 140.45 5827.1 15394 -9566.4 -9566.4 1.4677 1.4597 0.6731 13046 2024-05-07 22:17:17,417 INFO [main.py:798]
{rank 0/64} MD step = 30200 step time: 00:00:00.386735 Performance: 36.023 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 22:17:23,301 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 139.64 5619.3 15305 -9685.6 -9685.6 1.4719 1.4638 0.67556 13085 2024-05-07 22:18:03,671 INFO [main.py:798]
{rank 0/64} MD step = 30300 step time: 00:00:00.415886 Performance: 36.028 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 22:18:10,152 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 139.64 5615.5 15305 -9689.3 -9689.3 1.4782 1.4674 0.67636 13112 2024-05-07 22:18:49,640 INFO [main.py:798]
{rank 0/64} MD step = 30400 step time: 00:00:00.408760 Performance: 36.032 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 22:18:54,290 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 137.64 5473.1 15085 -9612.2 -9612.2 1.4818 1.472 0.67907 13156 2024-05-07 22:19:34,514 INFO [main.py:798]
{rank 0/64} MD step = 30500 step time: 00:00:00.352912 Performance: 36.040 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:19:41,056 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 141.5 5900.4 15508 -9607.9 -9607.9 1.4857 1.478 0.68088 13167 2024-05-07 22:20:20,827 INFO [main.py:798]
{rank 0/64} MD step = 30600 step time: 00:00:00.392122 Performance: 36.044 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:20:26,872 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 139.63 5587.1 15304 -9716.7 -9716.7 1.4911 1.483 0.68232 13207 2024-05-07 22:21:06,684 INFO [main.py:798]
{rank 0/64} MD step = 30700 step time: 00:00:00.408695 Performance: 36.049 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:21:11,901 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 140.63 5705.2 15413 -9707.7 -9707.7 1.4952 1.4878 0.68328 13253 2024-05-07 22:21:53,292 INFO [main.py:798]
{rank 0/64} MD step = 30800 step time: 00:00:00.383840 Performance: 36.052 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:22:00,647 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 138.69 5449.4 15200 -9751.1 -9751.1 1.5017 1.492 0.68738 13258 2024-05-07 22:22:39,664 INFO [main.py:798]
{rank 0/64} MD step = 30900 step time: 00:00:00.388724 Performance: 36.056 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 22:22:48,260 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 139.57 5577.3 15297 -9719.6 -9719.6 1.5054 1.4981 0.68805 13306 2024-05-07 22:23:27,321 INFO [main.py:798]
{rank 0/64} MD step = 31000 step time: 00:00:00.389211 Performance: 36.057 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 22:23:33,820 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 139.41 5577.3 15280 -9702.3 -9702.3 1.5118 1.5027 0.69234 13348 2024-05-07 22:24:10,398 INFO [main.py:798]
{rank 0/64} MD step = 31100 step time: 00:00:00.352733 Performance: 36.069 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-07 22:24:17,425 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 138.67 5443.7 15198 -9754.6 -9754.6 1.5174 1.5075 0.69429 13390 2024-05-07 22:24:55,309 INFO [main.py:798]
{rank 0/64} MD step = 31200 step time: 00:00:00.414763 Performance: 36.076 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-07 22:25:01,973 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 139.53 5510.3 15293 -9782.7 -9782.7 1.5228 1.5122 0.69467 13444 2024-05-07 22:25:41,860 INFO [main.py:798]
{rank 0/64} MD step = 31300 step time: 00:00:00.411617 Performance: 36.079 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-07 22:25:48,558 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 140.43 5700.7 15391 -9690.4 -9690.4 1.5291 1.5162 0.69703 13491 2024-05-07 22:26:27,439 INFO [main.py:798]
{rank 0/64} MD step = 31400 step time: 00:00:00.396269 Performance: 36.085 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-07 22:26:33,787 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 140.25 5618.6 15372 -9753.1 -9753.1 1.5353 1.5211 0.69987 13513 2024-05-07 22:27:13,685 INFO [main.py:798]
{rank 0/64} MD step = 31500 step time: 00:00:00.441018 Performance: 36.089 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-07 22:27:18,799 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 140.41 5567.5 15389 -9821.3 -9821.3 1.5396 1.5241 0.70236 13535 2024-05-07 22:27:59,971 INFO [main.py:798]
{rank 0/64} MD step = 31600 step time: 00:00:00.373786 Performance: 36.092 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-07 22:28:09,611 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 137.25 5393.2 15043 -9649.4 -9649.4 1.5457 1.5286 0.70373 13577 2024-05-07 22:28:49,504 INFO [main.py:798]
{rank 0/64} MD step = 31700 step time: 00:00:00.382664 Performance: 36.088 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-07 22:28:55,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31700 6340 140.98 5805 15452 -9646.7 -9646.7 1.55 1.5344 0.70486 13603 2024-05-07 22:29:35,902 INFO [main.py:798]
{rank 0/64} MD step = 31800 step time: 00:00:00.411606 Performance: 36.092 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-07 22:29:40,957 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 138.83 5505.7 15216 -9710.8 -9710.8 1.556 1.5408 0.7066 13652 2024-05-07 22:30:22,143 INFO [main.py:798]
{rank 0/64} MD step = 31900 step time: 00:00:00.397086 Performance: 36.096 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-07 22:30:30,785 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 140.4 5610.6 15388 -9777.2 -9777.2 1.5612 1.5433 0.70655 13681 2024-05-07 22:31:10,241 INFO [main.py:798]
{rank 0/64} MD step = 32000 step time: 00:00:00.428531 Performance: 36.095 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-07 22:31:17,869 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 140.49 5688.4 15397 -9709 -9709 1.5667 1.5457 0.70857 13752 2024-05-07 22:31:57,840 INFO [main.py:798]
{rank 0/64} MD step = 32100 step time: 00:00:00.410886 Performance: 36.096 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-07 22:32:03,725 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 139.23 5548.2 15260 -9711.6 -9711.6 1.5714 1.5512 0.71007 13801 2024-05-07 22:32:42,353 INFO [main.py:798]
{rank 0/64} MD step = 32200 step time: 00:00:00.416682 Performance: 36.104 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-07 22:32:48,336 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 140.57 5758.4 15406 -9647.7 -9647.7 1.5759 1.555 0.70992 13832 2024-05-07 22:33:26,651 INFO [main.py:798]
{rank 0/64} MD step = 32300 step time: 00:00:00.385683 Performance: 36.112 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-07 22:33:32,711 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 139.41 5711.4 15280 -9568.6 -9568.6 1.5823 1.5609 0.71208 13896 2024-05-07 22:34:13,291 INFO [main.py:798]
{rank 0/64} MD step = 32400 step time: 00:00:00.389065 Performance: 36.115 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-07 22:34:18,851 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 138.44 5572.3 15173 -9600.4 -9600.4 1.5865 1.5671 0.7132 13933 2024-05-07 22:34:59,422 INFO [main.py:798]
{rank 0/64} MD step = 32500 step time: 00:00:00.375802 Performance: 36.119 ns/day 0.664 hours/ns 2.090 steps/s 2024-05-07 22:35:04,283 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 135.7 5195.7 14873 -9676.9 -9676.9 1.5924 1.5703 0.7149 13987 2024-05-07 22:35:46,175 INFO [main.py:798]
{rank 0/64} MD step = 32600 step time: 00:00:00.431721 Performance: 36.121 ns/day 0.664 hours/ns 2.090 steps/s 2024-05-07 22:35:52,248 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 139.89 5595.4 15333 -9737.1 -9737.1 1.5992 1.576 0.71905 13969 2024-05-07 22:36:32,430 INFO [main.py:798]
{rank 0/64} MD step = 32700 step time: 00:00:00.378515 Performance: 36.125 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 22:36:40,076 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 140.71 5745.3 15422 -9676.6 -9676.6 1.6053 1.5799 0.7209 14051 2024-05-07 22:37:19,069 INFO [main.py:798]
{rank 0/64} MD step = 32800 step time: 00:00:00.393356 Performance: 36.128 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 22:37:25,885 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 139.84 5783.4 15327 -9543.7 -9543.7 1.6096 1.585 0.72332 14096 2024-05-07 22:38:04,732 INFO [main.py:798]
{rank 0/64} MD step = 32900 step time: 00:00:00.399223 Performance: 36.133 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 22:38:13,221 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 140.56 5809.2 15406 -9596.5 -9596.5 1.6134 1.5893 0.7272 14114 2024-05-07 22:38:52,832 INFO [main.py:798]
{rank 0/64} MD step = 33000 step time: 00:00:00.402908 Performance: 36.132 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 22:38:58,800 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 140.41 5788.8 15389 -9600.6 -9600.6 1.6181 1.5951 0.72869 14143 2024-05-07 22:39:39,064 INFO [main.py:798]
{rank 0/64} MD step = 33100 step time: 00:00:00.399719 Performance: 36.136 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 22:39:45,743 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 138.83 5610.2 15216 -9605.5 -9605.5 1.6235 1.6008 0.73044 14180 2024-05-07 22:40:26,559 INFO [main.py:798]
{rank 0/64} MD step = 33200 step time: 00:00:00.407191 Performance: 36.137 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 22:40:33,422 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 140.8 5842.5 15432 -9589.5 -9589.5 1.6271 1.6041 0.73391 14231 2024-05-07 22:41:12,643 INFO [main.py:798]
{rank 0/64} MD step = 33300 step time: 00:00:00.375599 Performance: 36.140 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 22:41:21,214 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 140.25 5649.5 15371 -9721.8 -9721.8 1.6311 1.609 0.73741 14260 2024-05-07 22:42:01,404 INFO [main.py:798]
{rank 0/64} MD step = 33400 step time: 00:00:00.391496 Performance: 36.138 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 22:42:07,470 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 138.14 5416.7 15140 -9723.1 -9723.1 1.6339 1.6117 0.73979 14276 2024-05-07 22:42:45,496 INFO [main.py:798]
{rank 0/64} MD step = 33500 step time: 00:00:00.420047 Performance: 36.147 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 22:42:52,881 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 142.4 5819.3 15608 -9788.2 -9788.2 1.6406 1.6141 0.74328 14309 2024-05-07 22:43:32,945 INFO [main.py:798]
{rank 0/64} MD step = 33600 step time: 00:00:00.403379 Performance: 36.148 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 22:43:40,875 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 140.21 5645.1 15367 -9721.9 -9721.9 1.645 1.6199 0.74549 14357 2024-05-07 22:44:20,216 INFO [main.py:798]
{rank 0/64} MD step = 33700 step time: 00:00:00.385924 Performance: 36.149 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 22:44:27,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33700 6740 142.68 5907.2 15637 -9730.2 -9730.2 1.6497 1.6238 0.74747 14402 2024-05-07 22:45:05,633 INFO [main.py:798]
{rank 0/64} MD step = 33800 step time: 00:00:00.357411 Performance: 36.154 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 22:45:13,875 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 140.7 5750.6 15421 -9670 -9670 1.654 1.6302 0.75058 14457 2024-05-07 22:45:54,060 INFO [main.py:798]
{rank 0/64} MD step = 33900 step time: 00:00:00.368154 Performance: 36.153 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 22:46:01,182 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 139.74 5600.4 15316 -9715.5 -9715.5 1.6591 1.6337 0.75349 14456 2024-05-07 22:46:41,555 INFO [main.py:798]
{rank 0/64} MD step = 34000 step time: 00:00:00.366778 Performance: 36.153 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 22:46:46,539 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 139.6 5558.4 15300 -9742 -9742 1.6623 1.6374 0.7549 14500 2024-05-07 22:47:29,651 INFO [main.py:798]
{rank 0/64} MD step = 34100 step time: 00:00:00.370247 Performance: 36.153 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 22:47:37,522 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 138.55 5514.3 15185 -9670.8 -9670.8 1.666 1.6424 0.75677 14567 2024-05-07 22:48:18,091 INFO [main.py:798]
{rank 0/64} MD step = 34200 step time: 00:00:00.375954 Performance: 36.151 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 22:48:28,217 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 139.6 5613.9 15301 -9686.8 -9686.8 1.6694 1.648 0.75814 14574 2024-05-07 22:49:07,988 INFO [main.py:798]
{rank 0/64} MD step = 34300 step time: 00:00:00.379622 Performance: 36.147 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 22:49:14,852 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 140.22 5658.8 15369 -9710 -9710 1.6762 1.6529 0.75833 14613 2024-05-07 22:49:54,352 INFO [main.py:798]
{rank 0/64} MD step = 34400 step time: 00:00:00.392802 Performance: 36.150 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 22:50:00,803 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 140.44 5689.7 15393 -9703 -9703 1.6824 1.6598 0.76023 14617 2024-05-07 22:50:40,522 INFO [main.py:798]
{rank 0/64} MD step = 34500 step time: 00:00:00.393396 Performance: 36.153 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 22:50:50,945 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 139.35 5635.7 15273 -9637.7 -9637.7 1.6869 1.6655 0.76195 14674 2024-05-07 22:51:31,223 INFO [main.py:798]
{rank 0/64} MD step = 34600 step time: 00:00:00.395444 Performance: 36.147 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 22:51:38,299 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 140.12 5765.7 15358 -9591.9 -9591.9 1.6916 1.6697 0.76414 14726 2024-05-07 22:52:13,114 INFO [main.py:798]
{rank 0/64} MD step = 34700 step time: 00:00:00.360372 Performance: 36.160 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-07 22:52:29,820 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 141.19 5713.7 15474 -9760.8 -9760.8 1.6976 1.6737 0.76764 14745 2024-05-07 22:53:09,520 INFO [main.py:798]
{rank 0/64} MD step = 34800 step time: 00:00:00.387572 Performance: 36.141 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 22:53:14,637 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 138.9 5457.4 15224 -9766.7 -9766.7 1.7022 1.6783 0.77121 14785 2024-05-07 22:53:54,901 INFO [main.py:798]
{rank 0/64} MD step = 34900 step time: 00:00:00.357462 Performance: 36.146 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 22:54:09,868 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 138.72 5506.7 15204 -9697.2 -9697.2 1.7064 1.6825 0.77353 14845 2024-05-07 22:54:50,358 INFO [main.py:798]
{rank 0/64} MD step = 35000 step time: 00:00:00.406000 Performance: 36.130 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 22:54:56,650 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 140.61 5614.5 15411 -9796.3 -9796.3 1.7099 1.6867 0.77623 14875 2024-05-07 22:55:34,041 INFO [main.py:798]
{rank 0/64} MD step = 35100 step time: 00:00:00.371961 Performance: 36.139 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 22:55:39,967 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 138.03 5552.3 15128 -9576.1 -9576.1 1.7144 1.6937 0.78046 14930 2024-05-07 22:56:19,473 INFO [main.py:798]
{rank 0/64} MD step = 35200 step time: 00:00:00.397466 Performance: 36.144 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 22:56:30,926 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35200 7040 139.51 5657.6 15290 -9632.8 -9632.8 1.7199 1.6991 0.78393 14932 2024-05-07 22:57:10,361 INFO [main.py:798]
{rank 0/64} MD step = 35300 step time: 00:00:00.410422 Performance: 36.137 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 22:57:19,088 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 139.9 5509.1 15334 -9824.4 -9824.4 1.7246 1.7033 0.78674 14973 2024-05-07 22:57:57,461 INFO [main.py:798]
{rank 0/64} MD step = 35400 step time: 00:00:00.395500 Performance: 36.139 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 22:58:06,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35400 7080 139.1 5598.7 15245 -9646.5 -9646.5 1.7305 1.7082 0.7898 14998 2024-05-07 22:58:45,414 INFO [main.py:798]
{rank 0/64} MD step = 35500 step time: 00:00:00.384944 Performance: 36.139 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 22:58:55,235 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 138.87 5604 15221 -9616.6 -9616.6 1.7368 1.714 0.79195 15020 2024-05-07 22:59:34,678 INFO [main.py:798]
{rank 0/64} MD step = 35600 step time: 00:00:00.396919 Performance: 36.136 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 22:59:41,366 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 137.62 5344.9 15084 -9738.7 -9738.7 1.7422 1.7185 0.79505 15040 2024-05-07 23:00:21,266 INFO [main.py:798]
{rank 0/64} MD step = 35700 step time: 00:00:00.347652 Performance: 36.138 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:00:27,641 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 140.27 5726.2 15373 -9647.3 -9647.3 1.7474 1.7218 0.79631 15087 2024-05-07 23:01:07,679 INFO [main.py:798]
{rank 0/64} MD step = 35800 step time: 00:00:00.366263 Performance: 36.141 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:01:13,783 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 140.62 5730.9 15412 -9680.9 -9680.9 1.752 1.7245 0.79939 15111 2024-05-07 23:01:54,239 INFO [main.py:798]
{rank 0/64} MD step = 35900 step time: 00:00:00.405727 Performance: 36.144 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:02:00,687 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 141.39 5710.7 15496 -9785.3 -9785.3 1.7558 1.7288 0.79894 15156 2024-05-07 23:02:40,585 INFO [main.py:798]
{rank 0/64} MD step = 36000 step time: 00:00:00.378632 Performance: 36.147 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:02:46,419 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 140.98 5714.3 15451 -9737 -9737 1.7599 1.7347 0.80038 15194 2024-05-07 23:03:26,452 INFO [main.py:798]
{rank 0/64} MD step = 36100 step time: 00:00:00.413361 Performance: 36.151 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:03:33,581 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 139.5 5603.9 15289 -9685.6 -9685.6 1.7669 1.7415 0.80302 15220 2024-05-07 23:04:13,508 INFO [main.py:798]
{rank 0/64} MD step = 36200 step time: 00:00:00.407271 Performance: 36.152 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:04:20,885 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 140.29 5704.1 15376 -9671.9 -9671.9 1.7736 1.7477 0.80555 15257 2024-05-07 23:05:00,948 INFO [main.py:798]
{rank 0/64} MD step = 36300 step time: 00:00:00.402610 Performance: 36.153 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:05:08,314 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 138.65 5463.8 15196 -9732.3 -9732.3 1.7788 1.7525 0.81029 15264 2024-05-07 23:05:46,817 INFO [main.py:798]
{rank 0/64} MD step = 36400 step time: 00:00:00.380320 Performance: 36.157 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:05:55,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36400 7280 138.92 5434.1 15226 -9792.2 -9792.2 1.7839 1.7571 0.81455 15340 2024-05-07 23:06:35,788 INFO [main.py:798]
{rank 0/64} MD step = 36500 step time: 00:00:00.391838 Performance: 36.155 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:06:46,958 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 140.92 5864.9 15445 -9580.6 -9580.6 1.7889 1.7639 0.8178 15367 2024-05-07 23:07:27,171 INFO [main.py:798]
{rank 0/64} MD step = 36600 step time: 00:00:00.337804 Performance: 36.147 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:07:32,250 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 139.34 5482.5 15272 -9789.6 -9789.6 1.7936 1.7686 0.81818 15421 2024-05-07 23:08:13,521 INFO [main.py:798]
{rank 0/64} MD step = 36700 step time: 00:00:00.362612 Performance: 36.150 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:08:20,494 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 141.2 5948.4 15475 -9526.9 -9526.9 1.8013 1.7746 0.82184 15447 2024-05-07 23:09:00,400 INFO [main.py:798]
{rank 0/64} MD step = 36800 step time: 00:00:00.375872 Performance: 36.152 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:09:05,990 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 139.66 5643.5 15307 -9663.7 -9663.7 1.8078 1.7801 0.82473 15484 2024-05-07 23:09:45,736 INFO [main.py:798]
{rank 0/64} MD step = 36900 step time: 00:00:00.440571 Performance: 36.157 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:09:55,352 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 139.16 5492.4 15253 -9760.3 -9760.3 1.8123 1.7864 0.82567 15526 2024-05-07 23:10:33,700 INFO [main.py:798]
{rank 0/64} MD step = 37000 step time: 00:00:00.383286 Performance: 36.157 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:10:43,404 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 139.48 5567.4 15288 -9720.3 -9720.3 1.8175 1.7926 0.82831 15529 2024-05-07 23:11:24,446 INFO [main.py:798]
{rank 0/64} MD step = 37100 step time: 00:00:00.386567 Performance: 36.151 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:11:32,942 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 138.46 5526.8 15176 -9648.8 -9648.8 1.8244 1.7973 0.83172 15585 2024-05-07 23:12:14,359 INFO [main.py:798]
{rank 0/64} MD step = 37200 step time: 00:00:00.387216 Performance: 36.147 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:12:23,010 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 139.54 5542.9 15294 -9751.2 -9751.2 1.8301 1.8003 0.83616 15574 2024-05-07 23:13:03,844 INFO [main.py:798]
{rank 0/64} MD step = 37300 step time: 00:00:00.394675 Performance: 36.143 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:13:10,895 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 141.04 5620.3 15458 -9837.5 -9837.5 1.8359 1.8057 0.83963 15618 2024-05-07 23:13:50,879 INFO [main.py:798]
{rank 0/64} MD step = 37400 step time: 00:00:00.367923 Performance: 36.145 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:14:02,943 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 141.19 5793.1 15475 -9681.4 -9681.4 1.8396 1.8109 0.84344 15685 2024-05-07 23:14:40,766 INFO [main.py:798]
{rank 0/64} MD step = 37500 step time: 00:00:00.431013 Performance: 36.141 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:14:46,114 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 138.58 5540.5 15189 -9648.2 -9648.2 1.8432 1.8162 0.84697 15704 2024-05-07 23:15:25,128 INFO [main.py:798]
{rank 0/64} MD step = 37600 step time: 00:00:00.396016 Performance: 36.147 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:15:30,954 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 140.9 5747.9 15443 -9695.5 -9695.5 1.849 1.8197 0.84778 15723 2024-05-07 23:16:08,911 INFO [main.py:798]
{rank 0/64} MD step = 37700 step time: 00:00:00.367513 Performance: 36.156 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:16:17,386 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 141.1 5833.5 15464 -9630.9 -9630.9 1.8531 1.8255 0.85111 15791 2024-05-07 23:16:59,667 INFO [main.py:798]
{rank 0/64} MD step = 37800 step time: 00:00:00.432278 Performance: 36.150 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:17:05,735 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 138.29 5576.4 15157 -9580.6 -9580.6 1.8567 1.8302 0.85525 15820 2024-05-07 23:17:45,495 INFO [main.py:798]
{rank 0/64} MD step = 37900 step time: 00:00:00.393340 Performance: 36.154 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:17:55,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37900 7580 141.59 5818.4 15518 -9699.8 -9699.8 1.8633 1.8367 0.85658 15857 2024-05-07 23:18:35,759 INFO [main.py:798]
{rank 0/64} MD step = 38000 step time: 00:00:00.379336 Performance: 36.149 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:18:44,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38000 7600 140.04 5688.5 15349 -9660.2 -9660.2 1.8664 1.8412 0.86058 15875 2024-05-07 23:19:23,577 INFO [main.py:798]
{rank 0/64} MD step = 38100 step time: 00:00:00.366939 Performance: 36.149 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:19:33,798 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 139.41 5591.6 15280 -9688.4 -9688.4 1.8699 1.8481 0.86188 15893 2024-05-07 23:20:14,606 INFO [main.py:798]
{rank 0/64} MD step = 38200 step time: 00:00:00.385425 Performance: 36.142 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:20:21,744 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 139.08 5504.4 15243 -9739 -9739 1.875 1.8526 0.86407 15942 2024-05-07 23:21:02,250 INFO [main.py:798]
{rank 0/64} MD step = 38300 step time: 00:00:00.403402 Performance: 36.143 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:21:08,442 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 140.84 5825.4 15436 -9610.8 -9610.8 1.8805 1.8574 0.8674 15999 2024-05-07 23:21:49,332 INFO [main.py:798]
{rank 0/64} MD step = 38400 step time: 00:00:00.402662 Performance: 36.144 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:21:55,890 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 139.78 5618.4 15320 -9701.4 -9701.4 1.8845 1.8613 0.86733 16000 2024-05-07 23:22:36,071 INFO [main.py:798]
{rank 0/64} MD step = 38500 step time: 00:00:00.383150 Performance: 36.146 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:22:42,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38500 7700 140.88 5726.3 15441 -9714.8 -9714.8 1.8906 1.8663 0.86971 16051 2024-05-07 23:23:22,341 INFO [main.py:798]
{rank 0/64} MD step = 38600 step time: 00:00:00.356290 Performance: 36.149 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:23:29,343 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 140.3 5759.1 15377 -9617.9 -9617.9 1.8937 1.87 0.87144 16096 2024-05-07 23:24:09,232 INFO [main.py:798]
{rank 0/64} MD step = 38700 step time: 00:00:00.422127 Performance: 36.151 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:24:17,803 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 140.04 5699 15349 -9650.1 -9650.1 1.8995 1.8739 0.87258 16133 2024-05-07 23:24:57,786 INFO [main.py:798]
{rank 0/64} MD step = 38800 step time: 00:00:00.422128 Performance: 36.149 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:25:12,475 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 140 5632.9 15345 -9711.6 -9711.6 1.9044 1.8781 0.87392 16129 2024-05-07 23:25:52,809 INFO [main.py:798]
{rank 0/64} MD step = 38900 step time: 00:00:00.371613 Performance: 36.135 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:25:58,901 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 138.8 5414.2 15213 -9798.8 -9798.8 1.9096 1.8849 0.87594 16179 2024-05-07 23:26:39,584 INFO [main.py:798]
{rank 0/64} MD step = 39000 step time: 00:00:00.389959 Performance: 36.137 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:26:49,683 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 139.63 5657.2 15303 -9646.1 -9646.1 1.914 1.8908 0.87555 16196 2024-05-07 23:27:29,405 INFO [main.py:798]
{rank 0/64} MD step = 39100 step time: 00:00:00.383959 Performance: 36.134 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:27:38,331 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 140.62 5739.3 15412 -9672.9 -9672.9 1.9191 1.894 0.87845 16237 2024-05-07 23:28:17,271 INFO [main.py:798]
{rank 0/64} MD step = 39200 step time: 00:00:00.384358 Performance: 36.133 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:28:24,476 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 139.31 5645.7 15268 -9622.8 -9622.8 1.9241 1.8983 0.88028 16266 2024-05-07 23:29:03,157 INFO [main.py:798]
{rank 0/64} MD step = 39300 step time: 00:00:00.376848 Performance: 36.137 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:29:11,859 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 138.99 5547.9 15233 -9685.2 -9685.2 1.9276 1.9045 0.88085 16306 2024-05-07 23:29:50,858 INFO [main.py:798]
{rank 0/64} MD step = 39400 step time: 00:00:00.352596 Performance: 36.137 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:29:58,377 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 140.48 5734.7 15397 -9662.2 -9662.2 1.9321 1.9086 0.88483 16326 2024-05-07 23:30:39,435 INFO [main.py:798]
{rank 0/64} MD step = 39500 step time: 00:00:00.432193 Performance: 36.136 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:30:46,181 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 139.71 5593.3 15313 -9719.2 -9719.2 1.9383 1.9129 0.88803 16384 2024-05-07 23:31:26,983 INFO [main.py:798]
{rank 0/64} MD step = 39600 step time: 00:00:00.386989 Performance: 36.136 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:31:32,358 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 141.01 5835.6 15455 -9619.1 -9619.1 1.9443 1.9166 0.88942 16411 2024-05-07 23:32:10,074 INFO [main.py:798]
{rank 0/64} MD step = 39700 step time: 00:00:00.327891 Performance: 36.145 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:32:31,185 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 138.71 5580.5 15203 -9622.7 -9622.7 1.9479 1.9247 0.89182 16461 2024-05-07 23:33:14,012 INFO [main.py:798]
{rank 0/64} MD step = 39800 step time: 00:00:00.351935 Performance: 36.115 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-07 23:33:19,775 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39800 7960 138.72 5529.2 15203 -9674.3 -9674.3 1.9532 1.9285 0.89206 16477 2024-05-07 23:33:58,004 INFO [main.py:798]
{rank 0/64} MD step = 39900 step time: 00:00:00.411025 Performance: 36.122 ns/day 0.664 hours/ns 2.090 steps/s 2024-05-07 23:34:05,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39900 7980 140.47 5478.3 15396 -9917.3 -9917.3 1.9567 1.9333 0.89504 16508 2024-05-07 23:34:46,020 INFO [main.py:798]
{rank 0/64} MD step = 40000 step time: 00:00:00.398919 Performance: 36.122 ns/day 0.664 hours/ns 2.090 steps/s 2024-05-07 23:34:52,368 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 139.67 5697.5 15308 -9610.3 -9610.3 1.9617 1.9393 0.89552 16573 2024-05-07 23:35:32,254 INFO [main.py:798]
{rank 0/64} MD step = 40100 step time: 00:00:00.403610 Performance: 36.125 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:35:38,231 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 138.92 5474.8 15226 -9751.1 -9751.1 1.9656 1.9446 0.89712 16592 2024-05-07 23:36:17,944 INFO [main.py:798]
{rank 0/64} MD step = 40200 step time: 00:00:00.400060 Performance: 36.129 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:36:22,972 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 140.39 5689 15387 -9697.9 -9697.9 1.9708 1.9502 0.89731 16655 2024-05-07 23:37:04,514 INFO [main.py:798]
{rank 0/64} MD step = 40300 step time: 00:00:00.415546 Performance: 36.131 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:37:09,715 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 139.91 5641.1 15334 -9692.8 -9692.8 1.9752 1.9543 0.90226 16679 2024-05-07 23:37:50,188 INFO [main.py:798]
{rank 0/64} MD step = 40400 step time: 00:00:00.388370 Performance: 36.135 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:37:54,727 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 138.13 5429.4 15140 -9710.1 -9710.1 1.9799 1.9577 0.90582 16750 2024-05-07 23:38:34,534 INFO [main.py:798]
{rank 0/64} MD step = 40500 step time: 00:00:00.371532 Performance: 36.142 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:38:49,052 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 141.3 5756.6 15487 -9730.2 -9730.2 1.9853 1.9641 0.9114 16728 2024-05-07 23:39:28,490 INFO [main.py:798]
{rank 0/64} MD step = 40600 step time: 00:00:00.448352 Performance: 36.130 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:39:35,562 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 138.72 5523.7 15204 -9680.5 -9680.5 1.9891 1.9693 0.91386 16784 2024-05-07 23:40:15,552 INFO [main.py:798]
{rank 0/64} MD step = 40700 step time: 00:00:00.423369 Performance: 36.132 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:40:22,567 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 139.7 5547.9 15311 -9763.2 -9763.2 1.9938 1.9745 0.91452 16828 2024-05-07 23:41:02,932 INFO [main.py:798]
{rank 0/64} MD step = 40800 step time: 00:00:00.405760 Performance: 36.133 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:41:10,187 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 139.97 5677 15340 -9663.5 -9663.5 1.9982 1.9784 0.91657 16855 2024-05-07 23:41:48,705 INFO [main.py:798]
{rank 0/64} MD step = 40900 step time: 00:00:00.377569 Performance: 36.136 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:41:59,667 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 138.05 5567.8 15130 -9562.5 -9562.5 2.0037 1.9849 0.91879 16904 2024-05-07 23:42:39,080 INFO [main.py:798]
{rank 0/64} MD step = 41000 step time: 00:00:00.386251 Performance: 36.132 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:42:47,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41000 8200 140.43 5669.4 15391 -9721.9 -9721.9 2.0089 1.9891 0.92057 16899 2024-05-07 23:43:27,091 INFO [main.py:798]
{rank 0/64} MD step = 41100 step time: 00:00:00.388014 Performance: 36.131 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:43:34,446 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 140.01 5722 15346 -9623.6 -9623.6 2.0111 1.9939 0.92352 16952 2024-05-07 23:44:14,243 INFO [main.py:798]
{rank 0/64} MD step = 41200 step time: 00:00:00.387701 Performance: 36.133 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:44:20,346 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 137.87 5439.9 15110 -9670.3 -9670.3 2.0164 1.9982 0.92579 16973 2024-05-07 23:45:01,200 INFO [main.py:798]
{rank 0/64} MD step = 41300 step time: 00:00:00.403839 Performance: 36.134 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:45:06,841 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 138.74 5535.2 15206 -9670.9 -9670.9 2.0229 2.002 0.9278 17014 2024-05-07 23:45:48,784 INFO [main.py:798]
{rank 0/64} MD step = 41400 step time: 00:00:00.404925 Performance: 36.135 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:45:57,152 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 138.79 5513.7 15211 -9697.7 -9697.7 2.0276 2.0072 0.93081 17021 2024-05-07 23:46:36,951 INFO [main.py:798]
{rank 0/64} MD step = 41500 step time: 00:00:00.451805 Performance: 36.134 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:46:43,895 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 141.39 5740.9 15496 -9755.4 -9755.4 2.0335 2.0114 0.93503 17085 2024-05-07 23:47:23,687 INFO [main.py:798]
{rank 0/64} MD step = 41600 step time: 00:00:00.402536 Performance: 36.136 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:47:30,382 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41600 8320 141.09 5915.1 15463 -9548.1 -9548.1 2.0397 2.0161 0.93482 17151 2024-05-07 23:48:09,821 INFO [main.py:798]
{rank 0/64} MD step = 41700 step time: 00:00:00.407359 Performance: 36.139 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 23:48:16,651 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 141.11 5771.1 15466 -9694.7 -9694.7 2.0451 2.0212 0.93801 17156 2024-05-07 23:48:56,198 INFO [main.py:798]
{rank 0/64} MD step = 41800 step time: 00:00:00.422860 Performance: 36.142 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:49:03,199 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 139.19 5605.9 15255 -9649.1 -9649.1 2.0501 2.0288 0.94121 17210 2024-05-07 23:49:42,515 INFO [main.py:798]
{rank 0/64} MD step = 41900 step time: 00:00:00.435157 Performance: 36.144 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:49:49,686 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 138.15 5453 15141 -9688.1 -9688.1 2.0539 2.0344 0.94413 17236 2024-05-07 23:50:29,108 INFO [main.py:798]
{rank 0/64} MD step = 42000 step time: 00:00:00.390421 Performance: 36.146 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:50:34,900 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 140.89 5635.1 15442 -9807.1 -9807.1 2.0593 2.0386 0.94697 17274 2024-05-07 23:51:15,760 INFO [main.py:798]
{rank 0/64} MD step = 42100 step time: 00:00:00.388362 Performance: 36.148 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:51:22,286 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 141.04 5758.7 15458 -9699.1 -9699.1 2.0645 2.0434 0.94763 17341 2024-05-07 23:52:00,802 INFO [main.py:798]
{rank 0/64} MD step = 42200 step time: 00:00:00.390270 Performance: 36.153 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:52:09,326 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 143.59 5993.6 15738 -9744.3 -9744.3 2.0682 2.0494 0.95007 17371 2024-05-07 23:52:48,837 INFO [main.py:798]
{rank 0/64} MD step = 42300 step time: 00:00:00.402634 Performance: 36.153 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:52:55,278 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 138.94 5552.7 15228 -9674.9 -9674.9 2.0743 2.0538 0.95226 17382 2024-05-07 23:53:35,171 INFO [main.py:798]
{rank 0/64} MD step = 42400 step time: 00:00:00.430165 Performance: 36.156 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:53:41,109 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 140.59 5672.7 15409 -9736 -9736 2.0783 2.0569 0.95645 17450 2024-05-07 23:54:19,533 INFO [main.py:798]
{rank 0/64} MD step = 42500 step time: 00:00:00.319584 Performance: 36.162 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-07 23:54:27,900 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 139.56 5495.5 15296 -9800.6 -9800.6 2.0835 2.0634 0.95769 17454 2024-05-07 23:55:09,718 INFO [main.py:798]
{rank 0/64} MD step = 42600 step time: 00:00:00.348348 Performance: 36.157 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:55:17,602 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 141.21 5677.6 15477 -9799 -9799 2.0885 2.069 0.96072 17466 2024-05-07 23:55:57,423 INFO [main.py:798]
{rank 0/64} MD step = 42700 step time: 00:00:00.381977 Performance: 36.158 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:56:04,897 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 142.91 5891.7 15663 -9771.7 -9771.7 2.0946 2.0709 0.96296 17481 2024-05-07 23:56:46,033 INFO [main.py:798]
{rank 0/64} MD step = 42800 step time: 00:00:00.415873 Performance: 36.156 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:56:52,881 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 139.2 5497.3 15256 -9759.1 -9759.1 2.0982 2.0759 0.96428 17520 2024-05-07 23:57:33,590 INFO [main.py:798]
{rank 0/64} MD step = 42900 step time: 00:00:00.395077 Performance: 36.157 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:57:45,700 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 139.91 5585.1 15334 -9748.8 -9748.8 2.1026 2.08 0.96744 17561 2024-05-07 23:58:29,313 INFO [main.py:798]
{rank 0/64} MD step = 43000 step time: 00:00:00.372349 Performance: 36.143 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:58:36,410 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 138.6 5542.9 15191 -9648.1 -9648.1 2.1088 2.0847 0.97042 17601 2024-05-07 23:59:17,173 INFO [main.py:798]
{rank 0/64} MD step = 43100 step time: 00:00:00.395437 Performance: 36.143 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 23:59:23,653 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 138.89 5550.8 15222 -9671.5 -9671.5 2.1131 2.0879 0.97228 17602 2024-05-08 00:00:06,188 INFO [main.py:798]
{rank 0/64} MD step = 43200 step time: 00:00:00.382268 Performance: 36.140 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-08 00:00:13,162 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 137.53 5506.5 15073 -9566.7 -9566.7 2.1183 2.0938 0.97564 17660 2024-05-08 00:00:52,566 INFO [main.py:798]
{rank 0/64} MD step = 43300 step time: 00:00:00.410326 Performance: 36.143 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 00:00:59,575 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 139.55 5606.4 15295 -9688.4 -9688.4 2.1232 2.0985 0.97663 17693 2024-05-08 00:01:39,469 INFO [main.py:798]
{rank 0/64} MD step = 43400 step time: 00:00:00.394203 Performance: 36.145 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 00:01:45,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43400 8680 140.86 5806.2 15439 -9632.4 -9632.4 2.1278 2.1053 0.97882 17736 2024-05-08 00:02:26,601 INFO [main.py:798]
{rank 0/64} MD step = 43500 step time: 00:00:00.419966 Performance: 36.146 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 00:02:34,160 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 137.24 5466 15042 -9575.7 -9575.7 2.1317 2.1105 0.9809 17770 2024-05-08 00:03:14,839 INFO [main.py:798]
{rank 0/64} MD step = 43600 step time: 00:00:00.444374 Performance: 36.145 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 00:03:24,476 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 140.8 5851.3 15432 -9580.7 -9580.7 2.1378 2.1139 0.98267 17785 2024-05-08 00:04:04,714 INFO [main.py:798]
{rank 0/64} MD step = 43700 step time: 00:00:00.430763 Performance: 36.141 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 00:04:20,670 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 140.68 5700.8 15419 -9717.9 -9717.9 2.1429 2.1184 0.98611 17788 2024-05-08 00:04:59,393 INFO [main.py:798]
{rank 0/64} MD step = 43800 step time: 00:00:00.428105 Performance: 36.130 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-08 00:05:05,246 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 139.61 5561.1 15302 -9740.7 -9740.7 2.1505 2.125 0.9876 17838 2024-05-08 00:05:43,486 INFO [main.py:798]
{rank 0/64} MD step = 43900 step time: 00:00:00.389546 Performance: 36.136 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-08 00:05:49,786 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 142.78 5962.7 15648 -9685.8 -9685.8 2.1553 2.1312 0.9903 17877 2024-05-08 00:06:29,510 INFO [main.py:798]
{rank 0/64} MD step = 44000 step time: 00:00:00.423504 Performance: 36.139 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-08 00:06:35,908 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 141.74 5845.1 15535 -9689.8 -9689.8 2.1621 2.1356 0.99411 17890 2024-05-08 00:07:16,067 INFO [main.py:798]
{rank 0/64} MD step = 44100 step time: 00:00:00.406835 Performance: 36.141 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 00:07:28,522 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 139.71 5622.9 15312 -9689 -9689 2.1654 2.1413 0.99518 17949 2024-05-08 00:08:07,774 INFO [main.py:798]
{rank 0/64} MD step = 44200 step time: 00:00:00.470164 Performance: 36.135 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-08 00:08:15,589 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 138.84 5561.2 15217 -9655.7 -9655.7 2.1702 2.1443 0.99705 17964 2024-05-08 00:08:55,135 INFO [main.py:798]
{rank 0/64} MD step = 44300 step time: 00:00:00.423723 Performance: 36.135 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-08 00:09:01,716 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 140.69 5712.7 15420 -9706.9 -9706.9 2.1757 2.1503 0.99992 18004 2024-05-08 00:09:40,777 INFO [main.py:798]
{rank 0/64} MD step = 44400 step time: 00:00:00.400307 Performance: 36.139 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-08 00:09:53,938 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 138.88 5495.1 15221 -9726.1 -9726.1 2.1812 2.1554 1.0005 18020 2024-05-08 00:10:32,633 INFO [main.py:798]
{rank 0/64} MD step = 44500 step time: 00:00:00.418838 Performance: 36.132 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-08 00:10:39,413 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 140.11 5684.4 15356 -9671.4 -9671.4 2.1866 2.1589 1.0032 18071 2024-05-08 00:11:16,244 INFO [main.py:798]
{rank 0/64} MD step = 44600 step time: 00:00:00.384724 Performance: 36.139 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-08 00:11:22,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44600 8920 139.78 5650.2 15320 -9670.2 -9670.2 2.1907 2.1636 1.0048 18101 2024-05-08 00:12:00,670 INFO [main.py:798]
{rank 0/64} MD step = 44700 step time: 00:00:00.384972 Performance: 36.145 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 00:12:07,936 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 140.54 5754.7 15404 -9649.1 -9649.1 2.1958 2.1689 1.0087 18125 2024-05-08 00:12:47,092 INFO [main.py:798]
{rank 0/64} MD step = 44800 step time: 00:00:00.371673 Performance: 36.147 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 00:12:53,294 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 139.49 5715.9 15288 -9572.4 -9572.4 2.1999 2.1742 1.0111 18190 2024-05-08 00:13:32,537 INFO [main.py:798]
{rank 0/64} MD step = 44900 step time: 00:00:00.369540 Performance: 36.151 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 00:13:40,669 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 142.25 5861.2 15591 -9730 -9730 2.2026 2.1809 1.0138 18210 2024-05-08 00:14:20,978 INFO [main.py:798]
{rank 0/64} MD step = 45000 step time: 00:00:00.363884 Performance: 36.150 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 00:14:31,229 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 137.81 5486.3 15104 -9618.1 -9618.1 2.2076 2.1876 1.0171 18254 2024-05-08 00:15:10,209 INFO [main.py:798]
{rank 0/64} MD step = 45100 step time: 00:00:00.376832 Performance: 36.148 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 00:15:20,154 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 139.85 5650.8 15328 -9677.4 -9677.4 2.2093 2.1936 1.0193 18268 2024-05-08 00:15:59,397 INFO [main.py:798]
{rank 0/64} MD step = 45200 step time: 00:00:00.371220 Performance: 36.146 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 00:16:06,325 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 138.42 5411.5 15171 -9759.1 -9759.1 2.2138 2.1974 1.0237 18309 2024-05-08 00:16:44,227 INFO [main.py:798]
{rank 0/64} MD step = 45300 step time: 00:00:00.366119 Performance: 36.151 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 00:16:50,616 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 141.88 5864.2 15550 -9685.8 -9685.8 2.22 2.2024 1.0259 18358 2024-05-08 00:17:28,376 INFO [main.py:798]
{rank 0/64} MD step = 45400 step time: 00:00:00.346422 Performance: 36.157 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 00:17:38,864 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 139.95 5576.1 15339 -9762.9 -9762.9 2.2242 2.2082 1.0278 18414 2024-05-08 00:18:16,696 INFO [main.py:798]
{rank 0/64} MD step = 45500 step time: 00:00:00.374481 Performance: 36.156 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 00:18:23,845 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 139.2 5621.1 15256 -9635 -9635 2.2314 2.2129 1.0295 18444 2024-05-08 00:19:03,049 INFO [main.py:798]
{rank 0/64} MD step = 45600 step time: 00:00:00.410656 Performance: 36.158 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 00:19:11,176 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 141.29 5774.5 15486 -9711 -9711 2.2375 2.2176 1.0303 18464 2024-05-08 00:19:48,365 INFO [main.py:798]
{rank 0/64} MD step = 45700 step time: 00:00:00.372101 Performance: 36.162 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-08 00:19:57,336 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 139.66 5732 15307 -9574.5 -9574.5 2.2415 2.223 1.0332 18506 2024-05-08 00:20:34,977 INFO [main.py:798]
{rank 0/64} MD step = 45800 step time: 00:00:00.371792 Performance: 36.164 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-08 00:20:43,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45800 9160 136.58 5278.6 14969 -9690.3 -9690.3 2.2477 2.2274 1.035 18522 2024-05-08 00:21:21,390 INFO [main.py:798]
{rank 0/64} MD step = 45900 step time: 00:00:00.394602 Performance: 36.166 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-08 00:21:28,079 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 140.51 5564.7 15400 -9835.3 -9835.3 2.2513 2.2312 1.0374 18563 2024-05-08 00:22:09,691 INFO [main.py:798]
{rank 0/64} MD step = 46000 step time: 00:00:00.368964 Performance: 36.166 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-08 00:22:16,897 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 138.77 5499.9 15210 -9709.7 -9709.7 2.2583 2.2358 1.0404 18611 2024-05-08 00:22:54,077 INFO [main.py:798]
{rank 0/64} MD step = 46100 step time: 00:00:00.332073 Performance: 36.171 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-08 00:23:02,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46100 9220 138.75 5572.2 15207 -9634.7 -9634.7 2.262 2.2405 1.0414 18658 2024-05-08 00:23:39,759 INFO [main.py:798]
{rank 0/64} MD step = 46200 step time: 00:00:00.352355 Performance: 36.175 ns/day 0.663 hours/ns 2.093 steps/s 2024-05-08 00:23:46,965 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 140.84 5783.6 15436 -9652.6 -9652.6 2.2684 2.2451 1.0438 18718 2024-05-08 00:24:25,780 INFO [main.py:798]
{rank 0/64} MD step = 46300 step time: 00:00:00.402720 Performance: 36.177 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-08 00:24:34,474 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 138.78 5413.2 15211 -9797.6 -9797.6 2.2741 2.2497 1.0471 18742 2024-05-08 00:25:10,767 INFO [main.py:798]
{rank 0/64} MD step = 46400 step time: 00:00:00.351029 Performance: 36.182 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-08 00:25:16,913 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 140.96 5807.8 15450 -9642 -9642 2.2789 2.2538 1.0462 18800 2024-05-08 00:25:56,366 INFO [main.py:798]
{rank 0/64} MD step = 46500 step time: 00:00:00.373398 Performance: 36.185 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-08 00:26:10,345 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 140.1 5697 15355 -9658.4 -9658.4 2.2863 2.2577 1.0476 18800 2024-05-08 00:26:47,963 INFO [main.py:798]
{rank 0/64} MD step = 46600 step time: 00:00:00.410381 Performance: 36.179 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-08 00:26:54,400 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 139.31 5453.8 15268 -9814.3 -9814.3 2.2926 2.265 1.0495 18867 2024-05-08 00:27:32,091 INFO [main.py:798]
{rank 0/64} MD step = 46700 step time: 00:00:00.376170 Performance: 36.185 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-08 00:27:39,784 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 138.37 5471.1 15166 -9694.9 -9694.9 2.2976 2.2694 1.0511 18882 2024-05-08 00:28:16,274 INFO [main.py:798]
{rank 0/64} MD step = 46800 step time: 00:00:00.353805 Performance: 36.191 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-08 00:28:24,464 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 139.49 5561.5 15288 -9726.6 -9726.6 2.3026 2.2762 1.0526 18930 2024-05-08 00:29:00,972 INFO [main.py:798]
{rank 0/64} MD step = 46900 step time: 00:00:00.348314 Performance: 36.196 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-08 00:29:08,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46900 9380 138.6 5503.7 15190 -9686.8 -9686.8 2.3073 2.2795 1.0554 18969 2024-05-08 00:29:45,824 INFO [main.py:798]
{rank 0/64} MD step = 47000 step time: 00:00:00.362640 Performance: 36.200 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-08 00:29:50,486 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 140.21 5698.4 15367 -9668.4 -9668.4 2.3119 2.2842 1.0596 18999 2024-05-08 00:30:29,040 INFO [main.py:798]
{rank 0/64} MD step = 47100 step time: 00:00:00.358649 Performance: 36.208 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-08 00:30:38,230 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 140 5630.2 15345 -9714.3 -9714.3 2.3174 2.2891 1.0593 19039 2024-05-08 00:31:16,261 INFO [main.py:798]
{rank 0/64} MD step = 47200 step time: 00:00:00.399808 Performance: 36.209 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-08 00:31:25,215 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 138.28 5445 15156 -9711.1 -9711.1 2.3226 2.2942 1.0615 19048 2024-05-08 00:32:03,931 INFO [main.py:798]
{rank 0/64} MD step = 47300 step time: 00:00:00.368906 Performance: 36.209 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-08 00:32:11,375 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 139.56 5519.6 15296 -9776.6 -9776.6 2.3271 2.2989 1.0635 19116 2024-05-08 00:32:47,215 INFO [main.py:798]
{rank 0/64} MD step = 47400 step time: 00:00:00.357905 Performance: 36.216 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-08 00:32:57,029 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 136.94 5367.9 15008 -9640.4 -9640.4 2.3321 2.3037 1.0638 19140 2024-05-08 00:33:35,460 INFO [main.py:798]
{rank 0/64} MD step = 47500 step time: 00:00:00.373741 Performance: 36.215 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-08 00:33:45,757 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 139.98 5476.4 15342 -9866 -9866 2.3366 2.3095 1.0667 19169 2024-05-08 00:34:20,644 INFO [main.py:798]
{rank 0/64} MD step = 47600 step time: 00:00:00.340442 Performance: 36.219 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-08 00:34:27,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47600 9520 138.35 5497 15164 -9666.7 -9666.7 2.3426 2.3161 1.0694 19229 2024-05-08 00:35:05,389 INFO [main.py:798]
{rank 0/64} MD step = 47700 step time: 00:00:00.352326 Performance: 36.224 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-08 00:35:14,245 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 140.79 5783.1 15431 -9647.7 -9647.7 2.3478 2.3212 1.0721 19232 2024-05-08 00:35:51,370 INFO [main.py:798]
{rank 0/64} MD step = 47800 step time: 00:00:00.365644 Performance: 36.226 ns/day 0.662 hours/ns 2.096 steps/s 2024-05-08 00:35:57,893 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 138.79 5509.8 15212 -9701.7 -9701.7 2.3543 2.3281 1.0739 19292 2024-05-08 00:36:33,377 INFO [main.py:798]
{rank 0/64} MD step = 47900 step time: 00:00:00.358972 Performance: 36.235 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-08 00:36:47,080 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 140.05 5584.5 15350 -9765.6 -9765.6 2.3602 2.3346 1.0763 19315 2024-05-08 00:37:23,884 INFO [main.py:798]
{rank 0/64} MD step = 48000 step time: 00:00:00.376989 Performance: 36.231 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-08 00:37:30,774 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 139.72 5562 15314 -9751.8 -9751.8 2.3633 2.3394 1.0793 19364 2024-05-08 00:38:10,196 INFO [main.py:798]
{rank 0/64} MD step = 48100 step time: 00:00:00.359456 Performance: 36.233 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-08 00:38:22,123 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 141.86 5829.4 15548 -9718.4 -9718.4 2.3684 2.3452 1.0822 19366 2024-05-08 00:39:02,085 INFO [main.py:798]
{rank 0/64} MD step = 48200 step time: 00:00:00.368288 Performance: 36.227 ns/day 0.662 hours/ns 2.096 steps/s 2024-05-08 00:39:10,609 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 140.31 5631.4 15378 -9746.6 -9746.6 2.3738 2.3506 1.0838 19451 2024-05-08 00:39:48,086 INFO [main.py:798]
{rank 0/64} MD step = 48300 step time: 00:00:00.368097 Performance: 36.229 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-08 00:40:54,875 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48300 9660 140.95 5852.9 15448 -9595.4 -9595.4 2.3783 2.3545 1.0853 19497 2024-05-08 00:41:33,078 INFO [main.py:798]
{rank 0/64} MD step = 48400 step time: 00:00:00.409128 Performance: 36.140 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-08 00:42:10,678 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 139.81 5715.6 15323 -9607.3 -9607.3 2.3839 2.3601 1.0886 19478 2024-05-08 00:42:50,286 INFO [main.py:798]
{rank 0/64} MD step = 48500 step time: 00:00:00.336847 Performance: 36.094 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-08 00:43:04,293 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 140.22 5596.3 15368 -9771.5 -9771.5 2.3876 2.3643 1.0893 19532 2024-05-08 00:43:40,375 INFO [main.py:798]
{rank 0/64} MD step = 48600 step time: 00:00:00.338939 Performance: 36.090 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-08 00:43:58,940 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 137.74 5516.3 15096 -9579.7 -9579.7 2.3914 2.3691 1.0899 19574 2024-05-08 00:44:39,530 INFO [main.py:798]
{rank 0/64} MD step = 48700 step time: 00:00:00.444340 Performance: 36.073 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-08 00:44:47,540 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 139.07 5611.1 15242 -9631.2 -9631.2 2.3976 2.3738 1.09 19636 2024-05-08 00:45:24,726 INFO [main.py:798]
{rank 0/64} MD step = 48800 step time: 00:00:00.444050 Performance: 36.077 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-08 00:45:36,172 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 139.1 5626.1 15245 -9619.3 -9619.3 2.4023 2.3801 1.0932 19654 2024-05-08 00:46:13,342 INFO [main.py:798]
{rank 0/64} MD step = 48900 step time: 00:00:00.392400 Performance: 36.076 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-08 00:46:23,011 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 140.19 5656.9 15365 -9708.4 -9708.4 2.4074 2.3854 1.0951 19680 2024-05-08 00:46:59,703 INFO [main.py:798]
{rank 0/64} MD step = 49000 step time: 00:00:00.384213 Performance: 36.078 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-08 00:47:10,613 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 142.08 5937 15572 -9634.9 -9634.9 2.4138 2.3895 1.0973 19722 2024-05-08 00:47:49,456 INFO [main.py:798]
{rank 0/64} MD step = 49100 step time: 00:00:00.366015 Performance: 36.075 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-08 00:47:58,989 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 140.93 5594.1 15446 -9851.8 -9851.8 2.4172 2.3938 1.0992 19769 2024-05-08 00:48:34,811 INFO [main.py:798]
{rank 0/64} MD step = 49200 step time: 00:00:00.359959 Performance: 36.079 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-08 00:48:50,577 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 139.68 5610.2 15309 -9699.2 -9699.2 2.4227 2.4002 1.1031 19809 2024-05-08 00:49:28,958 INFO [main.py:798]
{rank 0/64} MD step = 49300 step time: 00:00:00.356292 Performance: 36.070 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-08 00:49:38,059 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 141.34 5765.7 15491 -9725.6 -9725.6 2.4287 2.4066 1.1059 19837 2024-05-08 00:50:15,776 INFO [main.py:798]
{rank 0/64} MD step = 49400 step time: 00:00:00.402387 Performance: 36.071 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-08 00:50:27,378 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 140.28 5708.9 15375 -9665.8 -9665.8 2.4324 2.4113 1.1092 19889 2024-05-08 00:51:02,804 INFO [main.py:798]
{rank 0/64} MD step = 49500 step time: 00:00:00.326779 Performance: 36.073 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-08 00:51:13,370 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 140.13 5701.9 15358 -9656.6 -9656.6 2.4368 2.4174 1.1137 19929 2024-05-08 00:51:52,401 INFO [main.py:798]
{rank 0/64} MD step = 49600 step time: 00:00:00.353426 Performance: 36.070 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-08 00:52:02,608 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 140.38 5654.7 15386 -9730.9 -9730.9 2.4442 2.4216 1.1151 19946 2024-05-08 00:52:38,902 INFO [main.py:798]
{rank 0/64} MD step = 49700 step time: 00:00:00.376221 Performance: 36.072 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-08 00:52:44,894 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 138.65 5524.8 15196 -9671 -9671 2.4505 2.4267 1.1171 19994 2024-05-08 00:53:23,650 INFO [main.py:798]
{rank 0/64} MD step = 49800 step time: 00:00:00.354779 Performance: 36.077 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-08 00:53:31,568 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 139.97 5677.2 15341 -9663.9 -9663.9 2.4538 2.4315 1.1199 20039 2024-05-08 00:54:09,289 INFO [main.py:798]
{rank 0/64} MD step = 49900 step time: 00:00:00.379809 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-08 00:54:22,053 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 138.75 5485.6 15207 -9721.1 -9721.1 2.459 2.4373 1.1221 20081 2024-05-08 00:54:59,584 INFO [main.py:798]
{rank 0/64} MD step = 50000 step time: 00:00:00.363622 Performance: 36.077 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-08 00:55:05,609 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 138.35 5318.5 15163 -9844.5 -9844.5 2.4632 2.4415 1.1254 20113 2024-05-08 00:55:43,557 INFO [main.py:798]
{rank 0/64} MD step = 50100 step time: 00:00:00.364005 Performance: 36.083 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-08 00:55:50,667 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 140.62 5808.5 15412 -9603.1 -9603.1 2.4678 2.4449 1.1277 20160 2024-05-08 00:56:26,673 INFO [main.py:798]
{rank 0/64} MD step = 50200 step time: 00:00:00.396738 Performance: 36.090 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-08 00:56:33,851 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 140.27 5752.8 15373 -9620.5 -9620.5 2.4727 2.4493 1.1307 20225 2024-05-08 00:57:12,001 INFO [main.py:798]
{rank 0/64} MD step = 50300 step time: 00:00:00.372733 Performance: 36.094 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-08 00:57:20,436 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 138.69 5569.4 15201 -9631.5 -9631.5 2.4781 2.4555 1.134 20265 2024-05-08 00:57:56,587 INFO [main.py:798]
{rank 0/64} MD step = 50400 step time: 00:00:00.392360 Performance: 36.099 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-08 00:58:02,850 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 141.84 5900.8 15545 -9644.6 -9644.6 2.4839 2.4615 1.136 20295 2024-05-08 00:58:41,926 INFO [main.py:798]
{rank 0/64} MD step = 50500 step time: 00:00:00.358407 Performance: 36.103 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-08 00:58:49,432 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 140.14 5604.4 15360 -9755.7 -9755.7 2.4893 2.4663 1.1383 20325 2024-05-08 00:59:24,469 INFO [main.py:798]
{rank 0/64} MD step = 50600 step time: 00:00:00.384969 Performance: 36.110 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-08 00:59:33,411 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 141.11 5793.8 15465 -9671.6 -9671.6 2.4936 2.4711 1.141 20347 2024-05-08 01:00:08,998 INFO [main.py:798]
{rank 0/64} MD step = 50700 step time: 00:00:00.375412 Performance: 36.115 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-08 01:00:17,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50700 10140 140.86 5775.5 15438 -9662.6 -9662.6 2.4985 2.4747 1.1448 20394 2024-05-08 01:00:54,966 INFO [main.py:798]
{rank 0/64} MD step = 50800 step time: 00:00:00.367379 Performance: 36.118 ns/day 0.664 hours/ns 2.090 steps/s 2024-05-08 01:01:04,092 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 142.41 5812.5 15608 -9795.9 -9795.9 2.5022 2.48 1.1484 20409 2024-05-08 01:01:40,798 INFO [main.py:798]
{rank 0/64} MD step = 50900 step time: 00:00:00.365371 Performance: 36.121 ns/day 0.664 hours/ns 2.090 steps/s 2024-05-08 01:01:46,813 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 142.88 5965.8 15660 -9694.5 -9694.5 2.5084 2.485 1.1491 20442 2024-05-08 01:02:24,857 INFO [main.py:798]
{rank 0/64} MD step = 51000 step time: 00:00:00.375367 Performance: 36.127 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-08 01:02:29,990 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51000 10200 140.35 5700.5 15382 -9681.7 -9681.7 2.5134 2.4901 1.1517 20468 2024-05-08 01:03:07,830 INFO [main.py:798]
{rank 0/64} MD step = 51100 step time: 00:00:00.421778 Performance: 36.134 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-08 01:03:15,092 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 139.23 5525.3 15260 -9734.8 -9734.8 2.5178 2.4948 1.1533 20530 2024-05-08 01:03:49,893 INFO [main.py:798]
{rank 0/64} MD step = 51200 step time: 00:00:00.358475 Performance: 36.142 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 01:03:57,627 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 139.61 5482 15302 -9819.5 -9819.5 2.5223 2.4996 1.1552 20541 2024-05-08 01:04:36,417 INFO [main.py:798]
{rank 0/64} MD step = 51300 step time: 00:00:00.381776 Performance: 36.144 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 01:04:42,047 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 137.57 5373.5 15078 -9704.4 -9704.4 2.5252 2.5051 1.1566 20578 2024-05-08 01:05:17,953 INFO [main.py:798]
{rank 0/64} MD step = 51400 step time: 00:00:00.383241 Performance: 36.154 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 01:05:22,494 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 138.79 5432.3 15211 -9779.1 -9779.1 2.5276 2.5095 1.1592 20636 2024-05-08 01:05:59,389 INFO [main.py:798]
{rank 0/64} MD step = 51500 step time: 00:00:00.343097 Performance: 36.163 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-08 01:06:12,150 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 140.09 5541.4 15354 -9813.1 -9813.1 2.5318 2.5129 1.1606 20678 2024-05-08 01:06:49,119 INFO [main.py:798]
{rank 0/64} MD step = 51600 step time: 00:00:00.366784 Performance: 36.160 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-08 01:06:53,448 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 139.6 5553.3 15300 -9747.1 -9747.1 2.538 2.5175 1.1636 20719 2024-05-08 01:07:31,654 INFO [main.py:798]
{rank 0/64} MD step = 51700 step time: 00:00:00.352301 Performance: 36.168 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-08 01:07:39,761 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 140.62 5652.3 15412 -9759.4 -9759.4 2.5452 2.523 1.1652 20742 2024-05-08 01:08:17,573 INFO [main.py:798]
{rank 0/64} MD step = 51800 step time: 00:00:00.359617 Performance: 36.170 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-08 01:08:30,151 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 140.61 5788.6 15411 -9622.3 -9622.3 2.5515 2.5266 1.1683 20807 2024-05-08 01:09:05,640 INFO [main.py:798]
{rank 0/64} MD step = 51900 step time: 00:00:00.372140 Performance: 36.170 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-08 01:09:14,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51900 10380 140.54 5796.1 15403 -9607 -9607 2.5564 2.5315 1.1732 20855 2024-05-08 01:09:53,169 INFO [main.py:798]
{rank 0/64} MD step = 52000 step time: 00:00:00.382028 Performance: 36.170 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-08 01:10:02,577 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 139.68 5678.8 15309 -9630.3 -9630.3 2.5616 2.5369 1.1764 20838 2024-05-08 01:10:37,764 INFO [main.py:798]
{rank 0/64} MD step = 52100 step time: 00:00:00.342644 Performance: 36.175 ns/day 0.663 hours/ns 2.093 steps/s 2024-05-08 01:10:52,610 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 139.61 5645.7 15301 -9655.7 -9655.7 2.5672 2.5418 1.1792 20908 2024-05-08 01:11:30,071 INFO [main.py:798]
{rank 0/64} MD step = 52200 step time: 00:00:00.365777 Performance: 36.168 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-08 01:11:49,774 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 141.18 5786.6 15474 -9687.1 -9687.1 2.5713 2.5475 1.18 20919 2024-05-08 01:12:26,972 INFO [main.py:798]
{rank 0/64} MD step = 52300 step time: 00:00:00.345067 Performance: 36.155 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 01:12:42,595 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52300 10460 140.21 5679.5 15367 -9687.8 -9687.8 2.5769 2.5525 1.1814 20943 2024-05-08 01:13:17,883 INFO [main.py:798]
{rank 0/64} MD step = 52400 step time: 00:00:00.323515 Performance: 36.151 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 01:13:30,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52400 10480 140.83 5766.8 15435 -9668.4 -9668.4 2.5804 2.5585 1.1809 21023 2024-05-08 01:14:06,190 INFO [main.py:798]
{rank 0/64} MD step = 52500 step time: 00:00:00.339836 Performance: 36.150 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-08 01:14:17,091 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 138.22 5352.4 15149 -9796.7 -9796.7 2.5866 2.5652 1.1821 20985 2024-05-08 01:15:00,365 INFO [main.py:798]
{rank 0/64} MD step = 52600 step time: 00:00:00.397219 Performance: 36.141 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-08 01:15:13,760 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 141 5834.5 15454 -9619.1 -9619.1 2.593 2.5714 1.1829 21032 2024-05-08 01:15:49,800 INFO [main.py:798]
{rank 0/64} MD step = 52700 step time: 00:00:00.358144 Performance: 36.139 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-08 01:16:15,836 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 141.44 5891.8 15502 -9609.8 -9609.8 2.5968 2.576 1.1859 21087 2024-05-08 01:16:53,898 INFO [main.py:798]
{rank 0/64} MD step = 52800 step time: 00:00:00.387143 Performance: 36.115 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-08 01:17:11,891 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 139.75 5696.9 15316 -9619.5 -9619.5 2.6019 2.5807 1.1878 21095 2024-05-08 01:17:50,825 INFO [main.py:798]
{rank 0/64} MD step = 52900 step time: 00:00:00.377592 Performance: 36.102 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-08 01:18:17,879 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 141.54 5906.4 15513 -9607.1 -9607.1 2.6067 2.5837 1.1903 21132 2024-05-08 01:18:53,404 INFO [main.py:798]
{rank 0/64} MD step = 53000 step time: 00:00:00.352542 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-08 01:19:14,472 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 141.72 5844.2 15533 -9688.8 -9688.8 2.6119 2.5891 1.1928 21129 2024-05-08 01:19:53,491 INFO [main.py:798]
{rank 0/64} MD step = 53100 step time: 00:00:00.437051 Performance: 36.064 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-08 01:20:30,321 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 142.51 5973.6 15619 -9645.3 -9645.3 2.6149 2.5949 1.1947 21177 2024-05-08 01:21:07,463 INFO [main.py:798]
{rank 0/64} MD step = 53200 step time: 00:00:00.345686 Performance: 36.027 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-08 01:21:25,272 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 142.13 5933.7 15577 -9643.8 -9643.8 2.6192 2.6004 1.1974 21251 2024-05-08 01:22:01,794 INFO [main.py:798]
{rank 0/64} MD step = 53300 step time: 00:00:00.368766 Performance: 36.018 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-08 01:22:18,994 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 140.7 5807.5 15421 -9613.9 -9613.9 2.6227 2.6052 1.2012 21286 2024-05-08 01:22:57,910 INFO [main.py:798]
{rank 0/64} MD step = 53400 step time: 00:00:00.380295 Performance: 36.007 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-08 01:23:15,192 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 140.98 5874.2 15452 -9577.9 -9577.9 2.6271 2.6091 1.2043 21318 2024-05-08 01:23:51,905 INFO [main.py:798]
{rank 0/64} MD step = 53500 step time: 00:00:00.350743 Performance: 35.998 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 01:24:07,725 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 140 5688 15345 -9656.7 -9656.7 2.633 2.6143 1.2085 21385 2024-05-08 01:24:48,720 INFO [main.py:798]
{rank 0/64} MD step = 53600 step time: 00:00:00.341909 Performance: 35.986 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 01:25:06,699 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 141.33 5738.3 15490 -9751.4 -9751.4 2.6378 2.6182 1.21 21389 2024-05-08 01:25:43,533 INFO [main.py:798]
{rank 0/64} MD step = 53700 step time: 00:00:00.341336 Performance: 35.977 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 01:26:02,248 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 139.26 5553.3 15263 -9710 -9710 2.6413 2.6245 1.2129 21437 2024-05-08 01:26:39,764 INFO [main.py:798]
{rank 0/64} MD step = 53800 step time: 00:00:00.375443 Performance: 35.965 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 01:26:56,191 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 141.02 5756.1 15456 -9700.4 -9700.4 2.6444 2.6319 1.2169 21437 2024-05-08 01:27:32,746 INFO [main.py:798]
{rank 0/64} MD step = 53900 step time: 00:00:00.381189 Performance: 35.958 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 01:27:52,778 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 141.45 5807.2 15503 -9696.1 -9696.1 2.6491 2.6362 1.219 21468 2024-05-08 01:28:34,718 INFO [main.py:798]
{rank 0/64} MD step = 54000 step time: 00:00:00.359190 Performance: 35.939 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 01:28:54,534 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 139.61 5654.9 15302 -9647 -9647 2.6536 2.6402 1.2209 21533 2024-05-08 01:29:31,260 INFO [main.py:798]
{rank 0/64} MD step = 54100 step time: 00:00:00.337761 Performance: 35.927 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 01:29:45,041 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 140.64 5813.2 15414 -9600.9 -9600.9 2.6587 2.6457 1.2236 21555 2024-05-08 01:30:26,240 INFO [main.py:798]
{rank 0/64} MD step = 54200 step time: 00:00:00.354748 Performance: 35.918 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 01:30:37,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54200 10840 139.41 5523.6 15280 -9756 -9756 2.6627 2.6504 1.2256 21570 2024-05-08 01:31:15,156 INFO [main.py:798]
{rank 0/64} MD step = 54300 step time: 00:00:00.339982 Performance: 35.917 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 01:31:22,993 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 140.64 5663.8 15415 -9751 -9751 2.6683 2.6551 1.2278 21596 2024-05-08 01:32:00,813 INFO [main.py:798]
{rank 0/64} MD step = 54400 step time: 00:00:00.378556 Performance: 35.920 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 01:32:08,963 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 138.88 5530.6 15222 -9691.2 -9691.2 2.6716 2.6604 1.2314 21605 2024-05-08 01:32:47,248 INFO [main.py:798]
{rank 0/64} MD step = 54500 step time: 00:00:00.362959 Performance: 35.922 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 01:32:55,366 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 140.16 5636.9 15362 -9724.8 -9724.8 2.6782 2.6659 1.2325 21644 2024-05-08 01:33:31,231 INFO [main.py:798]
{rank 0/64} MD step = 54600 step time: 00:00:00.344269 Performance: 35.928 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 01:33:38,990 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 140.92 5640.7 15445 -9804.2 -9804.2 2.6828 2.6703 1.2352 21701 2024-05-08 01:34:16,530 INFO [main.py:798]
{rank 0/64} MD step = 54700 step time: 00:00:00.388620 Performance: 35.932 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 01:34:25,934 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 140.49 5485.9 15397 -9911.5 -9911.5 2.6887 2.6752 1.2365 21729 2024-05-08 01:35:03,165 INFO [main.py:798]
{rank 0/64} MD step = 54800 step time: 00:00:00.375379 Performance: 35.934 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 01:35:12,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54800 10960 140.03 5728 15347 -9619.3 -9619.3 2.6927 2.6804 1.2386 21771 2024-05-08 01:35:50,461 INFO [main.py:798]
{rank 0/64} MD step = 54900 step time: 00:00:00.375471 Performance: 35.935 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 01:35:59,896 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 138.43 5632.1 15172 -9540.1 -9540.1 2.6979 2.6859 1.2407 21814 2024-05-08 01:36:38,211 INFO [main.py:798]
{rank 0/64} MD step = 55000 step time: 00:00:00.380068 Performance: 35.935 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 01:36:51,946 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 141.44 5861 15502 -9641.2 -9641.2 2.7022 2.6905 1.2435 21858 2024-05-08 01:37:28,619 INFO [main.py:798]
{rank 0/64} MD step = 55100 step time: 00:00:00.388053 Performance: 35.932 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 01:37:41,899 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 140.17 5647 15363 -9715.6 -9715.6 2.7081 2.696 1.2446 21856 2024-05-08 01:38:17,436 INFO [main.py:798]
{rank 0/64} MD step = 55200 step time: 00:00:00.352246 Performance: 35.931 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 01:38:26,159 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 139.46 5474.1 15285 -9811.1 -9811.1 2.7125 2.7001 1.2474 21881 2024-05-08 01:39:03,488 INFO [main.py:798]
{rank 0/64} MD step = 55300 step time: 00:00:00.367158 Performance: 35.934 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 01:39:17,921 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 141.77 5799 15538 -9739.3 -9739.3 2.7152 2.7064 1.2503 21952 2024-05-08 01:39:55,393 INFO [main.py:798]
{rank 0/64} MD step = 55400 step time: 00:00:00.396269 Performance: 35.929 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 01:40:05,588 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 139.41 5580.2 15279 -9699 -9699 2.7208 2.7125 1.2522 21975 2024-05-08 01:40:44,090 INFO [main.py:798]
{rank 0/64} MD step = 55500 step time: 00:00:00.430355 Performance: 35.928 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 01:40:51,915 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 140.33 5638.8 15380 -9741 -9741 2.7286 2.7177 1.2531 21995 2024-05-08 01:41:28,096 INFO [main.py:798]
{rank 0/64} MD step = 55600 step time: 00:00:00.365051 Performance: 35.934 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 01:41:34,592 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 140.15 5672.6 15360 -9687.8 -9687.8 2.7354 2.7217 1.2537 22052 2024-05-08 01:42:11,689 INFO [main.py:798]
{rank 0/64} MD step = 55700 step time: 00:00:00.373197 Performance: 35.940 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 01:42:18,992 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 137.77 5348.5 15100 -9751 -9751 2.7414 2.7261 1.2544 22059 2024-05-08 01:42:56,684 INFO [main.py:798]
{rank 0/64} MD step = 55800 step time: 00:00:00.398185 Performance: 35.944 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 01:43:04,545 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 140.24 5597.9 15370 -9772.5 -9772.5 2.7475 2.7308 1.2539 22090 2024-05-08 01:43:39,892 INFO [main.py:798]
{rank 0/64} MD step = 55900 step time: 00:00:00.388789 Performance: 35.950 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 01:43:47,229 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 141.31 5803.2 15488 -9684.7 -9684.7 2.7526 2.7364 1.2568 22163 2024-05-08 01:44:23,704 INFO [main.py:798]
{rank 0/64} MD step = 56000 step time: 00:00:00.366701 Performance: 35.956 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 01:44:31,335 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 142.33 6035.5 15599 -9563.8 -9563.8 2.7563 2.7409 1.2574 22158 2024-05-08 01:45:11,552 INFO [main.py:798]
{rank 0/64} MD step = 56100 step time: 00:00:00.391947 Performance: 35.956 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 01:45:19,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56100 11220 141.97 5704.3 15560 -9855.8 -9855.8 2.7622 2.7467 1.2595 22174 2024-05-08 01:45:58,806 INFO [main.py:798]
{rank 0/64} MD step = 56200 step time: 00:00:00.358788 Performance: 35.957 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 01:46:08,734 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 143.88 6032 15770 -9737.9 -9737.9 2.7672 2.7524 1.2606 22221 2024-05-08 01:46:47,809 INFO [main.py:798]
{rank 0/64} MD step = 56300 step time: 00:00:00.397598 Performance: 35.956 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 01:46:58,591 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 139.03 5534.3 15237 -9703.2 -9703.2 2.7728 2.7575 1.2616 22266 2024-05-08 01:47:37,247 INFO [main.py:798]
{rank 0/64} MD step = 56400 step time: 00:00:00.378984 Performance: 35.954 ns/day 0.668 hours/ns 2.081 steps/s 2024-05-08 01:47:42,051 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 138.93 5548.4 15227 -9678.9 -9678.9 2.7778 2.7631 1.2634 22278 2024-05-08 01:48:22,027 INFO [main.py:798]
{rank 0/64} MD step = 56500 step time: 00:00:00.419404 Performance: 35.959 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 01:48:31,103 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 139.98 5599.9 15342 -9742.3 -9742.3 2.7824 2.7695 1.266 22301 2024-05-08 01:49:08,084 INFO [main.py:798]
{rank 0/64} MD step = 56600 step time: 00:00:00.369559 Performance: 35.961 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 01:49:13,696 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 140.37 5659.7 15385 -9725 -9725 2.7889 2.7741 1.2662 22342 2024-05-08 01:49:54,803 INFO [main.py:798]
{rank 0/64} MD step = 56700 step time: 00:00:00.357278 Performance: 35.963 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 01:50:07,324 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 139.64 5667.4 15304 -9637 -9637 2.7956 2.7798 1.2701 22413 2024-05-08 01:50:42,908 INFO [main.py:798]
{rank 0/64} MD step = 56800 step time: 00:00:00.350180 Performance: 35.963 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 01:50:49,690 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 140.38 5623.3 15386 -9762.3 -9762.3 2.8019 2.784 1.2714 22421 2024-05-08 01:51:26,726 INFO [main.py:798]
{rank 0/64} MD step = 56900 step time: 00:00:00.373843 Performance: 35.968 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 01:51:34,865 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 138.84 5449.7 15217 -9767.1 -9767.1 2.8067 2.7895 1.2734 22460 2024-05-08 01:52:14,582 INFO [main.py:798]
{rank 0/64} MD step = 57000 step time: 00:00:00.345609 Performance: 35.969 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 01:52:23,770 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 140.15 5617.2 15361 -9743.3 -9743.3 2.8125 2.7954 1.2768 22486 2024-05-08 01:53:02,228 INFO [main.py:798]
{rank 0/64} MD step = 57100 step time: 00:00:00.357603 Performance: 35.969 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 01:53:10,412 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 141.17 5878.5 15473 -9594.3 -9594.3 2.8175 2.8005 1.2789 22543 2024-05-08 01:53:45,937 INFO [main.py:798]
{rank 0/64} MD step = 57200 step time: 00:00:00.351891 Performance: 35.975 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 01:53:55,246 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 138.84 5552.1 15218 -9665.4 -9665.4 2.8227 2.8053 1.2811 22610 2024-05-08 01:54:32,353 INFO [main.py:798]
{rank 0/64} MD step = 57300 step time: 00:00:00.357044 Performance: 35.977 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 01:54:44,799 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 138.22 5514.1 15149 -9634.6 -9634.6 2.8289 2.8112 1.2828 22630 2024-05-08 01:55:21,951 INFO [main.py:798]
{rank 0/64} MD step = 57400 step time: 00:00:00.380777 Performance: 35.975 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 01:55:28,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57400 11480 139.59 5589.8 15299 -9709 -9709 2.8338 2.8154 1.2841 22657 2024-05-08 01:56:07,063 INFO [main.py:798]
{rank 0/64} MD step = 57500 step time: 00:00:00.389557 Performance: 35.979 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 01:56:14,920 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 139.38 5441.6 15276 -9834.5 -9834.5 2.839 2.8207 1.2852 22702 2024-05-08 01:56:54,199 INFO [main.py:798]
{rank 0/64} MD step = 57600 step time: 00:00:00.380621 Performance: 35.980 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 01:57:01,906 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 139.62 5553.5 15302 -9748.5 -9748.5 2.8465 2.8243 1.2863 22747 2024-05-08 01:57:39,391 INFO [main.py:798]
{rank 0/64} MD step = 57700 step time: 00:00:00.348642 Performance: 35.984 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 01:57:48,795 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 140.36 5624.7 15384 -9759.5 -9759.5 2.8515 2.829 1.2895 22760 2024-05-08 01:58:25,389 INFO [main.py:798]
{rank 0/64} MD step = 57800 step time: 00:00:00.390083 Performance: 35.986 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 01:58:37,924 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 139.67 5610.2 15308 -9697.5 -9697.5 2.8575 2.8346 1.2913 22804 2024-05-08 01:59:14,556 INFO [main.py:798]
{rank 0/64} MD step = 57900 step time: 00:00:00.368894 Performance: 35.985 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 01:59:21,946 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 140.18 5662.8 15364 -9701.6 -9701.6 2.8621 2.8397 1.2932 22845 2024-05-08 02:00:00,597 INFO [main.py:798]
{rank 0/64} MD step = 58000 step time: 00:00:00.376447 Performance: 35.987 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 02:00:06,386 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 138.23 5355.4 15151 -9795.2 -9795.2 2.866 2.845 1.2957 22892 2024-05-08 02:00:46,628 INFO [main.py:798]
{rank 0/64} MD step = 58100 step time: 00:00:00.368904 Performance: 35.990 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 02:00:56,693 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 139.43 5624.7 15282 -9657 -9657 2.8719 2.8502 1.2989 22927 2024-05-08 02:01:35,791 INFO [main.py:798]
{rank 0/64} MD step = 58200 step time: 00:00:00.336080 Performance: 35.988 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 02:01:44,358 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 140.96 5795.9 15449 -9652.9 -9652.9 2.8749 2.8564 1.3001 22962 2024-05-08 02:02:21,980 INFO [main.py:798]
{rank 0/64} MD step = 58300 step time: 00:00:00.385034 Performance: 35.991 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 02:02:30,604 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 141.1 5639.2 15465 -9825.8 -9825.8 2.8825 2.8628 1.303 22995 2024-05-08 02:03:08,078 INFO [main.py:798]
{rank 0/64} MD step = 58400 step time: 00:00:00.385335 Performance: 35.993 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 02:03:16,857 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 138.48 5517.4 15177 -9659.9 -9659.9 2.8865 2.8681 1.3058 23044 2024-05-08 02:03:53,900 INFO [main.py:798]
{rank 0/64} MD step = 58500 step time: 00:00:00.384729 Performance: 35.996 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 02:04:02,796 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 139.79 5713.2 15322 -9608.5 -9608.5 2.8903 2.8722 1.3072 23095 2024-05-08 02:04:40,099 INFO [main.py:798]
{rank 0/64} MD step = 58600 step time: 00:00:00.370719 Performance: 35.998 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 02:04:47,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58600 11720 140.45 5713.9 15393 -9679.2 -9679.2 2.8972 2.8772 1.3101 23128 2024-05-08 02:05:26,299 INFO [main.py:798]
{rank 0/64} MD step = 58700 step time: 00:00:00.411137 Performance: 36.001 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 02:05:35,010 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 139.87 5594.2 15330 -9735.3 -9735.3 2.9026 2.8811 1.3117 23179 2024-05-08 02:06:12,376 INFO [main.py:798]
{rank 0/64} MD step = 58800 step time: 00:00:00.364027 Performance: 36.003 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-08 02:06:22,494 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 141.06 5884.2 15460 -9576 -9576 2.9063 2.8844 1.3165 23231 2024-05-08 02:07:01,949 INFO [main.py:798]
{rank 0/64} MD step = 58900 step time: 00:00:00.363657 Performance: 36.001 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 02:07:11,868 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 139.56 5522.5 15296 -9773.8 -9773.8 2.9097 2.8878 1.3184 23229 2024-05-08 02:07:48,399 INFO [main.py:798]
{rank 0/64} MD step = 59000 step time: 00:00:00.362002 Performance: 36.003 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-08 02:07:56,405 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 138 5444 15125 -9681.3 -9681.3 2.9136 2.8923 1.3214 23277 2024-05-08 02:08:32,692 INFO [main.py:798]
{rank 0/64} MD step = 59100 step time: 00:00:00.373793 Performance: 36.008 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-08 02:08:40,427 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 141.5 5824.5 15509 -9684.5 -9684.5 2.9198 2.8968 1.323 23329 2024-05-08 02:09:17,025 INFO [main.py:798]
{rank 0/64} MD step = 59200 step time: 00:00:00.363356 Performance: 36.012 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-08 02:09:36,396 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 138.95 5497.3 15229 -9731.8 -9731.8 2.9256 2.9014 1.3259 23323 2024-05-08 02:10:14,666 INFO [main.py:798]
{rank 0/64} MD step = 59300 step time: 00:00:00.380278 Performance: 36.000 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 02:10:26,195 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 142.03 5929.4 15566 -9636.8 -9636.8 2.9317 2.907 1.3283 23383 2024-05-08 02:11:01,895 INFO [main.py:798]
{rank 0/64} MD step = 59400 step time: 00:00:00.391138 Performance: 36.001 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 02:11:10,450 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 141.55 5789.5 15514 -9724.4 -9724.4 2.9387 2.9113 1.331 23382 2024-05-08 02:11:46,761 INFO [main.py:798]
{rank 0/64} MD step = 59500 step time: 00:00:00.415988 Performance: 36.005 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-08 02:12:02,486 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 138.39 5520.5 15168 -9647.2 -9647.2 2.9437 2.9167 1.3336 23439 2024-05-08 02:12:38,502 INFO [main.py:798]
{rank 0/64} MD step = 59600 step time: 00:00:00.371235 Performance: 36.000 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 02:12:49,345 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59600 11920 139.37 5398.7 15275 -9876.2 -9876.2 2.9487 2.9203 1.3362 23443 2024-05-08 02:13:26,602 INFO [main.py:798]
{rank 0/64} MD step = 59700 step time: 00:00:00.391110 Performance: 36.000 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 02:13:54,258 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 140.42 5744.8 15391 -9645.9 -9645.9 2.9521 2.9248 1.3383 23493 2024-05-08 02:14:30,543 INFO [main.py:798]
{rank 0/64} MD step = 59800 step time: 00:00:00.397708 Performance: 35.980 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 02:14:40,921 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 141.26 5809.5 15482 -9672.7 -9672.7 2.9564 2.9294 1.3425 23524 2024-05-08 02:15:16,750 INFO [main.py:798]
{rank 0/64} MD step = 59900 step time: 00:00:00.393878 Performance: 35.983 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 02:15:28,501 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 142.42 5920.1 15609 -9688.8 -9688.8 2.9597 2.9359 1.3464 23553 2024-05-08 02:16:05,738 INFO [main.py:798]
{rank 0/64} MD step = 60000 step time: 00:00:00.370420 Performance: 35.981 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 02:16:16,932 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 139.34 5552.2 15271 -9719.1 -9719.1 2.9657 2.9408 1.3486 23631 2024-05-08 02:16:54,754 INFO [main.py:798]
{rank 0/64} MD step = 60100 step time: 00:00:00.358566 Performance: 35.980 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 02:17:17,075 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 139.22 5622.6 15258 -9635.9 -9635.9 2.971 2.946 1.3502 23639 2024-05-08 02:17:54,707 INFO [main.py:798]
{rank 0/64} MD step = 60200 step time: 00:00:00.371160 Performance: 35.965 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 02:18:03,598 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 137.67 5486.4 15089 -9602.8 -9602.8 2.9744 2.9491 1.3519 23665 2024-05-08 02:18:42,159 INFO [main.py:798]
{rank 0/64} MD step = 60300 step time: 00:00:00.348467 Performance: 35.966 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 02:18:52,550 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 142.46 5904.8 15613 -9708.5 -9708.5 2.9784 2.9538 1.3547 23717 2024-05-08 02:19:29,209 INFO [main.py:798]
{rank 0/64} MD step = 60400 step time: 00:00:00.353694 Performance: 35.967 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 02:19:47,003 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 141.11 5867.7 15465 -9597.7 -9597.7 2.9846 2.9586 1.3564 23795 2024-05-08 02:20:25,289 INFO [main.py:798]
{rank 0/64} MD step = 60500 step time: 00:00:00.392970 Performance: 35.957 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 02:20:34,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60500 12100 141.06 5768.8 15461 -9691.8 -9691.8 2.9888 2.9632 1.3608 23810 2024-05-08 02:21:14,232 INFO [main.py:798]
{rank 0/64} MD step = 60600 step time: 00:00:00.382254 Performance: 35.956 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 02:21:25,347 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 139.7 5697.8 15311 -9613.1 -9613.1 2.9935 2.9678 1.362 23834 2024-05-08 02:22:02,952 INFO [main.py:798]
{rank 0/64} MD step = 60700 step time: 00:00:00.383015 Performance: 35.955 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 02:22:13,645 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 140.31 5631.9 15379 -9746.7 -9746.7 2.997 2.9722 1.3628 23875 2024-05-08 02:22:51,264 INFO [main.py:798]
{rank 0/64} MD step = 60800 step time: 00:00:00.360381 Performance: 35.955 ns/day 0.668 hours/ns 2.081 steps/s 2024-05-08 02:23:03,241 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 141.05 5718.1 15459 -9741.2 -9741.2 3.0029 2.9774 1.3666 23913 2024-05-08 02:23:41,872 INFO [main.py:798]
{rank 0/64} MD step = 60900 step time: 00:00:00.355972 Performance: 35.952 ns/day 0.668 hours/ns 2.081 steps/s 2024-05-08 02:23:57,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60900 12180 137.26 5316.8 15043 -9726.6 -9726.6 3.0068 2.9834 1.3688 23950 2024-05-08 02:24:34,189 INFO [main.py:798]
{rank 0/64} MD step = 61000 step time: 00:00:00.380594 Performance: 35.947 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 02:24:43,274 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 141.6 5814.1 15520 -9705.7 -9705.7 3.0108 2.9866 1.3692 23985 2024-05-08 02:25:21,550 INFO [main.py:798]
{rank 0/64} MD step = 61100 step time: 00:00:00.382624 Performance: 35.948 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 02:25:31,444 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61100 12220 139.88 5730.8 15331 -9599.7 -9599.7 3.0167 2.9914 1.3726 24008 2024-05-08 02:26:10,181 INFO [main.py:798]
{rank 0/64} MD step = 61200 step time: 00:00:00.392113 Performance: 35.947 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 02:26:26,608 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 138.92 5498.1 15226 -9727.6 -9727.6 3.0233 2.9935 1.3732 24073 2024-05-08 02:27:05,693 INFO [main.py:798]
{rank 0/64} MD step = 61300 step time: 00:00:00.405900 Performance: 35.938 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 02:27:15,193 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 140.88 5746.3 15440 -9694 -9694 3.0295 2.9981 1.3752 24074 2024-05-08 02:27:53,059 INFO [main.py:798]
{rank 0/64} MD step = 61400 step time: 00:00:00.372740 Performance: 35.939 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 02:27:59,997 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 142.75 5897.6 15645 -9747.6 -9747.6 3.0346 3.0038 1.3774 24119 2024-05-08 02:28:39,871 INFO [main.py:798]
{rank 0/64} MD step = 61500 step time: 00:00:00.404336 Performance: 35.940 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 02:28:49,371 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 138.14 5438.2 15141 -9702.4 -9702.4 3.0369 3.009 1.3768 24139 2024-05-08 02:29:27,708 INFO [main.py:798]
{rank 0/64} MD step = 61600 step time: 00:00:00.382150 Performance: 35.941 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 02:29:37,759 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 142.12 5849.2 15576 -9726.8 -9726.8 3.0437 3.0123 1.378 24185 2024-05-08 02:30:15,829 INFO [main.py:798]
{rank 0/64} MD step = 61700 step time: 00:00:00.405521 Performance: 35.940 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 02:30:34,779 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 140.73 5864.1 15424 -9560.3 -9560.3 3.047 3.018 1.3789 24220 2024-05-08 02:31:10,691 INFO [main.py:798]
{rank 0/64} MD step = 61800 step time: 00:00:00.381164 Performance: 35.932 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 02:31:22,639 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 139.72 5608.9 15314 -9704.9 -9704.9 3.0514 3.0228 1.3807 24269 2024-05-08 02:32:01,487 INFO [main.py:798]
{rank 0/64} MD step = 61900 step time: 00:00:00.349612 Performance: 35.929 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 02:32:13,768 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 139.93 5682.7 15336 -9653.4 -9653.4 3.0583 3.0277 1.3819 24313 2024-05-08 02:32:49,973 INFO [main.py:798]
{rank 0/64} MD step = 62000 step time: 00:00:00.364225 Performance: 35.929 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 02:33:00,896 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62000 12400 140.7 5788.9 15421 -9631.7 -9631.7 3.0636 3.0322 1.3834 24355 2024-05-08 02:33:40,555 INFO [main.py:798]
{rank 0/64} MD step = 62100 step time: 00:00:00.412073 Performance: 35.926 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 02:33:57,670 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 139.65 5620.4 15306 -9686 -9686 3.0699 3.0368 1.3858 24416 2024-05-08 02:34:37,995 INFO [main.py:798]
{rank 0/64} MD step = 62200 step time: 00:00:00.435409 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 02:34:48,374 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 138.56 5460.6 15187 -9726.2 -9726.2 3.0731 3.041 1.3894 24456 2024-05-08 02:35:25,130 INFO [main.py:798]
{rank 0/64} MD step = 62300 step time: 00:00:00.403943 Performance: 35.916 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 02:35:32,831 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 142.59 5899.4 15628 -9728.8 -9728.8 3.0798 3.0474 1.3907 24458 2024-05-08 02:36:12,651 INFO [main.py:798]
{rank 0/64} MD step = 62400 step time: 00:00:00.400432 Performance: 35.916 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 02:36:27,818 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 139.88 5642.2 15331 -9688.4 -9688.4 3.0834 3.0516 1.3927 24490 2024-05-08 02:37:04,176 INFO [main.py:798]
{rank 0/64} MD step = 62500 step time: 00:00:00.381371 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 02:37:14,200 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 141.99 5948 15562 -9614.2 -9614.2 3.0866 3.057 1.3947 24545 2024-05-08 02:37:53,309 INFO [main.py:798]
{rank 0/64} MD step = 62600 step time: 00:00:00.412934 Performance: 35.911 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 02:38:08,504 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 139.91 5735.9 15335 -9598.9 -9598.9 3.0929 3.0618 1.3996 24577 2024-05-08 02:38:44,628 INFO [main.py:798]
{rank 0/64} MD step = 62700 step time: 00:00:00.366986 Performance: 35.907 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 02:38:54,051 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 140.59 5772.7 15409 -9636.1 -9636.1 3.0963 3.0671 1.4016 24635 2024-05-08 02:39:31,777 INFO [main.py:798]
{rank 0/64} MD step = 62800 step time: 00:00:00.420865 Performance: 35.908 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 02:39:42,079 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 141.08 5799.9 15462 -9662.2 -9662.2 3.1008 3.0718 1.4061 24658 2024-05-08 02:40:23,807 INFO [main.py:798]
{rank 0/64} MD step = 62900 step time: 00:00:00.399019 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 02:40:36,609 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 142.24 5788.1 15590 -9802 -9802 3.1056 3.0774 1.4086 24672 2024-05-08 02:41:13,868 INFO [main.py:798]
{rank 0/64} MD step = 63000 step time: 00:00:00.357878 Performance: 35.901 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 02:41:34,560 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 139.68 5625.5 15310 -9684.1 -9684.1 3.1109 3.0823 1.4116 24734 2024-05-08 02:42:11,865 INFO [main.py:798]
{rank 0/64} MD step = 63100 step time: 00:00:00.336905 Performance: 35.890 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 02:42:25,229 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 140.14 5612.1 15360 -9747.9 -9747.9 3.1161 3.0865 1.4149 24736 2024-05-08 02:43:02,846 INFO [main.py:798]
{rank 0/64} MD step = 63200 step time: 00:00:00.367634 Performance: 35.886 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 02:43:15,427 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 139.9 5672.4 15333 -9660.4 -9660.4 3.1221 3.0935 1.416 24785 2024-05-08 02:43:51,860 INFO [main.py:798]
{rank 0/64} MD step = 63300 step time: 00:00:00.413178 Performance: 35.885 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 02:44:04,162 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 141.04 5657.2 15458 -9800.7 -9800.7 3.1279 3.0977 1.4183 24815 2024-05-08 02:44:41,864 INFO [main.py:798]
{rank 0/64} MD step = 63400 step time: 00:00:00.380556 Performance: 35.883 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 02:44:53,503 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 141.57 5885.7 15516 -9630.2 -9630.2 3.1332 3.1023 1.422 24839 2024-05-08 02:45:30,503 INFO [main.py:798]
{rank 0/64} MD step = 63500 step time: 00:00:00.412987 Performance: 35.883 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 02:45:46,300 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 138.12 5271.7 15139 -9866.9 -9866.9 3.1391 3.1078 1.4249 24862 2024-05-08 02:46:23,760 INFO [main.py:798]
{rank 0/64} MD step = 63600 step time: 00:00:00.390056 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 02:46:35,013 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 141.59 5731.8 15519 -9786.9 -9786.9 3.1436 3.1127 1.4285 24907 2024-05-08 02:47:12,876 INFO [main.py:798]
{rank 0/64} MD step = 63700 step time: 00:00:00.384922 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 02:47:22,513 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 141.65 5930.3 15525 -9595 -9595 3.1497 3.1162 1.4305 24938 2024-05-08 02:47:59,717 INFO [main.py:798]
{rank 0/64} MD step = 63800 step time: 00:00:00.362320 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 02:48:09,539 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 139.82 5617.1 15324 -9706.8 -9706.8 3.1518 3.1215 1.4322 24973 2024-05-08 02:48:53,244 INFO [main.py:798]
{rank 0/64} MD step = 63900 step time: 00:00:00.362510 Performance: 35.871 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 02:49:03,259 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 141.46 5757.8 15504 -9746 -9746 3.1559 3.1254 1.4357 24989 2024-05-08 02:49:40,483 INFO [main.py:798]
{rank 0/64} MD step = 64000 step time: 00:00:00.373717 Performance: 35.872 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 02:49:49,544 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 139.85 5647.9 15328 -9679.6 -9679.6 3.1625 3.1297 1.4375 25035 2024-05-08 02:50:27,143 INFO [main.py:798]
{rank 0/64} MD step = 64100 step time: 00:00:00.380668 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 02:50:34,371 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 138.34 5390.9 15162 -9771.2 -9771.2 3.167 3.1352 1.4391 25047 2024-05-08 02:51:12,175 INFO [main.py:798]
{rank 0/64} MD step = 64200 step time: 00:00:00.369295 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 02:51:21,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64200 12840 139.28 5599.7 15265 -9665.7 -9665.7 3.172 3.1401 1.4414 25074 2024-05-08 02:51:58,535 INFO [main.py:798]
{rank 0/64} MD step = 64300 step time: 00:00:00.390743 Performance: 35.879 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 02:52:04,300 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 139.37 5533 15275 -9742 -9742 3.1774 3.1466 1.4447 25107 2024-05-08 02:52:44,233 INFO [main.py:798]
{rank 0/64} MD step = 64400 step time: 00:00:00.370923 Performance: 35.882 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 02:52:51,989 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 140.97 5645.8 15451 -9805.2 -9805.2 3.1838 3.1504 1.4489 25150 2024-05-08 02:53:27,948 INFO [main.py:798]
{rank 0/64} MD step = 64500 step time: 00:00:00.329037 Performance: 35.887 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 02:53:44,717 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 140.48 5680.3 15397 -9716.5 -9716.5 3.1882 3.1531 1.4501 25199 2024-05-08 02:54:21,040 INFO [main.py:798]
{rank 0/64} MD step = 64600 step time: 00:00:00.375299 Performance: 35.882 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 02:54:35,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64600 12920 141.9 5911.7 15552 -9640.6 -9640.6 3.1929 3.1581 1.4519 25226 2024-05-08 02:55:12,251 INFO [main.py:798]
{rank 0/64} MD step = 64700 step time: 00:00:00.438015 Performance: 35.878 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 02:55:20,903 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 139.65 5646.4 15306 -9659.9 -9659.9 3.1985 3.1623 1.4563 25272 2024-05-08 02:55:57,731 INFO [main.py:798]
{rank 0/64} MD step = 64800 step time: 00:00:00.385351 Performance: 35.881 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 02:56:07,000 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 138.36 5445.4 15164 -9718.6 -9718.6 3.2044 3.1664 1.4567 25299 2024-05-08 02:56:44,828 INFO [main.py:798]
{rank 0/64} MD step = 64900 step time: 00:00:00.369683 Performance: 35.882 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 02:57:05,010 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 139.4 5438.5 15278 -9839.9 -9839.9 3.2122 3.1713 1.4579 25325 2024-05-08 02:57:42,383 INFO [main.py:798]
{rank 0/64} MD step = 65000 step time: 00:00:00.360083 Performance: 35.872 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 02:57:51,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65000 13000 138.51 5353.4 15181 -9827.3 -9827.3 3.2171 3.1787 1.4581 25379 2024-05-08 02:58:29,069 INFO [main.py:798]
{rank 0/64} MD step = 65100 step time: 00:00:00.388251 Performance: 35.873 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 02:58:36,390 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 140.37 5608.9 15385 -9776 -9776 3.222 3.1856 1.4614 25418 2024-05-08 02:59:13,263 INFO [main.py:798]
{rank 0/64} MD step = 65200 step time: 00:00:00.360832 Performance: 35.878 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 02:59:23,582 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65200 13040 138.11 5259.1 15137 -9877.8 -9877.8 3.227 3.1904 1.4632 25425 2024-05-08 03:00:04,144 INFO [main.py:798]
{rank 0/64} MD step = 65300 step time: 00:00:00.420679 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 03:00:13,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65300 13060 140.23 5734.5 15369 -9635 -9635 3.2317 3.1948 1.4647 25454 2024-05-08 03:00:51,566 INFO [main.py:798]
{rank 0/64} MD step = 65400 step time: 00:00:00.366851 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 03:01:04,307 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 142.27 5944.1 15593 -9648.9 -9648.9 3.2357 3.1994 1.4671 25496 2024-05-08 03:01:42,352 INFO [main.py:798]
{rank 0/64} MD step = 65500 step time: 00:00:00.396229 Performance: 35.873 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 03:01:58,012 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 138.58 5317.8 15189 -9871 -9871 3.2407 3.2051 1.4692 25525 2024-05-08 03:02:36,193 INFO [main.py:798]
{rank 0/64} MD step = 65600 step time: 00:00:00.389850 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 03:02:48,908 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 139.5 5535.5 15289 -9753.9 -9753.9 3.246 3.2097 1.4722 25549 2024-05-08 03:03:24,637 INFO [main.py:798]
{rank 0/64} MD step = 65700 step time: 00:00:00.365281 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 03:03:36,694 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 141.56 5871.1 15515 -9643.8 -9643.8 3.2526 3.2146 1.4736 25621 2024-05-08 03:04:15,034 INFO [main.py:798]
{rank 0/64} MD step = 65800 step time: 00:00:00.388813 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:04:28,448 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 139.16 5546.2 15252 -9705.9 -9705.9 3.2567 3.2198 1.477 25672 2024-05-08 03:05:06,859 INFO [main.py:798]
{rank 0/64} MD step = 65900 step time: 00:00:00.350127 Performance: 35.859 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:05:18,963 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 139.31 5564.3 15268 -9703.9 -9703.9 3.2608 3.2241 1.4784 25697 2024-05-08 03:05:57,127 INFO [main.py:798]
{rank 0/64} MD step = 66000 step time: 00:00:00.372198 Performance: 35.857 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:06:07,990 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 141.63 5825.3 15523 -9697.2 -9697.2 3.2671 3.2291 1.4796 25736 2024-05-08 03:06:47,663 INFO [main.py:798]
{rank 0/64} MD step = 66100 step time: 00:00:00.399116 Performance: 35.854 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:07:00,388 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 140.55 5658 15404 -9746.3 -9746.3 3.273 3.2327 1.4813 25787 2024-05-08 03:07:36,891 INFO [main.py:798]
{rank 0/64} MD step = 66200 step time: 00:00:00.409341 Performance: 35.853 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:07:48,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66200 13240 137.29 5349.8 15047 -9696.8 -9696.8 3.2816 3.2372 1.4849 25794 2024-05-08 03:08:26,709 INFO [main.py:798]
{rank 0/64} MD step = 66300 step time: 00:00:00.432539 Performance: 35.851 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:08:37,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66300 13260 140.49 5686.2 15397 -9711.1 -9711.1 3.2859 3.2423 1.4899 25843 2024-05-08 03:09:14,156 INFO [main.py:798]
{rank 0/64} MD step = 66400 step time: 00:00:00.403456 Performance: 35.852 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:09:27,425 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 142.15 5843.9 15580 -9736.4 -9736.4 3.2903 3.2473 1.4927 25869 2024-05-08 03:10:06,432 INFO [main.py:798]
{rank 0/64} MD step = 66500 step time: 00:00:00.397583 Performance: 35.848 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:10:15,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66500 13300 137.75 5347.7 15098 -9750 -9750 3.2943 3.2513 1.4945 25929 2024-05-08 03:10:54,877 INFO [main.py:798]
{rank 0/64} MD step = 66600 step time: 00:00:00.391613 Performance: 35.847 ns/day 0.670 hours/ns 2.075 steps/s 2024-05-08 03:11:12,403 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 138.47 5449.4 15177 -9727.4 -9727.4 3.2984 3.2577 1.4976 25944 2024-05-08 03:11:49,400 INFO [main.py:798]
{rank 0/64} MD step = 66700 step time: 00:00:00.398975 Performance: 35.840 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 03:11:58,219 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 139.56 5527.8 15296 -9768.4 -9768.4 3.3045 3.2619 1.4987 25987 2024-05-08 03:12:34,205 INFO [main.py:798]
{rank 0/64} MD step = 66800 step time: 00:00:00.385657 Performance: 35.844 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 03:12:42,519 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66800 13360 142.27 5907.7 15593 -9685.4 -9685.4 3.3078 3.2654 1.4992 26041 2024-05-08 03:13:20,908 INFO [main.py:798]
{rank 0/64} MD step = 66900 step time: 00:00:00.433416 Performance: 35.846 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 03:13:30,763 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 139.43 5526.9 15282 -9754.9 -9754.9 3.3144 3.2705 1.5014 26077 2024-05-08 03:14:07,928 INFO [main.py:798]
{rank 0/64} MD step = 67000 step time: 00:00:00.359920 Performance: 35.847 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 03:14:14,452 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 142.32 5866.2 15598 -9731.9 -9731.9 3.3209 3.2748 1.5037 26102 2024-05-08 03:14:53,400 INFO [main.py:798]
{rank 0/64} MD step = 67100 step time: 00:00:00.353707 Performance: 35.850 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:15:03,852 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 139.29 5657.8 15267 -9608.8 -9608.8 3.3258 3.2805 1.5048 26130 2024-05-08 03:15:42,112 INFO [main.py:798]
{rank 0/64} MD step = 67200 step time: 00:00:00.334294 Performance: 35.850 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:15:52,199 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 141.29 5759.5 15485 -9725.9 -9725.9 3.3305 3.285 1.508 26161 2024-05-08 03:16:28,831 INFO [main.py:798]
{rank 0/64} MD step = 67300 step time: 00:00:00.424232 Performance: 35.851 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:16:37,183 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 138.64 5460.8 15195 -9734.3 -9734.3 3.336 3.2905 1.5084 26192 2024-05-08 03:17:15,143 INFO [main.py:798]
{rank 0/64} MD step = 67400 step time: 00:00:00.351616 Performance: 35.853 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:17:23,587 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 138.08 5404.1 15134 -9729.5 -9729.5 3.3408 3.2951 1.5108 26206 2024-05-08 03:18:02,228 INFO [main.py:798]
{rank 0/64} MD step = 67500 step time: 00:00:00.423183 Performance: 35.855 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:18:17,477 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 140.99 5803.4 15453 -9649.7 -9649.7 3.3464 3.2998 1.5132 26279 2024-05-08 03:18:59,013 INFO [main.py:798]
{rank 0/64} MD step = 67600 step time: 00:00:00.385171 Performance: 35.845 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 03:19:08,098 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 136.99 5364 15014 -9649.7 -9649.7 3.3497 3.3041 1.5132 26300 2024-05-08 03:19:43,080 INFO [main.py:798]
{rank 0/64} MD step = 67700 step time: 00:00:00.351108 Performance: 35.850 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:19:54,190 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67700 13540 138.66 5530.4 15197 -9666.6 -9666.6 3.3534 3.3077 1.5161 26324 2024-05-08 03:20:31,603 INFO [main.py:798]
{rank 0/64} MD step = 67800 step time: 00:00:00.382337 Performance: 35.849 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:20:47,478 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 142.25 5816.3 15591 -9774.4 -9774.4 3.359 3.3121 1.5164 26376 2024-05-08 03:21:22,522 INFO [main.py:798]
{rank 0/64} MD step = 67900 step time: 00:00:00.337068 Performance: 35.846 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 03:21:36,548 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 140.29 5732.4 15376 -9643.8 -9643.8 3.3621 3.3161 1.5177 26405 2024-05-08 03:22:14,020 INFO [main.py:798]
{rank 0/64} MD step = 68000 step time: 00:00:00.332907 Performance: 35.843 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 03:22:20,724 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 139.17 5462.3 15254 -9791.2 -9791.2 3.3673 3.3198 1.5193 26424 2024-05-08 03:22:56,139 INFO [main.py:798]
{rank 0/64} MD step = 68100 step time: 00:00:00.365277 Performance: 35.849 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:23:03,267 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 137.77 5344.4 15099 -9755 -9755 3.3732 3.3265 1.5222 26484 2024-05-08 03:23:39,616 INFO [main.py:798]
{rank 0/64} MD step = 68200 step time: 00:00:00.354473 Performance: 35.855 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:23:49,872 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 140.16 5549.4 15362 -9812.4 -9812.4 3.3786 3.3307 1.5241 26546 2024-05-08 03:24:26,582 INFO [main.py:798]
{rank 0/64} MD step = 68300 step time: 00:00:00.399166 Performance: 35.856 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:24:33,349 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 140.77 5605 15429 -9823.6 -9823.6 3.3852 3.3358 1.5261 26584 2024-05-08 03:25:10,822 INFO [main.py:798]
{rank 0/64} MD step = 68400 step time: 00:00:00.371470 Performance: 35.860 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:25:19,199 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 140.56 5584.7 15405 -9820.7 -9820.7 3.3906 3.3397 1.5289 26600 2024-05-08 03:25:58,466 INFO [main.py:798]
{rank 0/64} MD step = 68500 step time: 00:00:00.368143 Performance: 35.861 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:26:06,505 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68500 13700 138.51 5426.2 15181 -9755 -9755 3.3951 3.3454 1.5308 26641 2024-05-08 03:26:43,075 INFO [main.py:798]
{rank 0/64} MD step = 68600 step time: 00:00:00.332159 Performance: 35.865 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:26:58,209 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 138.1 5467.4 15136 -9668.7 -9668.7 3.4007 3.3495 1.533 26690 2024-05-08 03:27:35,864 INFO [main.py:798]
{rank 0/64} MD step = 68700 step time: 00:00:00.370060 Performance: 35.860 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:27:46,736 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 139.76 5595 15318 -9723.4 -9723.4 3.407 3.3543 1.5343 26719 2024-05-08 03:28:24,959 INFO [main.py:798]
{rank 0/64} MD step = 68800 step time: 00:00:00.388599 Performance: 35.859 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:28:32,428 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 140.98 5712 15452 -9739.5 -9739.5 3.4116 3.3598 1.5367 26776 2024-05-08 03:29:09,885 INFO [main.py:798]
{rank 0/64} MD step = 68900 step time: 00:00:00.383946 Performance: 35.862 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:29:20,100 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 140.78 5563.9 15430 -9866 -9866 3.4157 3.3661 1.5386 26771 2024-05-08 03:29:57,550 INFO [main.py:798]
{rank 0/64} MD step = 69000 step time: 00:00:00.388300 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 03:30:04,212 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 140.66 5759.6 15416 -9656.7 -9656.7 3.4182 3.3705 1.5409 26840 2024-05-08 03:30:41,559 INFO [main.py:798]
{rank 0/64} MD step = 69100 step time: 00:00:00.357956 Performance: 35.867 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 03:30:50,799 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 139.29 5522.8 15266 -9743.7 -9743.7 3.4238 3.3778 1.5433 26869 2024-05-08 03:31:28,449 INFO [main.py:798]
{rank 0/64} MD step = 69200 step time: 00:00:00.365953 Performance: 35.869 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 03:31:36,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69200 13840 137.97 5495.2 15122 -9627 -9627 3.4271 3.3826 1.5458 26918 2024-05-08 03:32:15,548 INFO [main.py:798]
{rank 0/64} MD step = 69300 step time: 00:00:00.368972 Performance: 35.870 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 03:32:23,130 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 136.97 5406.5 15012 -9605.4 -9605.4 3.4293 3.3861 1.5481 26951 2024-05-08 03:33:00,228 INFO [main.py:798]
{rank 0/64} MD step = 69400 step time: 00:00:00.353957 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 03:33:07,411 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 141.56 5767.2 15515 -9747.5 -9747.5 3.4325 3.3915 1.549 26977 2024-05-08 03:33:46,538 INFO [main.py:798]
{rank 0/64} MD step = 69500 step time: 00:00:00.457827 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 03:33:54,188 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 139.98 5761 15342 -9580.9 -9580.9 3.4368 3.3981 1.5518 27001 2024-05-08 03:34:31,614 INFO [main.py:798]
{rank 0/64} MD step = 69600 step time: 00:00:00.379104 Performance: 35.879 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 03:34:38,176 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 138.88 5457.5 15221 -9763.8 -9763.8 3.4438 3.4062 1.5553 27058 2024-05-08 03:35:15,759 INFO [main.py:798]
{rank 0/64} MD step = 69700 step time: 00:00:00.390558 Performance: 35.883 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 03:35:23,107 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 139.23 5504.1 15260 -9756 -9756 3.4477 3.4124 1.5593 27076 2024-05-08 03:36:02,721 INFO [main.py:798]
{rank 0/64} MD step = 69800 step time: 00:00:00.357841 Performance: 35.884 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 03:36:09,210 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 141.15 5824.1 15470 -9646.3 -9646.3 3.4519 3.4155 1.5602 27140 2024-05-08 03:36:45,639 INFO [main.py:798]
{rank 0/64} MD step = 69900 step time: 00:00:00.390935 Performance: 35.890 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 03:36:52,956 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 140.18 5772.9 15364 -9591.1 -9591.1 3.4565 3.419 1.5631 27176 2024-05-08 03:37:31,171 INFO [main.py:798]
{rank 0/64} MD step = 70000 step time: 00:00:00.403962 Performance: 35.893 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 03:37:37,730 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 139.03 5535.4 15238 -9702.3 -9702.3 3.4612 3.4248 1.5659 27193 2024-05-08 03:38:15,625 INFO [main.py:798]
{rank 0/64} MD step = 70100 step time: 00:00:00.381101 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 03:38:21,123 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 139.05 5581.1 15240 -9659.1 -9659.1 3.4656 3.4297 1.5683 27187 2024-05-08 03:38:58,972 INFO [main.py:798]
{rank 0/64} MD step = 70200 step time: 00:00:00.347645 Performance: 35.902 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 03:39:07,854 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 139.59 5534.2 15300 -9765.5 -9765.5 3.4699 3.4335 1.5689 27232 2024-05-08 03:39:48,863 INFO [main.py:798]
{rank 0/64} MD step = 70300 step time: 00:00:00.382699 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-08 03:40:00,776 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 140.22 5645.3 15368 -9723 -9723 3.4746 3.4373 1.5698 27268 2024-05-08 03:40:36,264 INFO [main.py:798]
{rank 0/64} MD step = 70400 step time: 00:00:00.357024 Performance: 35.901 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-08 03:40:43,720 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 141.76 5871.9 15537 -9664.7 -9664.7 3.4793 3.4429 1.572 27334 2024-05-08 03:41:20,892 INFO [main.py:798]
{rank 0/64} MD step = 70500 step time: 00:00:00.381188 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 03:41:37,925 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 141.7 5892.3 15530 -9637.8 -9637.8 3.4851 3.4477 1.5729 27393 2024-05-08 03:42:16,390 INFO [main.py:798]
{rank 0/64} MD step = 70600 step time: 00:00:00.362882 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 03:42:25,028 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 139.13 5589.7 15249 -9659.2 -9659.2 3.4911 3.4531 1.5753 27420 2024-05-08 03:43:02,301 INFO [main.py:798]
{rank 0/64} MD step = 70700 step time: 00:00:00.409958 Performance: 35.899 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 03:43:12,227 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 140.62 5633.9 15413 -9778.7 -9778.7 3.4987 3.4592 1.5785 27451 2024-05-08 03:43:51,673 INFO [main.py:798]
{rank 0/64} MD step = 70800 step time: 00:00:00.423393 Performance: 35.898 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 03:43:58,558 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 143.3 6050.7 15706 -9654.9 -9654.9 3.502 3.4643 1.582 27474 2024-05-08 03:44:34,595 INFO [main.py:798]
{rank 0/64} MD step = 70900 step time: 00:00:00.371201 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 03:44:43,315 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 141.07 5872.1 15461 -9589.3 -9589.3 3.5061 3.4689 1.5827 27556 2024-05-08 03:45:20,568 INFO [main.py:798]
{rank 0/64} MD step = 71000 step time: 00:00:00.388455 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 03:45:28,194 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 141.6 5802.2 15519 -9716.9 -9716.9 3.5116 3.4743 1.5862 27575 2024-05-08 03:46:07,304 INFO [main.py:798]
{rank 0/64} MD step = 71100 step time: 00:00:00.390801 Performance: 35.907 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 03:46:12,515 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 140.07 5649 15351 -9702.4 -9702.4 3.5171 3.479 1.5894 27614 2024-05-08 03:46:51,154 INFO [main.py:798]
{rank 0/64} MD step = 71200 step time: 00:00:00.379505 Performance: 35.911 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 03:47:00,754 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 138.98 5582 15232 -9650.2 -9650.2 3.523 3.4846 1.5916 27630 2024-05-08 03:47:37,777 INFO [main.py:798]
{rank 0/64} MD step = 71300 step time: 00:00:00.379565 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 03:47:42,828 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 138.57 5566.7 15188 -9621.2 -9621.2 3.5295 3.4905 1.5925 27664 2024-05-08 03:48:22,166 INFO [main.py:798]
{rank 0/64} MD step = 71400 step time: 00:00:00.356804 Performance: 35.917 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 03:48:32,082 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 139.99 5720.1 15343 -9622.8 -9622.8 3.5341 3.4945 1.5952 27727 2024-05-08 03:49:07,946 INFO [main.py:798]
{rank 0/64} MD step = 71500 step time: 00:00:00.352315 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 03:49:19,324 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 138.35 5434.1 15163 -9728.9 -9728.9 3.5374 3.4994 1.5954 27744 2024-05-08 03:49:58,994 INFO [main.py:798]
{rank 0/64} MD step = 71600 step time: 00:00:00.385184 Performance: 35.916 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 03:50:06,167 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 141.74 5832 15534 -9702.4 -9702.4 3.5443 3.5049 1.5976 27796 2024-05-08 03:50:42,883 INFO [main.py:798]
{rank 0/64} MD step = 71700 step time: 00:00:00.363879 Performance: 35.921 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 03:50:50,524 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 142.31 5913.6 15597 -9683.3 -9683.3 3.5479 3.5118 1.5979 27841 2024-05-08 03:51:29,294 INFO [main.py:798]
{rank 0/64} MD step = 71800 step time: 00:00:00.387655 Performance: 35.922 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 03:51:37,854 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 141.13 5778.6 15468 -9689.7 -9689.7 3.5543 3.5165 1.602 27879 2024-05-08 03:52:14,700 INFO [main.py:798]
{rank 0/64} MD step = 71900 step time: 00:00:00.409096 Performance: 35.925 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 03:52:22,577 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 141 5644.5 15454 -9809.5 -9809.5 3.5567 3.5212 1.6064 27907 2024-05-08 03:53:00,712 INFO [main.py:798]
{rank 0/64} MD step = 72000 step time: 00:00:00.346839 Performance: 35.927 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 03:53:09,935 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 140.25 5735.6 15371 -9635.8 -9635.8 3.5603 3.5271 1.61 27969 2024-05-08 03:53:49,220 INFO [main.py:798]
{rank 0/64} MD step = 72100 step time: 00:00:00.371380 Performance: 35.927 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 03:53:56,434 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 141.08 5759.7 15463 -9703.3 -9703.3 3.5662 3.5326 1.6132 27983 2024-05-08 03:54:33,799 INFO [main.py:798]
{rank 0/64} MD step = 72200 step time: 00:00:00.374111 Performance: 35.931 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 03:54:41,847 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 140.11 5674.7 15356 -9681.8 -9681.8 3.5735 3.5378 1.6164 28025 2024-05-08 03:55:20,426 INFO [main.py:798]
{rank 0/64} MD step = 72300 step time: 00:00:00.424663 Performance: 35.932 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 03:55:29,117 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 141.12 5788.3 15467 -9678.2 -9678.2 3.5788 3.5418 1.6201 28055 2024-05-08 03:56:09,333 INFO [main.py:798]
{rank 0/64} MD step = 72400 step time: 00:00:00.369623 Performance: 35.931 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 03:56:15,003 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 138.46 5470.2 15175 -9705 -9705 3.5851 3.5459 1.6252 28107 2024-05-08 03:56:51,864 INFO [main.py:798]
{rank 0/64} MD step = 72500 step time: 00:00:00.385178 Performance: 35.937 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 03:56:58,729 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 139.2 5645.6 15256 -9610.5 -9610.5 3.5889 3.5517 1.6278 28164 2024-05-08 03:57:34,984 INFO [main.py:798]
{rank 0/64} MD step = 72600 step time: 00:00:00.359282 Performance: 35.942 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 03:57:43,054 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 140.5 5631.1 15399 -9768.3 -9768.3 3.5944 3.5553 1.632 28184 2024-05-08 03:58:20,599 INFO [main.py:798]
{rank 0/64} MD step = 72700 step time: 00:00:00.404318 Performance: 35.945 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 03:58:27,968 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 139.49 5637.5 15288 -9650.5 -9650.5 3.6 3.5592 1.6341 28222 2024-05-08 03:59:07,970 INFO [main.py:798]
{rank 0/64} MD step = 72800 step time: 00:00:00.379820 Performance: 35.945 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 03:59:17,712 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 138.28 5408.8 15155 -9746.5 -9746.5 3.6046 3.5624 1.635 28227 2024-05-08 03:59:55,179 INFO [main.py:798]
{rank 0/64} MD step = 72900 step time: 00:00:00.368455 Performance: 35.946 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 04:00:03,424 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 139.81 5622.1 15323 -9701.2 -9701.2 3.609 3.5681 1.6367 28290 2024-05-08 04:00:40,719 INFO [main.py:798]
{rank 0/64} MD step = 73000 step time: 00:00:00.352934 Performance: 35.949 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 04:00:48,379 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 141.29 5747.3 15486 -9738.6 -9738.6 3.6161 3.5747 1.6385 28333 2024-05-08 04:01:28,175 INFO [main.py:798]
{rank 0/64} MD step = 73100 step time: 00:00:00.401249 Performance: 35.949 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 04:01:35,041 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 139.94 5638.7 15337 -9698.6 -9698.6 3.6194 3.5806 1.6404 28376 2024-05-08 04:02:11,674 INFO [main.py:798]
{rank 0/64} MD step = 73200 step time: 00:00:00.376022 Performance: 35.954 ns/day 0.668 hours/ns 2.081 steps/s 2024-05-08 04:02:18,761 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 138.69 5549.9 15201 -9651.2 -9651.2 3.6256 3.5848 1.6428 28417 2024-05-08 04:02:55,324 INFO [main.py:798]
{rank 0/64} MD step = 73300 step time: 00:00:00.338202 Performance: 35.959 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:03:09,723 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 139.63 5689.5 15304 -9614.3 -9614.3 3.6305 3.5898 1.6463 28445 2024-05-08 04:03:47,777 INFO [main.py:798]
{rank 0/64} MD step = 73400 step time: 00:00:00.397374 Performance: 35.954 ns/day 0.668 hours/ns 2.081 steps/s 2024-05-08 04:03:56,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73400 14680 139.57 5602.7 15297 -9694.5 -9694.5 3.6351 3.5949 1.6494 28490 2024-05-08 04:04:34,587 INFO [main.py:798]
{rank 0/64} MD step = 73500 step time: 00:00:00.380042 Performance: 35.955 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:04:42,330 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 140.8 5667.2 15432 -9764.6 -9764.6 3.641 3.6012 1.6521 28518 2024-05-08 04:05:19,795 INFO [main.py:798]
{rank 0/64} MD step = 73600 step time: 00:00:00.401266 Performance: 35.958 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:05:25,785 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 140.66 5771.5 15416 -9644.6 -9644.6 3.6443 3.6071 1.6533 28553 2024-05-08 04:06:05,352 INFO [main.py:798]
{rank 0/64} MD step = 73700 step time: 00:00:00.373808 Performance: 35.961 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:06:12,758 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 138.5 5441.2 15180 -9739 -9739 3.6487 3.6135 1.6546 28596 2024-05-08 04:06:50,249 INFO [main.py:798]
{rank 0/64} MD step = 73800 step time: 00:00:00.418536 Performance: 35.964 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:06:58,260 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 141.32 5877.9 15489 -9610.7 -9610.7 3.6533 3.6198 1.6553 28646 2024-05-08 04:07:34,642 INFO [main.py:798]
{rank 0/64} MD step = 73900 step time: 00:00:00.383780 Performance: 35.968 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:07:40,809 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 141.29 5711.3 15486 -9774.4 -9774.4 3.6583 3.6249 1.6573 28683 2024-05-08 04:08:21,305 INFO [main.py:798]
{rank 0/64} MD step = 74000 step time: 00:00:00.358752 Performance: 35.969 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 04:08:28,582 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 141.11 5815.7 15466 -9650 -9650 3.6627 3.6306 1.6588 28686 2024-05-08 04:09:06,804 INFO [main.py:798]
{rank 0/64} MD step = 74100 step time: 00:00:00.397326 Performance: 35.972 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 04:09:14,680 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 140.11 5827.3 15357 -9529.2 -9529.2 3.6669 3.6367 1.6589 28749 2024-05-08 04:09:52,393 INFO [main.py:798]
{rank 0/64} MD step = 74200 step time: 00:00:00.368416 Performance: 35.974 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 04:09:59,220 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 139.07 5421.5 15242 -9820.5 -9820.5 3.6724 3.6417 1.659 28776 2024-05-08 04:10:39,217 INFO [main.py:798]
{rank 0/64} MD step = 74300 step time: 00:00:00.370622 Performance: 35.975 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 04:10:45,311 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 140.54 5736.3 15403 -9666.6 -9666.6 3.6764 3.6472 1.6616 28815 2024-05-08 04:11:22,933 INFO [main.py:798]
{rank 0/64} MD step = 74400 step time: 00:00:00.374117 Performance: 35.980 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 04:11:29,068 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 140.1 5589.6 15355 -9765.9 -9765.9 3.6811 3.6532 1.6651 28847 2024-05-08 04:12:07,828 INFO [main.py:798]
{rank 0/64} MD step = 74500 step time: 00:00:00.397759 Performance: 35.983 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 04:12:15,467 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 139 5495.1 15234 -9739.1 -9739.1 3.6863 3.6588 1.6651 28859 2024-05-08 04:12:51,969 INFO [main.py:798]
{rank 0/64} MD step = 74600 step time: 00:00:00.402937 Performance: 35.987 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:13:04,483 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 139.02 5493.2 15237 -9743.5 -9743.5 3.6919 3.6639 1.6676 28931 2024-05-08 04:13:44,444 INFO [main.py:798]
{rank 0/64} MD step = 74700 step time: 00:00:00.381845 Performance: 35.982 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 04:13:57,552 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 138.92 5558.8 15226 -9667.5 -9667.5 3.6967 3.6696 1.6713 28963 2024-05-08 04:14:36,021 INFO [main.py:798]
{rank 0/64} MD step = 74800 step time: 00:00:00.411216 Performance: 35.979 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 04:14:43,139 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 140.07 5729.2 15352 -9623 -9623 3.7025 3.6762 1.6734 29035 2024-05-08 04:15:21,831 INFO [main.py:798]
{rank 0/64} MD step = 74900 step time: 00:00:00.381516 Performance: 35.981 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 04:15:29,713 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 141.24 5868.2 15480 -9612.1 -9612.1 3.709 3.6827 1.6764 29055 2024-05-08 04:16:07,784 INFO [main.py:798]
{rank 0/64} MD step = 75000 step time: 00:00:00.381847 Performance: 35.983 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 04:16:16,411 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 139.87 5596 15330 -9733.6 -9733.6 3.7138 3.688 1.6789 29090 2024-05-08 04:16:54,841 INFO [main.py:798]
{rank 0/64} MD step = 75100 step time: 00:00:00.359059 Performance: 35.984 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 04:17:02,820 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 139.22 5575.9 15259 -9682.9 -9682.9 3.7181 3.6925 1.6806 29146 2024-05-08 04:17:41,759 INFO [main.py:798]
{rank 0/64} MD step = 75200 step time: 00:00:00.405105 Performance: 35.985 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 04:17:49,080 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 139.24 5552.9 15261 -9707.6 -9707.6 3.7225 3.698 1.682 29171 2024-05-08 04:18:28,858 INFO [main.py:798]
{rank 0/64} MD step = 75300 step time: 00:00:00.373751 Performance: 35.986 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:18:34,808 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 142.2 5882.8 15586 -9703 -9703 3.7268 3.7014 1.6836 29195 2024-05-08 04:19:14,434 INFO [main.py:798]
{rank 0/64} MD step = 75400 step time: 00:00:00.399658 Performance: 35.988 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:19:24,445 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 139.01 5458.4 15236 -9777.7 -9777.7 3.7318 3.7067 1.6884 29204 2024-05-08 04:20:01,401 INFO [main.py:798]
{rank 0/64} MD step = 75500 step time: 00:00:00.359178 Performance: 35.989 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:20:16,664 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 140.49 5578.5 15398 -9819.9 -9819.9 3.7357 3.7116 1.6906 29243 2024-05-08 04:20:53,436 INFO [main.py:798]
{rank 0/64} MD step = 75600 step time: 00:00:00.395675 Performance: 35.985 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 04:21:03,836 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 141.39 5743 15496 -9753.4 -9753.4 3.7398 3.7178 1.6928 29281 2024-05-08 04:21:40,721 INFO [main.py:798]
{rank 0/64} MD step = 75700 step time: 00:00:00.362859 Performance: 35.986 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:21:50,139 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 141.59 5956.9 15519 -9561.6 -9561.6 3.7453 3.7237 1.6954 29325 2024-05-08 04:22:29,475 INFO [main.py:798]
{rank 0/64} MD step = 75800 step time: 00:00:00.340880 Performance: 35.985 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 04:22:39,086 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 139.55 5702 15295 -9593.2 -9593.2 3.7518 3.7276 1.6989 29352 2024-05-08 04:23:16,779 INFO [main.py:798]
{rank 0/64} MD step = 75900 step time: 00:00:00.351742 Performance: 35.986 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:23:26,384 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 138.57 5484.5 15188 -9703.1 -9703.1 3.7558 3.7322 1.7014 29387 2024-05-08 04:24:03,296 INFO [main.py:798]
{rank 0/64} MD step = 76000 step time: 00:00:00.441586 Performance: 35.988 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:24:13,984 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 139.84 5733.4 15327 -9593.2 -9593.2 3.7602 3.738 1.7042 29433 2024-05-08 04:24:52,361 INFO [main.py:798]
{rank 0/64} MD step = 76100 step time: 00:00:00.393774 Performance: 35.987 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:24:59,502 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 139.38 5596.7 15276 -9679.5 -9679.5 3.7661 3.7422 1.7077 29476 2024-05-08 04:25:39,029 INFO [main.py:798]
{rank 0/64} MD step = 76200 step time: 00:00:00.373611 Performance: 35.988 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:25:49,349 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 140.29 5517.6 15376 -9858.5 -9858.5 3.7706 3.747 1.7083 29522 2024-05-08 04:26:26,464 INFO [main.py:798]
{rank 0/64} MD step = 76300 step time: 00:00:00.362305 Performance: 35.989 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:26:35,817 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 138.82 5433.3 15215 -9781.4 -9781.4 3.7742 3.7517 1.7107 29550 2024-05-08 04:27:14,861 INFO [main.py:798]
{rank 0/64} MD step = 76400 step time: 00:00:00.340516 Performance: 35.988 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:27:22,838 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 139.94 5582.4 15337 -9754.8 -9754.8 3.7804 3.7582 1.7142 29602 2024-05-08 04:28:01,194 INFO [main.py:798]
{rank 0/64} MD step = 76500 step time: 00:00:00.363048 Performance: 35.990 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:28:08,600 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 139.73 5667.2 15314 -9647.1 -9647.1 3.786 3.766 1.7169 29632 2024-05-08 04:28:50,960 INFO [main.py:798]
{rank 0/64} MD step = 76600 step time: 00:00:00.389750 Performance: 35.988 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:28:59,320 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 140.12 5796.9 15358 -9560.8 -9560.8 3.7897 3.7691 1.7197 29648 2024-05-08 04:29:37,046 INFO [main.py:798]
{rank 0/64} MD step = 76700 step time: 00:00:00.359945 Performance: 35.990 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:29:43,142 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 139.27 5541.5 15264 -9722.7 -9722.7 3.7947 3.7733 1.7227 29693 2024-05-08 04:30:23,052 INFO [main.py:798]
{rank 0/64} MD step = 76800 step time: 00:00:00.385757 Performance: 35.992 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:30:32,181 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 137.34 5380 15053 -9672.9 -9672.9 3.7991 3.7793 1.7262 29739 2024-05-08 04:31:09,725 INFO [main.py:798]
{rank 0/64} MD step = 76900 step time: 00:00:00.363400 Performance: 35.993 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:31:17,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76900 15380 139.76 5629.6 15317 -9687.9 -9687.9 3.8031 3.7837 1.7296 29788 2024-05-08 04:31:56,741 INFO [main.py:798]
{rank 0/64} MD step = 77000 step time: 00:00:00.358686 Performance: 35.994 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:32:05,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77000 15400 139.63 5518 15303 -9785.3 -9785.3 3.8073 3.7875 1.7324 29823 2024-05-08 04:32:44,209 INFO [main.py:798]
{rank 0/64} MD step = 77100 step time: 00:00:00.410676 Performance: 35.995 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:32:54,008 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 140.18 5572 15364 -9792.4 -9792.4 3.8137 3.7915 1.7365 29834 2024-05-08 04:33:32,317 INFO [main.py:798]
{rank 0/64} MD step = 77200 step time: 00:00:00.410045 Performance: 35.995 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:33:41,971 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 140.86 5650.6 15438 -9787.5 -9787.5 3.8182 3.7984 1.7392 29876 2024-05-08 04:34:22,561 INFO [main.py:798]
{rank 0/64} MD step = 77300 step time: 00:00:00.413729 Performance: 35.992 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:34:29,588 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 140.74 5710.8 15425 -9714.4 -9714.4 3.8237 3.8024 1.7407 29919 2024-05-08 04:35:06,695 INFO [main.py:798]
{rank 0/64} MD step = 77400 step time: 00:00:00.393558 Performance: 35.996 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:35:21,242 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 139.18 5537.7 15254 -9716.4 -9716.4 3.8299 3.8058 1.7423 29944 2024-05-08 04:35:57,361 INFO [main.py:798]
{rank 0/64} MD step = 77500 step time: 00:00:00.396853 Performance: 35.994 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 04:36:33,455 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 139.53 5522.1 15292 -9770.3 -9770.3 3.8348 3.8115 1.7438 29987 2024-05-08 04:37:14,408 INFO [main.py:798]
{rank 0/64} MD step = 77600 step time: 00:00:00.359000 Performance: 35.966 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:37:23,706 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 141.5 5895.2 15508 -9613.3 -9613.3 3.8391 3.8153 1.748 30026 2024-05-08 04:38:01,882 INFO [main.py:798]
{rank 0/64} MD step = 77700 step time: 00:00:00.389767 Performance: 35.966 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:38:10,699 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77700 15540 140.48 5732.7 15397 -9664.1 -9664.1 3.8432 3.8198 1.7504 30055 2024-05-08 04:38:49,537 INFO [main.py:798]
{rank 0/64} MD step = 77800 step time: 00:00:00.349832 Performance: 35.967 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:39:03,192 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 140.7 5714.3 15421 -9706.3 -9706.3 3.848 3.8239 1.7519 30064 2024-05-08 04:39:41,717 INFO [main.py:798]
{rank 0/64} MD step = 77900 step time: 00:00:00.393393 Performance: 35.963 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:39:51,265 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 138.3 5496.5 15157 -9660.8 -9660.8 3.8522 3.8287 1.7525 30098 2024-05-08 04:40:27,648 INFO [main.py:798]
{rank 0/64} MD step = 78000 step time: 00:00:00.356661 Performance: 35.965 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:40:39,302 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 139.44 5690.6 15283 -9592.6 -9592.6 3.858 3.8336 1.7533 30136 2024-05-08 04:41:18,125 INFO [main.py:798]
{rank 0/64} MD step = 78100 step time: 00:00:00.378101 Performance: 35.962 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:41:34,314 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 139.34 5562 15272 -9709.8 -9709.8 3.8629 3.8387 1.7555 30143 2024-05-08 04:42:12,059 INFO [main.py:798]
{rank 0/64} MD step = 78200 step time: 00:00:00.376557 Performance: 35.957 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:42:19,404 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 141.18 5776.7 15474 -9697.1 -9697.1 3.8662 3.8421 1.7587 30173 2024-05-08 04:42:59,307 INFO [main.py:798]
{rank 0/64} MD step = 78300 step time: 00:00:00.372459 Performance: 35.957 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:43:07,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78300 15660 140.06 5555.8 15350 -9794.4 -9794.4 3.872 3.8475 1.7614 30224 2024-05-08 04:43:46,385 INFO [main.py:798]
{rank 0/64} MD step = 78400 step time: 00:00:00.373728 Performance: 35.958 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:43:50,713 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 141.59 5924.6 15518 -9593.8 -9593.8 3.8769 3.8529 1.7646 30267 2024-05-08 04:44:31,181 INFO [main.py:798]
{rank 0/64} MD step = 78500 step time: 00:00:00.368344 Performance: 35.961 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:44:41,751 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 138.28 5439.9 15156 -9715.8 -9715.8 3.8829 3.8586 1.7676 30276 2024-05-08 04:45:17,435 INFO [main.py:798]
{rank 0/64} MD step = 78600 step time: 00:00:00.378045 Performance: 35.963 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:45:27,207 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 139.86 5588.1 15328 -9740.3 -9740.3 3.8872 3.8662 1.7703 30322 2024-05-08 04:46:04,675 INFO [main.py:798]
{rank 0/64} MD step = 78700 step time: 00:00:00.423835 Performance: 35.964 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:46:16,268 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 140.43 5683.1 15392 -9708.5 -9708.5 3.8919 3.8722 1.7729 30384 2024-05-08 04:46:53,907 INFO [main.py:798]
{rank 0/64} MD step = 78800 step time: 00:00:00.414624 Performance: 35.963 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:47:00,938 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 140.42 5667.5 15390 -9722.7 -9722.7 3.8962 3.8761 1.7751 30364 2024-05-08 04:47:40,561 INFO [main.py:798]
{rank 0/64} MD step = 78900 step time: 00:00:00.386215 Performance: 35.964 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:47:51,174 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 138.73 5433.1 15205 -9771.9 -9771.9 3.9029 3.8798 1.7764 30435 2024-05-08 04:48:28,564 INFO [main.py:798]
{rank 0/64} MD step = 79000 step time: 00:00:00.362303 Performance: 35.964 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:48:36,004 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 138.5 5505.3 15179 -9674 -9674 3.9081 3.8847 1.7777 30441 2024-05-08 04:49:17,147 INFO [main.py:798]
{rank 0/64} MD step = 79100 step time: 00:00:00.406559 Performance: 35.964 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:49:28,343 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 140.11 5739.3 15356 -9616.4 -9616.4 3.914 3.8908 1.7797 30482 2024-05-08 04:50:06,214 INFO [main.py:798]
{rank 0/64} MD step = 79200 step time: 00:00:00.392993 Performance: 35.963 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:50:16,845 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 141.89 5983.9 15551 -9567 -9567 3.9189 3.8949 1.7826 30538 2024-05-08 04:50:54,399 INFO [main.py:798]
{rank 0/64} MD step = 79300 step time: 00:00:00.386468 Performance: 35.963 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:51:08,813 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 140.17 5774.7 15363 -9588.2 -9588.2 3.9236 3.8997 1.7848 30549 2024-05-08 04:51:46,920 INFO [main.py:798]
{rank 0/64} MD step = 79400 step time: 00:00:00.410653 Performance: 35.958 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:51:55,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79400 15880 139.56 5783.9 15295 -9511.6 -9511.6 3.929 3.9057 1.7856 30602 2024-05-08 04:52:33,391 INFO [main.py:798]
{rank 0/64} MD step = 79500 step time: 00:00:00.411016 Performance: 35.960 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:52:48,877 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 139.85 5664.8 15328 -9662.8 -9662.8 3.9324 3.9136 1.7908 30617 2024-05-08 04:53:29,639 INFO [main.py:798]
{rank 0/64} MD step = 79600 step time: 00:00:00.388610 Performance: 35.952 ns/day 0.668 hours/ns 2.081 steps/s 2024-05-08 04:53:37,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79600 15920 139.82 5611.9 15324 -9712.4 -9712.4 3.9377 3.9189 1.7943 30641 2024-05-08 04:54:16,168 INFO [main.py:798]
{rank 0/64} MD step = 79700 step time: 00:00:00.450016 Performance: 35.954 ns/day 0.668 hours/ns 2.081 steps/s 2024-05-08 04:54:22,395 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 138.67 5528.9 15199 -9670 -9670 3.9415 3.924 1.7945 30682 2024-05-08 04:55:01,651 INFO [main.py:798]
{rank 0/64} MD step = 79800 step time: 00:00:00.356585 Performance: 35.956 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:55:12,123 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 139.75 5737.9 15316 -9578.4 -9578.4 3.9464 3.9282 1.7975 30713 2024-05-08 04:55:49,601 INFO [main.py:798]
{rank 0/64} MD step = 79900 step time: 00:00:00.402743 Performance: 35.956 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:55:58,040 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 140.73 5796 15424 -9628.5 -9628.5 3.953 3.9331 1.7977 30784 2024-05-08 04:56:35,905 INFO [main.py:798]
{rank 0/64} MD step = 80000 step time: 00:00:00.390199 Performance: 35.958 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 04:57:00,706 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 138.69 5559.2 15201 -9641.9 -9641.9 3.9591 3.9367 1.7984 30795 2024-05-08 04:57:37,807 INFO [main.py:798]
{rank 0/64} MD step = 80100 step time: 00:00:00.409134 Performance: 35.945 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 04:57:47,311 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 139.17 5599.1 15253 -9653.8 -9653.8 3.9646 3.9405 1.8021 30852 2024-05-08 04:58:25,942 INFO [main.py:798]
{rank 0/64} MD step = 80200 step time: 00:00:00.369009 Performance: 35.945 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 04:58:36,081 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 139.87 5527 15330 -9802.9 -9802.9 3.9698 3.947 1.8049 30839 2024-05-08 04:59:12,886 INFO [main.py:798]
{rank 0/64} MD step = 80300 step time: 00:00:00.357599 Performance: 35.946 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 04:59:20,392 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 139.34 5639.2 15272 -9632.7 -9632.7 3.9748 3.9533 1.807 30858 2024-05-08 04:59:58,283 INFO [main.py:798]
{rank 0/64} MD step = 80400 step time: 00:00:00.375173 Performance: 35.948 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 05:00:07,022 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 138.54 5560.5 15185 -9624.1 -9624.1 3.9775 3.9585 1.8106 30925 2024-05-08 05:00:46,091 INFO [main.py:798]
{rank 0/64} MD step = 80500 step time: 00:00:00.381178 Performance: 35.949 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 05:00:54,463 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 140.98 5753.2 15452 -9698.3 -9698.3 3.982 3.9646 1.8102 30954 2024-05-08 05:01:33,785 INFO [main.py:798]
{rank 0/64} MD step = 80600 step time: 00:00:00.345682 Performance: 35.949 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 05:01:45,007 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 142.76 5936.9 15647 -9709.9 -9709.9 3.9869 3.9711 1.8138 30971 2024-05-08 05:02:22,526 INFO [main.py:798]
{rank 0/64} MD step = 80700 step time: 00:00:00.358457 Performance: 35.948 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 05:02:38,157 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 140.24 5792.7 15370 -9577.5 -9577.5 3.995 3.9753 1.8159 31028 2024-05-08 05:03:17,602 INFO [main.py:798]
{rank 0/64} MD step = 80800 step time: 00:00:00.394994 Performance: 35.942 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 05:03:28,396 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 137.8 5378.3 15103 -9725 -9725 3.9991 3.9811 1.8176 31075 2024-05-08 05:04:05,082 INFO [main.py:798]
{rank 0/64} MD step = 80900 step time: 00:00:00.357432 Performance: 35.942 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 05:04:19,792 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 139.99 5722.2 15343 -9620.5 -9620.5 4.0045 3.9873 1.82 31082 2024-05-08 05:04:57,268 INFO [main.py:798]
{rank 0/64} MD step = 81000 step time: 00:00:00.353281 Performance: 35.939 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 05:05:15,924 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 143.19 6024 15694 -9669.8 -9669.8 4.0089 3.9931 1.823 31117 2024-05-08 05:05:55,494 INFO [main.py:798]
{rank 0/64} MD step = 81100 step time: 00:00:00.373871 Performance: 35.929 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:06:04,040 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 139.5 5539.6 15290 -9750.3 -9750.3 4.0146 3.9959 1.8245 31182 2024-05-08 05:06:41,684 INFO [main.py:798]
{rank 0/64} MD step = 81200 step time: 00:00:00.374960 Performance: 35.931 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:06:50,454 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 140.32 5724.4 15379 -9654.5 -9654.5 4.02 4.0008 1.8266 31181 2024-05-08 05:07:29,048 INFO [main.py:798]
{rank 0/64} MD step = 81300 step time: 00:00:00.408809 Performance: 35.932 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:07:38,935 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 139.5 5638.9 15290 -9650.9 -9650.9 4.0245 4.0058 1.8301 31263 2024-05-08 05:08:15,086 INFO [main.py:798]
{rank 0/64} MD step = 81400 step time: 00:00:00.359931 Performance: 35.933 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:08:24,806 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 140.94 5805.9 15447 -9641.2 -9641.2 4.0309 4.0125 1.8323 31268 2024-05-08 05:09:02,988 INFO [main.py:798]
{rank 0/64} MD step = 81500 step time: 00:00:00.369360 Performance: 35.934 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:09:13,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81500 16300 140.05 5799.8 15349 -9549.6 -9549.6 4.0348 4.0168 1.834 31336 2024-05-08 05:09:51,729 INFO [main.py:798]
{rank 0/64} MD step = 81600 step time: 00:00:00.384249 Performance: 35.933 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:10:04,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81600 16320 140.21 5719.2 15367 -9647.7 -9647.7 4.0412 4.0211 1.835 31375 2024-05-08 05:10:42,518 INFO [main.py:798]
{rank 0/64} MD step = 81700 step time: 00:00:00.329948 Performance: 35.931 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:10:53,695 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 142.26 5882.2 15592 -9709.6 -9709.6 4.0452 4.0253 1.8378 31438 2024-05-08 05:11:30,678 INFO [main.py:798]
{rank 0/64} MD step = 81800 step time: 00:00:00.341099 Performance: 35.931 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:11:37,674 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 141.41 5890.6 15499 -9608.2 -9608.2 4.05 4.0311 1.841 31465 2024-05-08 05:12:15,849 INFO [main.py:798]
{rank 0/64} MD step = 81900 step time: 00:00:00.330930 Performance: 35.933 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:12:36,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81900 16380 139.17 5599.8 15253 -9653.2 -9653.2 4.0555 4.0353 1.8428 31503 2024-05-08 05:13:13,714 INFO [main.py:798]
{rank 0/64} MD step = 82000 step time: 00:00:00.367694 Performance: 35.924 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:13:22,933 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 138.37 5626.6 15166 -9538.9 -9538.9 4.0601 4.0402 1.8447 31520 2024-05-08 05:14:02,277 INFO [main.py:798]
{rank 0/64} MD step = 82100 step time: 00:00:00.396494 Performance: 35.924 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:14:11,545 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 138.75 5536.9 15207 -9669.8 -9669.8 4.0643 4.0459 1.8462 31565 2024-05-08 05:14:47,634 INFO [main.py:798]
{rank 0/64} MD step = 82200 step time: 00:00:00.365129 Performance: 35.926 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:15:07,496 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 139.19 5744.6 15255 -9510.3 -9510.3 4.071 4.0502 1.8489 31612 2024-05-08 05:15:49,094 INFO [main.py:798]
{rank 0/64} MD step = 82300 step time: 00:00:00.395020 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 05:15:56,274 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 139.87 5721.9 15330 -9608.3 -9608.3 4.0769 4.0544 1.8517 31613 2024-05-08 05:16:34,871 INFO [main.py:798]
{rank 0/64} MD step = 82400 step time: 00:00:00.363886 Performance: 35.916 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 05:16:44,467 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 139.74 5651.9 15316 -9664.1 -9664.1 4.0826 4.0599 1.8528 31651 2024-05-08 05:17:20,814 INFO [main.py:798]
{rank 0/64} MD step = 82500 step time: 00:00:00.343174 Performance: 35.918 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:17:26,779 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 140.76 5795.8 15427 -9631.2 -9631.2 4.087 4.0657 1.8554 31686 2024-05-08 05:18:05,440 INFO [main.py:798]
{rank 0/64} MD step = 82600 step time: 00:00:00.387152 Performance: 35.921 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:18:13,874 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 141.43 5729.6 15501 -9771.3 -9771.3 4.0928 4.0711 1.8564 31702 2024-05-08 05:18:51,161 INFO [main.py:798]
{rank 0/64} MD step = 82700 step time: 00:00:00.378106 Performance: 35.924 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:18:59,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82700 16540 140.37 5639.8 15385 -9745.5 -9745.5 4.0982 4.0769 1.8604 31728 2024-05-08 05:19:37,438 INFO [main.py:798]
{rank 0/64} MD step = 82800 step time: 00:00:00.406152 Performance: 35.925 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:19:47,965 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 140.29 5747.1 15376 -9628.5 -9628.5 4.1033 4.0815 1.8632 31737 2024-05-08 05:20:28,472 INFO [main.py:798]
{rank 0/64} MD step = 82900 step time: 00:00:00.379693 Performance: 35.923 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:20:37,408 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 141.37 5814.4 15495 -9680.1 -9680.1 4.1082 4.0873 1.8637 31777 2024-05-08 05:21:14,998 INFO [main.py:798]
{rank 0/64} MD step = 83000 step time: 00:00:00.387111 Performance: 35.924 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:21:23,834 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 139.85 5524.5 15328 -9803.6 -9803.6 4.1143 4.0903 1.8667 31821 2024-05-08 05:22:01,885 INFO [main.py:798]
{rank 0/64} MD step = 83100 step time: 00:00:00.370416 Performance: 35.925 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:22:13,072 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 140.63 5810.9 15413 -9602 -9602 4.1182 4.0968 1.8693 31871 2024-05-08 05:22:51,012 INFO [main.py:798]
{rank 0/64} MD step = 83200 step time: 00:00:00.389287 Performance: 35.924 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:22:59,709 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 139.68 5776.8 15309 -9532.4 -9532.4 4.1213 4.1008 1.8721 31895 2024-05-08 05:23:38,889 INFO [main.py:798]
{rank 0/64} MD step = 83300 step time: 00:00:00.365676 Performance: 35.924 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:23:49,055 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 141.02 5723.1 15456 -9733.2 -9733.2 4.1262 4.1053 1.8742 31919 2024-05-08 05:24:26,259 INFO [main.py:798]
{rank 0/64} MD step = 83400 step time: 00:00:00.374274 Performance: 35.925 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:24:32,822 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 139.5 5468.7 15289 -9820.6 -9820.6 4.1311 4.1085 1.8757 31954 2024-05-08 05:25:12,009 INFO [main.py:798]
{rank 0/64} MD step = 83500 step time: 00:00:00.397264 Performance: 35.927 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:25:19,909 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 141.9 5707.5 15552 -9845 -9845 4.1359 4.1117 1.8794 31985 2024-05-08 05:25:57,161 INFO [main.py:798]
{rank 0/64} MD step = 83600 step time: 00:00:00.343260 Performance: 35.930 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:26:02,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83600 16720 138.64 5483.2 15195 -9711.5 -9711.5 4.1419 4.1179 1.8825 32028 2024-05-08 05:26:42,529 INFO [main.py:798]
{rank 0/64} MD step = 83700 step time: 00:00:00.429445 Performance: 35.932 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:26:49,377 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 139.49 5605.2 15288 -9682.6 -9682.6 4.1477 4.1245 1.884 32065 2024-05-08 05:27:26,889 INFO [main.py:798]
{rank 0/64} MD step = 83800 step time: 00:00:00.364833 Performance: 35.936 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 05:27:34,693 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 139.55 5530.5 15295 -9764.9 -9764.9 4.1523 4.1317 1.8864 32067 2024-05-08 05:28:14,402 INFO [main.py:798]
{rank 0/64} MD step = 83900 step time: 00:00:00.363604 Performance: 35.936 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 05:28:22,140 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 141.27 5867.2 15483 -9615.8 -9615.8 4.1574 4.1381 1.8878 32115 2024-05-08 05:29:00,841 INFO [main.py:798]
{rank 0/64} MD step = 84000 step time: 00:00:00.376207 Performance: 35.938 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 05:29:08,888 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 142.25 5901.6 15590 -9688.9 -9688.9 4.162 4.1439 1.8904 32143 2024-05-08 05:29:46,877 INFO [main.py:798]
{rank 0/64} MD step = 84100 step time: 00:00:00.341685 Performance: 35.939 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 05:29:55,311 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 141.73 5926.8 15534 -9607.2 -9607.2 4.1651 4.1493 1.8929 32211 2024-05-08 05:30:34,344 INFO [main.py:798]
{rank 0/64} MD step = 84200 step time: 00:00:00.345449 Performance: 35.940 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 05:30:41,995 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 140 5648.9 15344 -9695.3 -9695.3 4.1706 4.1559 1.8944 32232 2024-05-08 05:31:19,785 INFO [main.py:798]
{rank 0/64} MD step = 84300 step time: 00:00:00.324673 Performance: 35.942 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 05:31:27,791 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 141.12 5710.7 15467 -9755.9 -9755.9 4.1753 4.1605 1.8964 32256 2024-05-08 05:32:08,135 INFO [main.py:798]
{rank 0/64} MD step = 84400 step time: 00:00:00.319243 Performance: 35.942 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 05:32:18,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84400 16880 138.22 5406.5 15149 -9742.9 -9742.9 4.1789 4.167 1.8988 32282 2024-05-08 05:33:00,345 INFO [main.py:798]
{rank 0/64} MD step = 84500 step time: 00:00:00.403304 Performance: 35.938 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 05:33:09,364 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 140.91 5778.7 15444 -9665.7 -9665.7 4.184 4.1738 1.9004 32330 2024-05-08 05:33:48,059 INFO [main.py:798]
{rank 0/64} MD step = 84600 step time: 00:00:00.368894 Performance: 35.939 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 05:33:56,700 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 141.16 5810.7 15471 -9660.5 -9660.5 4.1896 4.1779 1.9028 32347 2024-05-08 05:34:35,192 INFO [main.py:798]
{rank 0/64} MD step = 84700 step time: 00:00:00.357512 Performance: 35.940 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 05:34:52,419 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 140.93 5851 15447 -9595.6 -9595.6 4.1958 4.1842 1.9058 32391 2024-05-08 05:35:30,485 INFO [main.py:798]
{rank 0/64} MD step = 84800 step time: 00:00:00.351361 Performance: 35.933 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:35:39,064 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 137.47 5293.8 15067 -9772.8 -9772.8 4.2008 4.1899 1.9072 32447 2024-05-08 05:36:20,114 INFO [main.py:798]
{rank 0/64} MD step = 84900 step time: 00:00:00.347143 Performance: 35.932 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:36:28,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84900 16980 140.66 5818.8 15417 -9598.3 -9598.3 4.2056 4.194 1.9084 32486 2024-05-08 05:37:06,202 INFO [main.py:798]
{rank 0/64} MD step = 85000 step time: 00:00:00.323279 Performance: 35.934 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:37:24,492 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 141.68 5803.1 15529 -9725.7 -9725.7 4.2103 4.1993 1.9095 32514 2024-05-08 05:38:03,507 INFO [main.py:798]
{rank 0/64} MD step = 85100 step time: 00:00:00.351111 Performance: 35.925 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:38:10,412 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 139.68 5743.6 15309 -9565.1 -9565.1 4.2153 4.2047 1.9084 32564 2024-05-08 05:38:48,351 INFO [main.py:798]
{rank 0/64} MD step = 85200 step time: 00:00:00.354251 Performance: 35.928 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:39:00,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85200 17040 139.84 5636.5 15327 -9690.2 -9690.2 4.2202 4.2109 1.9115 32592 2024-05-08 05:39:38,368 INFO [main.py:798]
{rank 0/64} MD step = 85300 step time: 00:00:00.397080 Performance: 35.927 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:39:55,193 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85300 17060 138.38 5390.2 15167 -9776.9 -9776.9 4.2259 4.2154 1.9135 32648 2024-05-08 05:40:36,044 INFO [main.py:798]
{rank 0/64} MD step = 85400 step time: 00:00:00.343133 Performance: 35.918 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:40:44,275 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 141.07 5843.3 15462 -9618.4 -9618.4 4.2308 4.2213 1.9168 32674 2024-05-08 05:41:23,190 INFO [main.py:798]
{rank 0/64} MD step = 85500 step time: 00:00:00.351991 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:41:30,932 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 141.99 5858.9 15562 -9702.8 -9702.8 4.235 4.2252 1.9201 32716 2024-05-08 05:42:09,357 INFO [main.py:798]
{rank 0/64} MD step = 85600 step time: 00:00:00.363016 Performance: 35.921 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:42:20,156 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 137.92 5363.4 15116 -9753 -9753 4.2412 4.2281 1.9244 32755 2024-05-08 05:42:58,981 INFO [main.py:798]
{rank 0/64} MD step = 85700 step time: 00:00:00.376379 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:43:06,151 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 140.19 5603.7 15365 -9761.4 -9761.4 4.2456 4.2321 1.9261 32781 2024-05-08 05:43:45,628 INFO [main.py:798]
{rank 0/64} MD step = 85800 step time: 00:00:00.387084 Performance: 35.921 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 05:44:00,115 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 139.88 5613.9 15331 -9717.3 -9717.3 4.2536 4.2372 1.927 32821 2024-05-08 05:44:39,379 INFO [main.py:798]
{rank 0/64} MD step = 85900 step time: 00:00:00.402570 Performance: 35.916 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 05:44:50,456 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 139.77 5668.5 15318 -9650 -9650 4.2581 4.2411 1.9307 32864 2024-05-08 05:45:29,228 INFO [main.py:798]
{rank 0/64} MD step = 86000 step time: 00:00:00.412287 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 05:45:37,226 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 141.35 5824.5 15493 -9668 -9668 4.2639 4.2446 1.9336 32895 2024-05-08 05:46:17,242 INFO [main.py:798]
{rank 0/64} MD step = 86100 step time: 00:00:00.404181 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 05:46:28,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86100 17220 139.88 5781.3 15331 -9549.3 -9549.3 4.2676 4.2495 1.9342 32963 2024-05-08 05:47:06,671 INFO [main.py:798]
{rank 0/64} MD step = 86200 step time: 00:00:00.449801 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 05:47:15,497 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 139.52 5565.5 15291 -9725.7 -9725.7 4.2712 4.2541 1.9375 32987 2024-05-08 05:47:53,523 INFO [main.py:798]
{rank 0/64} MD step = 86300 step time: 00:00:00.369841 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 05:48:05,334 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 140.34 5747.3 15381 -9633.6 -9633.6 4.277 4.2595 1.9405 32982 2024-05-08 05:48:44,755 INFO [main.py:798]
{rank 0/64} MD step = 86400 step time: 00:00:00.347555 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 05:48:53,488 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 139.54 5765.7 15293 -9527.6 -9527.6 4.2819 4.2629 1.9432 33036 2024-05-08 05:49:33,446 INFO [main.py:798]
{rank 0/64} MD step = 86500 step time: 00:00:00.411165 Performance: 35.911 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 05:49:43,358 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 139.78 5640.9 15320 -9679.3 -9679.3 4.2875 4.2656 1.9451 33068 2024-05-08 05:50:22,987 INFO [main.py:798]
{rank 0/64} MD step = 86600 step time: 00:00:00.386036 Performance: 35.910 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 05:50:30,812 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 137.4 5404.8 15059 -9654 -9654 4.2926 4.2712 1.9469 33114 2024-05-08 05:51:09,913 INFO [main.py:798]
{rank 0/64} MD step = 86700 step time: 00:00:00.396538 Performance: 35.911 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 05:51:20,042 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 138.16 5481.3 15143 -9661.5 -9661.5 4.296 4.2744 1.9493 33165 2024-05-08 05:51:57,502 INFO [main.py:798]
{rank 0/64} MD step = 86800 step time: 00:00:00.378571 Performance: 35.911 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 05:52:08,421 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86800 17360 139.5 5613.1 15289 -9676 -9676 4.3025 4.2776 1.9528 33180 2024-05-08 05:52:47,330 INFO [main.py:798]
{rank 0/64} MD step = 86900 step time: 00:00:00.357010 Performance: 35.910 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 05:53:05,852 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 140.51 5702.5 15400 -9697.8 -9697.8 4.3074 4.2829 1.9555 33242 2024-05-08 05:53:43,463 INFO [main.py:798]
{rank 0/64} MD step = 87000 step time: 00:00:00.394865 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 05:53:53,400 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 139.62 5668.2 15302 -9633.9 -9633.9 4.3109 4.287 1.9568 33311 2024-05-08 05:54:33,075 INFO [main.py:798]
{rank 0/64} MD step = 87100 step time: 00:00:00.382270 Performance: 35.902 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 05:54:43,377 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 140.1 5612.7 15356 -9743 -9743 4.3144 4.2914 1.9582 33306 2024-05-08 05:55:20,652 INFO [main.py:798]
{rank 0/64} MD step = 87200 step time: 00:00:00.367686 Performance: 35.902 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 05:55:27,830 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 139.23 5611.7 15259 -9647.6 -9647.6 4.32 4.295 1.9618 33360 2024-05-08 05:56:04,890 INFO [main.py:798]
{rank 0/64} MD step = 87300 step time: 00:00:00.371904 Performance: 35.906 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 05:56:12,725 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 138.13 5454.2 15139 -9684.8 -9684.8 4.3242 4.2991 1.963 33377 2024-05-08 05:56:50,761 INFO [main.py:798]
{rank 0/64} MD step = 87400 step time: 00:00:00.397407 Performance: 35.908 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 05:56:56,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87400 17480 140.89 5813 15442 -9628.7 -9628.7 4.328 4.3029 1.9662 33418 2024-05-08 05:57:38,722 INFO [main.py:798]
{rank 0/64} MD step = 87500 step time: 00:00:00.363599 Performance: 35.908 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 05:57:53,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87500 17500 139.42 5595 15280 -9685.1 -9685.1 4.3335 4.3066 1.9688 33472 2024-05-08 05:58:30,507 INFO [main.py:798]
{rank 0/64} MD step = 87600 step time: 00:00:00.345770 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 05:58:36,216 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 141.48 6022.8 15507 -9483.9 -9483.9 4.3389 4.3105 1.9713 33486 2024-05-08 05:59:16,628 INFO [main.py:798]
{rank 0/64} MD step = 87700 step time: 00:00:00.401838 Performance: 35.906 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 05:59:28,733 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 140.27 5662.8 15374 -9711.4 -9711.4 4.3419 4.3159 1.9743 33516 2024-05-08 06:00:08,002 INFO [main.py:798]
{rank 0/64} MD step = 87800 step time: 00:00:00.345486 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 06:00:17,313 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 141.69 5813.8 15529 -9715.2 -9715.2 4.345 4.3201 1.9763 33545 2024-05-08 06:00:55,657 INFO [main.py:798]
{rank 0/64} MD step = 87900 step time: 00:00:00.383448 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 06:01:12,570 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 139.26 5478.2 15263 -9785.3 -9785.3 4.3503 4.3281 1.9779 33570 2024-05-08 06:01:50,013 INFO [main.py:798]
{rank 0/64} MD step = 88000 step time: 00:00:00.382188 Performance: 35.899 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 06:01:59,448 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 139.63 5530.4 15304 -9773.2 -9773.2 4.3555 4.3313 1.9806 33615 2024-05-08 06:02:37,325 INFO [main.py:798]
{rank 0/64} MD step = 88100 step time: 00:00:00.353412 Performance: 35.899 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-08 06:02:54,464 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 138.82 5631.7 15215 -9583.3 -9583.3 4.36 4.3359 1.9827 33653 2024-05-08 06:03:32,302 INFO [main.py:798]
{rank 0/64} MD step = 88200 step time: 00:00:00.399737 Performance: 35.894 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 06:03:40,734 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 138.53 5440.7 15183 -9742.5 -9742.5 4.3645 4.3408 1.9842 33670 2024-05-08 06:04:20,548 INFO [main.py:798]
{rank 0/64} MD step = 88300 step time: 00:00:00.351068 Performance: 35.893 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 06:04:31,795 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 139.7 5624.8 15311 -9686.4 -9686.4 4.3679 4.346 1.9882 33709 2024-05-08 06:05:11,890 INFO [main.py:798]
{rank 0/64} MD step = 88400 step time: 00:00:00.383002 Performance: 35.891 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 06:05:20,300 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 140.73 5719.8 15424 -9704.5 -9704.5 4.3727 4.3495 1.9914 33766 2024-05-08 06:05:59,121 INFO [main.py:798]
{rank 0/64} MD step = 88500 step time: 00:00:00.429283 Performance: 35.892 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 06:06:06,130 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 140.26 5683.2 15373 -9689.4 -9689.4 4.3767 4.3544 1.9929 33801 2024-05-08 06:06:49,820 INFO [main.py:798]
{rank 0/64} MD step = 88600 step time: 00:00:00.380703 Performance: 35.889 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 06:06:59,401 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 139.12 5543.8 15248 -9704.3 -9704.3 4.3817 4.3597 1.9963 33852 2024-05-08 06:07:38,180 INFO [main.py:798]
{rank 0/64} MD step = 88700 step time: 00:00:00.398090 Performance: 35.889 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 06:07:47,701 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 138.82 5586.2 15215 -9629.1 -9629.1 4.3884 4.3644 1.9989 33899 2024-05-08 06:08:26,069 INFO [main.py:798]
{rank 0/64} MD step = 88800 step time: 00:00:00.361749 Performance: 35.889 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 06:08:45,519 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 140.05 5638.1 15349 -9711.2 -9711.2 4.3922 4.3683 1.9986 33914 2024-05-08 06:09:21,918 INFO [main.py:798]
{rank 0/64} MD step = 88900 step time: 00:00:00.367636 Performance: 35.883 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 06:09:31,375 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88900 17780 138.99 5589.5 15234 -9644.1 -9644.1 4.3953 4.3742 2.0011 33976 2024-05-08 06:10:10,310 INFO [main.py:798]
{rank 0/64} MD step = 89000 step time: 00:00:00.396947 Performance: 35.883 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 06:10:27,840 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 140.36 5644.4 15384 -9739.7 -9739.7 4.4004 4.3802 2.003 34016 2024-05-08 06:11:08,382 INFO [main.py:798]
{rank 0/64} MD step = 89100 step time: 00:00:00.404841 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 06:11:17,177 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89100 17820 140.02 5692.9 15346 -9653.4 -9653.4 4.4045 4.3853 2.0069 34042 2024-05-08 06:11:56,040 INFO [main.py:798]
{rank 0/64} MD step = 89200 step time: 00:00:00.418683 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 06:12:16,016 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 138.19 5481.8 15146 -9664.2 -9664.2 4.4063 4.3894 2.0091 34072 2024-05-08 06:12:54,317 INFO [main.py:798]
{rank 0/64} MD step = 89300 step time: 00:00:00.382513 Performance: 35.867 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 06:13:08,058 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 138.34 5383 15162 -9779.2 -9779.2 4.409 4.3954 2.0122 34127 2024-05-08 06:13:46,343 INFO [main.py:798]
{rank 0/64} MD step = 89400 step time: 00:00:00.369366 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 06:13:56,049 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 140.55 5671.8 15404 -9732.2 -9732.2 4.414 4.4022 2.0147 34177 2024-05-08 06:14:37,811 INFO [main.py:798]
{rank 0/64} MD step = 89500 step time: 00:00:00.367624 Performance: 35.861 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 06:14:48,940 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 140.44 5696 15392 -9696.5 -9696.5 4.4209 4.4078 2.0187 34215 2024-05-08 06:15:28,892 INFO [main.py:798]
{rank 0/64} MD step = 89600 step time: 00:00:00.350100 Performance: 35.858 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 06:15:37,557 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 140.28 5595.6 15375 -9779.1 -9779.1 4.4255 4.4136 2.0208 34277 2024-05-08 06:16:19,544 INFO [main.py:798]
{rank 0/64} MD step = 89700 step time: 00:00:00.360438 Performance: 35.856 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 06:16:36,988 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 139.12 5377.3 15248 -9870.2 -9870.2 4.431 4.4155 2.0242 34274 2024-05-08 06:17:14,833 INFO [main.py:798]
{rank 0/64} MD step = 89800 step time: 00:00:00.376180 Performance: 35.850 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 06:17:24,049 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 140.49 5871.5 15398 -9526.1 -9526.1 4.4355 4.4195 2.0277 34337 2024-05-08 06:18:02,783 INFO [main.py:798]
{rank 0/64} MD step = 89900 step time: 00:00:00.328377 Performance: 35.850 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 06:18:11,257 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 138.67 5389.8 15199 -9809 -9809 4.441 4.4235 2.0294 34364 2024-05-08 06:18:50,760 INFO [main.py:798]
{rank 0/64} MD step = 90000 step time: 00:00:00.373791 Performance: 35.851 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 06:19:01,522 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 141.34 5842.6 15492 -9649 -9649 4.445 4.4271 2.0325 34377 2024-05-08 06:19:39,377 INFO [main.py:798]
{rank 0/64} MD step = 90100 step time: 00:00:00.331218 Performance: 35.850 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 06:19:48,397 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 141.29 5846.5 15485 -9638.6 -9638.6 4.4501 4.4303 2.036 34425 2024-05-08 06:20:28,384 INFO [main.py:798]
{rank 0/64} MD step = 90200 step time: 00:00:00.339616 Performance: 35.850 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 06:20:38,912 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 141.92 5896.9 15555 -9657.9 -9657.9 4.4566 4.436 2.0367 34438 2024-05-08 06:21:16,795 INFO [main.py:798]
{rank 0/64} MD step = 90300 step time: 00:00:00.357837 Performance: 35.849 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 06:21:30,277 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 138.79 5531.4 15211 -9679.8 -9679.8 4.462 4.4425 2.0385 34501 2024-05-08 06:22:09,019 INFO [main.py:798]
{rank 0/64} MD step = 90400 step time: 00:00:00.361538 Performance: 35.846 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 06:22:19,244 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 138.73 5482.1 15205 -9722.7 -9722.7 4.4658 4.4475 2.042 34557 2024-05-08 06:22:57,674 INFO [main.py:798]
{rank 0/64} MD step = 90500 step time: 00:00:00.367278 Performance: 35.846 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 06:23:09,609 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 139.35 5512.3 15273 -9760.2 -9760.2 4.4708 4.4522 2.0439 34567 2024-05-08 06:23:47,366 INFO [main.py:798]
{rank 0/64} MD step = 90600 step time: 00:00:00.333954 Performance: 35.845 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 06:24:02,078 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 141.96 5917.1 15559 -9641.6 -9641.6 4.4761 4.4576 2.049 34600 2024-05-08 06:24:41,358 INFO [main.py:798]
{rank 0/64} MD step = 90700 step time: 00:00:00.352320 Performance: 35.840 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 06:24:54,301 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 140.26 5678.3 15372 -9694 -9694 4.4815 4.4619 2.0526 34623 2024-05-08 06:25:31,880 INFO [main.py:798]
{rank 0/64} MD step = 90800 step time: 00:00:00.416466 Performance: 35.838 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 06:25:45,791 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 139.68 5633.3 15309 -9675.7 -9675.7 4.4865 4.4664 2.0552 34695 2024-05-08 06:26:24,564 INFO [main.py:798]
{rank 0/64} MD step = 90900 step time: 00:00:00.411200 Performance: 35.834 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 06:26:37,542 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 139.12 5411.5 15248 -9836 -9836 4.4909 4.4719 2.0575 34693 2024-05-08 06:27:16,719 INFO [main.py:798]
{rank 0/64} MD step = 91000 step time: 00:00:00.416810 Performance: 35.831 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 06:27:36,352 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 141.29 5946.6 15486 -9539 -9539 4.4955 4.4753 2.0596 34750 2024-05-08 06:28:13,820 INFO [main.py:798]
{rank 0/64} MD step = 91100 step time: 00:00:00.424667 Performance: 35.824 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 06:28:28,347 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 138.87 5433.8 15220 -9786.5 -9786.5 4.5005 4.4804 2.0613 34789 2024-05-08 06:29:05,122 INFO [main.py:798]
{rank 0/64} MD step = 91200 step time: 00:00:00.392481 Performance: 35.821 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 06:29:19,184 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 142.12 5844.1 15576 -9732.3 -9732.3 4.5058 4.4873 2.063 34838 2024-05-08 06:29:56,481 INFO [main.py:798]
{rank 0/64} MD step = 91300 step time: 00:00:00.413711 Performance: 35.819 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 06:30:16,544 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 139.41 5648 15279 -9631.1 -9631.1 4.5114 4.4923 2.0658 34848 2024-05-08 06:30:54,923 INFO [main.py:798]
{rank 0/64} MD step = 91400 step time: 00:00:00.398730 Performance: 35.811 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 06:31:08,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91400 18280 142.36 6085.2 15603 -9517.9 -9517.9 4.516 4.4979 2.0685 34901 2024-05-08 06:31:46,096 INFO [main.py:798]
{rank 0/64} MD step = 91500 step time: 00:00:00.402852 Performance: 35.808 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 06:32:01,614 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 139.15 5498.2 15251 -9752.6 -9752.6 4.5198 4.5036 2.0698 34930 2024-05-08 06:32:39,305 INFO [main.py:798]
{rank 0/64} MD step = 91600 step time: 00:00:00.388902 Performance: 35.804 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 06:32:50,262 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 141.32 5810.1 15489 -9678.5 -9678.5 4.5258 4.5073 2.0734 34962 2024-05-08 06:33:29,266 INFO [main.py:798]
{rank 0/64} MD step = 91700 step time: 00:00:00.381349 Performance: 35.803 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 06:33:44,832 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 139.17 5507.7 15253 -9745.4 -9745.4 4.532 4.5118 2.0731 34988 2024-05-08 06:34:23,020 INFO [main.py:798]
{rank 0/64} MD step = 91800 step time: 00:00:00.368208 Performance: 35.798 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 06:34:32,409 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 141.02 5728.6 15456 -9727.3 -9727.3 4.5355 4.5174 2.0766 35005 2024-05-08 06:35:10,228 INFO [main.py:798]
{rank 0/64} MD step = 91900 step time: 00:00:00.399798 Performance: 35.799 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 06:35:22,403 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 140.48 5677.1 15397 -9719.4 -9719.4 4.5391 4.5221 2.0788 35041 2024-05-08 06:36:01,153 INFO [main.py:798]
{rank 0/64} MD step = 92000 step time: 00:00:00.411635 Performance: 35.797 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 06:36:13,778 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 137.55 5417.6 15076 -9658.1 -9658.1 4.5424 4.5252 2.0804 35083 2024-05-08 06:36:52,887 INFO [main.py:798]
{rank 0/64} MD step = 92100 step time: 00:00:00.402395 Performance: 35.794 ns/day 0.670 hours/ns 2.071 steps/s 2024-05-08 06:37:01,482 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 139.99 5703.4 15344 -9640.1 -9640.1 4.5462 4.5311 2.0801 35095 2024-05-08 06:37:43,330 INFO [main.py:798]
{rank 0/64} MD step = 92200 step time: 00:00:00.411892 Performance: 35.793 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 06:37:56,735 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 139.38 5594.7 15277 -9682 -9682 4.5514 4.5357 2.0816 35136 2024-05-08 06:38:36,042 INFO [main.py:798]
{rank 0/64} MD step = 92300 step time: 00:00:00.417481 Performance: 35.789 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 06:38:46,752 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 140.61 5740 15411 -9670.8 -9670.8 4.5563 4.5385 2.0824 35162 2024-05-08 06:39:24,942 INFO [main.py:798]
{rank 0/64} MD step = 92400 step time: 00:00:00.379119 Performance: 35.788 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 06:39:33,446 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 139.92 5630.6 15336 -9705.2 -9705.2 4.5595 4.5431 2.0849 35195 2024-05-08 06:40:13,517 INFO [main.py:798]
{rank 0/64} MD step = 92500 step time: 00:00:00.396748 Performance: 35.788 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 06:40:26,561 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 136.76 5366.9 14989 -9621.8 -9621.8 4.5642 4.5474 2.0884 35270 2024-05-08 06:41:06,100 INFO [main.py:798]
{rank 0/64} MD step = 92600 step time: 00:00:00.376987 Performance: 35.785 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 06:41:17,019 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 139.64 5509.5 15305 -9795.1 -9795.1 4.5704 4.5543 2.0887 35280 2024-05-08 06:41:56,011 INFO [main.py:798]
{rank 0/64} MD step = 92700 step time: 00:00:00.396050 Performance: 35.783 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 06:42:11,551 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 137.91 5341.4 15115 -9773.2 -9773.2 4.5732 4.5601 2.0934 35318 2024-05-08 06:42:52,241 INFO [main.py:798]
{rank 0/64} MD step = 92800 step time: 00:00:00.375017 Performance: 35.777 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 06:43:02,447 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 138.96 5480.7 15231 -9749.9 -9749.9 4.5772 4.5644 2.0964 35378 2024-05-08 06:43:44,379 INFO [main.py:798]
{rank 0/64} MD step = 92900 step time: 00:00:00.409957 Performance: 35.774 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 06:43:53,260 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 140.98 5780.9 15452 -9670.9 -9670.9 4.5825 4.5697 2.0985 35402 2024-05-08 06:44:31,907 INFO [main.py:798]
{rank 0/64} MD step = 93000 step time: 00:00:00.358979 Performance: 35.775 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 06:44:51,292 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 143.05 5999.3 15678 -9679.1 -9679.1 4.5861 4.5736 2.1031 35421 2024-05-08 06:45:31,771 INFO [main.py:798]
{rank 0/64} MD step = 93100 step time: 00:00:00.431670 Performance: 35.766 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 06:45:41,295 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 137.77 5504.7 15100 -9595.3 -9595.3 4.5927 4.5809 2.1083 35489 2024-05-08 06:46:21,865 INFO [main.py:798]
{rank 0/64} MD step = 93200 step time: 00:00:00.420511 Performance: 35.764 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 06:46:50,226 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 140.55 5751.4 15405 -9653.6 -9653.6 4.5969 4.5858 2.1101 35498 2024-05-08 06:47:28,567 INFO [main.py:798]
{rank 0/64} MD step = 93300 step time: 00:00:00.408975 Performance: 35.750 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 06:47:34,603 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 139.46 5613.7 15285 -9671 -9671 4.6017 4.5911 2.1127 35517 2024-05-08 06:48:15,331 INFO [main.py:798]
{rank 0/64} MD step = 93400 step time: 00:00:00.398716 Performance: 35.751 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 06:48:24,899 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 139.72 5649.5 15313 -9663.5 -9663.5 4.6079 4.5971 2.1135 35569 2024-05-08 06:49:03,947 INFO [main.py:798]
{rank 0/64} MD step = 93500 step time: 00:00:00.431200 Performance: 35.751 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 06:49:10,528 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 141.54 5908.1 15513 -9604.7 -9604.7 4.614 4.6032 2.1153 35622 2024-05-08 06:49:50,675 INFO [main.py:798]
{rank 0/64} MD step = 93600 step time: 00:00:00.392920 Performance: 35.752 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 06:49:58,087 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 138.53 5431.1 15183 -9751.6 -9751.6 4.6212 4.6079 2.1173 35643 2024-05-08 06:50:38,383 INFO [main.py:798]
{rank 0/64} MD step = 93700 step time: 00:00:00.410035 Performance: 35.752 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 06:50:46,739 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 141.11 5615.1 15466 -9851 -9851 4.6259 4.6133 2.1185 35697 2024-05-08 06:51:25,590 INFO [main.py:798]
{rank 0/64} MD step = 93800 step time: 00:00:00.395729 Performance: 35.753 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 06:51:33,308 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 139.35 5688.7 15273 -9584.7 -9584.7 4.6313 4.6166 2.1205 35719 2024-05-08 06:52:12,622 INFO [main.py:798]
{rank 0/64} MD step = 93900 step time: 00:00:00.422495 Performance: 35.754 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 06:52:18,621 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 139.11 5592.5 15247 -9654.3 -9654.3 4.6342 4.6207 2.1206 35769 2024-05-08 06:52:58,513 INFO [main.py:798]
{rank 0/64} MD step = 94000 step time: 00:00:00.417344 Performance: 35.756 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 06:53:05,201 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 140.7 5659.2 15421 -9761.3 -9761.3 4.6393 4.625 2.1227 35792 2024-05-08 06:53:44,646 INFO [main.py:798]
{rank 0/64} MD step = 94100 step time: 00:00:00.439031 Performance: 35.758 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 06:53:59,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94100 18820 141.19 5677.7 15475 -9797.2 -9797.2 4.6442 4.6313 2.1254 35792 2024-05-08 06:54:38,867 INFO [main.py:798]
{rank 0/64} MD step = 94200 step time: 00:00:00.407363 Performance: 35.753 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 06:54:47,587 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 140.33 5946.4 15380 -9433.6 -9433.6 4.6492 4.6369 2.1282 35860 2024-05-08 06:55:27,080 INFO [main.py:798]
{rank 0/64} MD step = 94300 step time: 00:00:00.405131 Performance: 35.753 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 06:55:34,788 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 140.92 5822.3 15445 -9623.2 -9623.2 4.6545 4.6414 2.1294 35862 2024-05-08 06:56:13,890 INFO [main.py:798]
{rank 0/64} MD step = 94400 step time: 00:00:00.395492 Performance: 35.755 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 06:56:24,414 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 138.63 5469.6 15194 -9724.3 -9724.3 4.6586 4.6458 2.1328 35903 2024-05-08 06:57:03,813 INFO [main.py:798]
{rank 0/64} MD step = 94500 step time: 00:00:00.403830 Performance: 35.753 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 06:57:11,278 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 139.71 5613.9 15313 -9699 -9699 4.6636 4.6496 2.1344 35928 2024-05-08 06:57:51,433 INFO [main.py:798]
{rank 0/64} MD step = 94600 step time: 00:00:00.393295 Performance: 35.754 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 06:58:00,351 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 138.82 5471 15214 -9743.4 -9743.4 4.6683 4.6541 2.1359 35960 2024-05-08 06:58:39,478 INFO [main.py:798]
{rank 0/64} MD step = 94700 step time: 00:00:00.394612 Performance: 35.754 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 06:58:48,858 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 140.75 5672 15426 -9754.4 -9754.4 4.6729 4.6608 2.1397 35994 2024-05-08 06:59:28,261 INFO [main.py:798]
{rank 0/64} MD step = 94800 step time: 00:00:00.386829 Performance: 35.754 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 07:00:08,762 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 139.12 5574.6 15247 -9672.6 -9672.6 4.6764 4.6656 2.1411 36059 2024-05-08 07:00:46,733 INFO [main.py:798]
{rank 0/64} MD step = 94900 step time: 00:00:00.429171 Performance: 35.730 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 07:00:52,392 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 140.07 5533.4 15352 -9818.1 -9818.1 4.6828 4.67 2.1412 36084 2024-05-08 07:01:35,063 INFO [main.py:798]
{rank 0/64} MD step = 95000 step time: 00:00:00.380925 Performance: 35.730 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 07:01:47,291 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 139.87 5579.7 15329 -9749.7 -9749.7 4.6869 4.6741 2.1445 36100 2024-05-08 07:02:27,276 INFO [main.py:798]
{rank 0/64} MD step = 95100 step time: 00:00:00.371302 Performance: 35.727 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 07:02:42,767 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 139.84 5735.3 15327 -9591.8 -9591.8 4.691 4.6784 2.1487 36176 2024-05-08 07:03:22,963 INFO [main.py:798]
{rank 0/64} MD step = 95200 step time: 00:00:00.398571 Performance: 35.722 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:03:39,355 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 141.06 5821 15461 -9639.5 -9639.5 4.6975 4.6835 2.1523 36207 2024-05-08 07:04:18,162 INFO [main.py:798]
{rank 0/64} MD step = 95300 step time: 00:00:00.388919 Performance: 35.716 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:04:25,387 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 139.58 5546.9 15298 -9751.1 -9751.1 4.7017 4.6898 2.154 36226 2024-05-08 07:05:05,148 INFO [main.py:798]
{rank 0/64} MD step = 95400 step time: 00:00:00.347851 Performance: 35.717 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:05:15,546 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 139.32 5623.4 15269 -9646.1 -9646.1 4.7082 4.6951 2.1579 36266 2024-05-08 07:05:55,594 INFO [main.py:798]
{rank 0/64} MD step = 95500 step time: 00:00:00.404876 Performance: 35.716 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:06:05,139 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 140.11 5617.7 15356 -9738.5 -9738.5 4.7149 4.7014 2.1596 36286 2024-05-08 07:06:46,082 INFO [main.py:798]
{rank 0/64} MD step = 95600 step time: 00:00:00.448641 Performance: 35.714 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:06:56,289 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 138.29 5567.3 15156 -9589.1 -9589.1 4.7199 4.7064 2.1631 36346 2024-05-08 07:07:35,676 INFO [main.py:798]
{rank 0/64} MD step = 95700 step time: 00:00:00.406969 Performance: 35.713 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:07:46,154 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 140.27 5618 15373 -9755.3 -9755.3 4.727 4.7135 2.165 36344 2024-05-08 07:08:26,321 INFO [main.py:798]
{rank 0/64} MD step = 95800 step time: 00:00:00.444080 Performance: 35.711 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:08:34,291 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 138.21 5371.5 15148 -9776.6 -9776.6 4.7307 4.7169 2.1667 36382 2024-05-08 07:09:12,632 INFO [main.py:798]
{rank 0/64} MD step = 95900 step time: 00:00:00.382476 Performance: 35.713 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:09:21,611 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 139.59 5570.5 15299 -9728.3 -9728.3 4.7338 4.721 2.1702 36446 2024-05-08 07:10:01,311 INFO [main.py:798]
{rank 0/64} MD step = 96000 step time: 00:00:00.388612 Performance: 35.713 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:10:09,581 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 140.11 5572.2 15356 -9784 -9784 4.7387 4.7276 2.1699 36443 2024-05-08 07:10:50,507 INFO [main.py:798]
{rank 0/64} MD step = 96100 step time: 00:00:00.362981 Performance: 35.712 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:10:57,753 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 142.12 5901 15577 -9675.8 -9675.8 4.7448 4.7329 2.1734 36488 2024-05-08 07:11:40,491 INFO [main.py:798]
{rank 0/64} MD step = 96200 step time: 00:00:00.370430 Performance: 35.711 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:11:51,405 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 137.71 5440.8 15093 -9652.6 -9652.6 4.7499 4.739 2.175 36561 2024-05-08 07:12:31,534 INFO [main.py:798]
{rank 0/64} MD step = 96300 step time: 00:00:00.384311 Performance: 35.709 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:12:40,304 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 138.95 5461 15229 -9768.2 -9768.2 4.7544 4.7456 2.1765 36587 2024-05-08 07:13:20,415 INFO [main.py:798]
{rank 0/64} MD step = 96400 step time: 00:00:00.356992 Performance: 35.709 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:13:29,606 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 140.24 5619.6 15371 -9751.2 -9751.2 4.7582 4.7514 2.178 36645 2024-05-08 07:14:09,813 INFO [main.py:798]
{rank 0/64} MD step = 96500 step time: 00:00:00.441474 Performance: 35.708 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:14:20,758 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 138.82 5377.3 15215 -9837.6 -9837.6 4.763 4.757 2.18 36671 2024-05-08 07:15:01,948 INFO [main.py:798]
{rank 0/64} MD step = 96600 step time: 00:00:00.393409 Performance: 35.705 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:15:09,589 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 139.61 5556.4 15301 -9744.7 -9744.7 4.7668 4.7615 2.1824 36724 2024-05-08 07:15:47,027 INFO [main.py:798]
{rank 0/64} MD step = 96700 step time: 00:00:00.379070 Performance: 35.707 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:16:01,208 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 137.53 5328.8 15073 -9744.4 -9744.4 4.7726 4.7664 2.1838 36736 2024-05-08 07:16:41,718 INFO [main.py:798]
{rank 0/64} MD step = 96800 step time: 00:00:00.387681 Performance: 35.703 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:16:53,298 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 137.92 5471.7 15116 -9644.5 -9644.5 4.7801 4.7717 2.1847 36761 2024-05-08 07:17:32,469 INFO [main.py:798]
{rank 0/64} MD step = 96900 step time: 00:00:00.371294 Performance: 35.701 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:17:53,080 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 139.32 5692.7 15270 -9577.4 -9577.4 4.7859 4.7751 2.1883 36787 2024-05-08 07:18:31,399 INFO [main.py:798]
{rank 0/64} MD step = 97000 step time: 00:00:00.412865 Performance: 35.693 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:18:37,021 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 142.59 5844 15628 -9784 -9784 4.7905 4.7807 2.189 36845 2024-05-08 07:19:20,879 INFO [main.py:798]
{rank 0/64} MD step = 97100 step time: 00:00:00.372069 Performance: 35.692 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:19:32,344 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 139.67 5517.9 15308 -9790.1 -9790.1 4.7936 4.7844 2.1914 36853 2024-05-08 07:20:11,568 INFO [main.py:798]
{rank 0/64} MD step = 97200 step time: 00:00:00.368884 Performance: 35.690 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-08 07:20:17,004 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 139.32 5593.9 15270 -9676.1 -9676.1 4.8005 4.7881 2.1943 36897 2024-05-08 07:20:57,531 INFO [main.py:798]
{rank 0/64} MD step = 97300 step time: 00:00:00.401252 Performance: 35.692 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:21:03,024 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 141.54 5814.4 15513 -9698.5 -9698.5 4.8048 4.7927 2.1953 36939 2024-05-08 07:21:45,962 INFO [main.py:798]
{rank 0/64} MD step = 97400 step time: 00:00:00.423641 Performance: 35.692 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:21:54,053 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 139.47 5532.3 15287 -9754.3 -9754.3 4.8104 4.7982 2.1961 36973 2024-05-08 07:22:34,697 INFO [main.py:798]
{rank 0/64} MD step = 97500 step time: 00:00:00.391959 Performance: 35.692 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:22:42,246 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 139.57 5585.8 15297 -9711 -9711 4.8154 4.8031 2.1998 36999 2024-05-08 07:23:20,589 INFO [main.py:798]
{rank 0/64} MD step = 97600 step time: 00:00:00.404018 Performance: 35.694 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:23:28,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97600 19520 140.66 5808.4 15416 -9607.8 -9607.8 4.8211 4.8096 2.2023 37019 2024-05-08 07:24:09,212 INFO [main.py:798]
{rank 0/64} MD step = 97700 step time: 00:00:00.383892 Performance: 35.694 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:24:16,329 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 141.9 5848.8 15553 -9703.8 -9703.8 4.8259 4.8147 2.2061 37082 2024-05-08 07:24:56,157 INFO [main.py:798]
{rank 0/64} MD step = 97800 step time: 00:00:00.387628 Performance: 35.695 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:25:03,415 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 140.3 5683.2 15378 -9694.3 -9694.3 4.8319 4.8198 2.2078 37086 2024-05-08 07:25:42,931 INFO [main.py:798]
{rank 0/64} MD step = 97900 step time: 00:00:00.383356 Performance: 35.696 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:25:52,765 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 141.96 5858 15559 -9700.7 -9700.7 4.8368 4.8241 2.2102 37129 2024-05-08 07:26:32,756 INFO [main.py:798]
{rank 0/64} MD step = 98000 step time: 00:00:00.351677 Performance: 35.695 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:26:39,756 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 139.9 5687.3 15334 -9646.3 -9646.3 4.8402 4.8314 2.2117 37196 2024-05-08 07:27:18,900 INFO [main.py:798]
{rank 0/64} MD step = 98100 step time: 00:00:00.383845 Performance: 35.697 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:27:25,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98100 19620 138.34 5624.4 15162 -9537.8 -9537.8 4.8473 4.8379 2.2141 37212 2024-05-08 07:28:06,062 INFO [main.py:798]
{rank 0/64} MD step = 98200 step time: 00:00:00.365127 Performance: 35.698 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:28:14,131 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 140.69 5740.6 15420 -9679.7 -9679.7 4.8533 4.8441 2.2146 37250 2024-05-08 07:28:53,823 INFO [main.py:798]
{rank 0/64} MD step = 98300 step time: 00:00:00.361609 Performance: 35.698 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:28:59,499 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 141.02 5675.6 15456 -9780.6 -9780.6 4.856 4.851 2.2171 37276 2024-05-08 07:29:41,188 INFO [main.py:798]
{rank 0/64} MD step = 98400 step time: 00:00:00.372705 Performance: 35.699 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:29:49,363 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 141.52 5796 15511 -9714.9 -9714.9 4.8613 4.8579 2.2199 37326 2024-05-08 07:30:31,279 INFO [main.py:798]
{rank 0/64} MD step = 98500 step time: 00:00:00.398178 Performance: 35.698 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:30:39,092 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 139.26 5597 15264 -9666.6 -9666.6 4.8664 4.8624 2.2217 37384 2024-05-08 07:31:18,246 INFO [main.py:798]
{rank 0/64} MD step = 98600 step time: 00:00:00.360206 Performance: 35.699 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:31:26,788 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 141.38 5691.9 15496 -9803.6 -9803.6 4.8724 4.8661 2.2224 37397 2024-05-08 07:32:06,768 INFO [main.py:798]
{rank 0/64} MD step = 98700 step time: 00:00:00.423175 Performance: 35.699 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:32:14,852 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 140.91 5613.5 15444 -9830.2 -9830.2 4.8775 4.87 2.2256 37420 2024-05-08 07:32:55,166 INFO [main.py:798]
{rank 0/64} MD step = 98800 step time: 00:00:00.367964 Performance: 35.699 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:33:05,156 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 138.84 5536.6 15217 -9680.2 -9680.2 4.8819 4.8753 2.2258 37469 2024-05-08 07:33:41,709 INFO [main.py:798]
{rank 0/64} MD step = 98900 step time: 00:00:00.369294 Performance: 35.700 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:33:52,605 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 137.8 5351 15104 -9752.6 -9752.6 4.8877 4.8777 2.2257 37496 2024-05-08 07:34:32,610 INFO [main.py:798]
{rank 0/64} MD step = 99000 step time: 00:00:00.386343 Performance: 35.698 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:34:43,250 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 140.26 5747 15372 -9625.5 -9625.5 4.8926 4.8826 2.228 37539 2024-05-08 07:35:22,967 INFO [main.py:798]
{rank 0/64} MD step = 99100 step time: 00:00:00.415536 Performance: 35.697 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:35:32,798 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 139.78 5794.7 15320 -9525.7 -9525.7 4.8973 4.8874 2.2299 37546 2024-05-08 07:36:11,694 INFO [main.py:798]
{rank 0/64} MD step = 99200 step time: 00:00:00.392047 Performance: 35.696 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:36:28,126 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 138.9 5496.6 15223 -9726.6 -9726.6 4.9039 4.8939 2.2319 37561 2024-05-08 07:37:05,356 INFO [main.py:798]
{rank 0/64} MD step = 99300 step time: 00:00:00.389977 Performance: 35.693 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:37:13,970 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 141.46 5671.3 15504 -9833.2 -9833.2 4.9083 4.8991 2.2324 37619 2024-05-08 07:37:54,032 INFO [main.py:798]
{rank 0/64} MD step = 99400 step time: 00:00:00.360353 Performance: 35.692 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:38:00,683 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 138.75 5417.7 15207 -9789.2 -9789.2 4.9118 4.9044 2.2346 37658 2024-05-08 07:38:41,222 INFO [main.py:798]
{rank 0/64} MD step = 99500 step time: 00:00:00.402106 Performance: 35.693 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:38:48,036 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 138.67 5586.5 15198 -9611.5 -9611.5 4.9165 4.9091 2.2366 37698 2024-05-08 07:39:27,799 INFO [main.py:798]
{rank 0/64} MD step = 99600 step time: 00:00:00.409096 Performance: 35.695 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:39:34,349 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 141.7 5709 15531 -9821.7 -9821.7 4.9216 4.916 2.2395 37698 2024-05-08 07:40:14,159 INFO [main.py:798]
{rank 0/64} MD step = 99700 step time: 00:00:00.350048 Performance: 35.696 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:40:21,740 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 138.45 5643.7 15174 -9530.4 -9530.4 4.9264 4.9216 2.2416 37727 2024-05-08 07:41:03,494 INFO [main.py:798]
{rank 0/64} MD step = 99800 step time: 00:00:00.384861 Performance: 35.695 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:41:09,869 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 138.86 5492.1 15220 -9727.6 -9727.6 4.9293 4.9248 2.2428 37773 2024-05-08 07:41:50,142 INFO [main.py:798]
{rank 0/64} MD step = 99900 step time: 00:00:00.376040 Performance: 35.697 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:41:54,927 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 137.58 5380.9 15079 -9698.5 -9698.5 4.933 4.9283 2.2436 37818 2024-05-08 07:42:36,731 INFO [main.py:798]
{rank 0/64} MD step = 100000 step time: 00:00:00.378721 Performance: 35.698 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:42:42,521 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 141.7 5926.2 15530 -9603.9 -9603.9 4.9369 4.9316 2.2458 37868 2024-05-08 07:43:22,168 INFO [main.py:798]
{rank 0/64} MD step = 100100 step time: 00:00:00.378271 Performance: 35.700 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:43:29,307 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 140.22 5556.8 15368 -9811.1 -9811.1 4.9411 4.9378 2.2493 37906 2024-05-08 07:44:09,758 INFO [main.py:798]
{rank 0/64} MD step = 100200 step time: 00:00:00.380557 Performance: 35.701 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:44:15,438 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 138.76 5492.2 15208 -9715.9 -9715.9 4.9452 4.9421 2.2524 37940 2024-05-08 07:44:53,980 INFO [main.py:798]
{rank 0/64} MD step = 100300 step time: 00:00:00.363902 Performance: 35.704 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:45:00,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100300 20060 139.87 5680.9 15330 -9648.8 -9648.8 4.951 4.9463 2.2546 38012 2024-05-08 07:45:41,190 INFO [main.py:798]
{rank 0/64} MD step = 100400 step time: 00:00:00.402777 Performance: 35.705 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:45:48,099 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 142.53 5893.8 15621 -9727.7 -9727.7 4.9556 4.9497 2.2567 38009 2024-05-08 07:46:28,664 INFO [main.py:798]
{rank 0/64} MD step = 100500 step time: 00:00:00.385299 Performance: 35.705 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:46:34,421 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 140.17 5651.1 15363 -9712.2 -9712.2 4.9631 4.9533 2.2596 38061 2024-05-08 07:47:14,929 INFO [main.py:798]
{rank 0/64} MD step = 100600 step time: 00:00:00.405637 Performance: 35.707 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:47:22,721 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 139.69 5664.4 15310 -9645.5 -9645.5 4.9673 4.9567 2.2615 38116 2024-05-08 07:48:02,902 INFO [main.py:798]
{rank 0/64} MD step = 100700 step time: 00:00:00.403996 Performance: 35.707 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:48:09,527 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 137.73 5494.8 15096 -9600.7 -9600.7 4.9737 4.9628 2.2644 38127 2024-05-08 07:48:48,662 INFO [main.py:798]
{rank 0/64} MD step = 100800 step time: 00:00:00.378827 Performance: 35.709 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:48:53,747 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 142.29 5844.5 15595 -9750.6 -9750.6 4.981 4.9677 2.2677 38148 2024-05-08 07:49:34,359 INFO [main.py:798]
{rank 0/64} MD step = 100900 step time: 00:00:00.405348 Performance: 35.711 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:49:41,668 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 138.07 5423.4 15133 -9709.2 -9709.2 4.986 4.9707 2.2704 38192 2024-05-08 07:50:22,916 INFO [main.py:798]
{rank 0/64} MD step = 101000 step time: 00:00:00.368729 Performance: 35.711 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:50:29,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101000 20200 139.12 5604.3 15248 -9643.2 -9643.2 4.9898 4.9741 2.2734 38231 2024-05-08 07:51:11,061 INFO [main.py:798]
{rank 0/64} MD step = 101100 step time: 00:00:00.377032 Performance: 35.711 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:51:19,506 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 137.64 5324.4 15086 -9761.4 -9761.4 4.9937 4.9788 2.2756 38278 2024-05-08 07:51:59,428 INFO [main.py:798]
{rank 0/64} MD step = 101200 step time: 00:00:00.344180 Performance: 35.711 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:52:09,622 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 140.14 5678.6 15359 -9680.6 -9680.6 4.9982 4.9848 2.2786 38321 2024-05-08 07:52:50,463 INFO [main.py:798]
{rank 0/64} MD step = 101300 step time: 00:00:00.380275 Performance: 35.709 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:52:57,965 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 141.86 5948 15548 -9599.6 -9599.6 5.0048 4.9879 2.279 38386 2024-05-08 07:53:40,805 INFO [main.py:798]
{rank 0/64} MD step = 101400 step time: 00:00:00.379040 Performance: 35.708 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 07:53:48,133 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 140.48 5596.1 15397 -9801 -9801 5.0099 4.9937 2.282 38401 2024-05-08 07:54:27,560 INFO [main.py:798]
{rank 0/64} MD step = 101500 step time: 00:00:00.382248 Performance: 35.709 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:54:34,398 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 139.46 5467 15285 -9818 -9818 5.0138 4.9978 2.2842 38446 2024-05-08 07:55:14,413 INFO [main.py:798]
{rank 0/64} MD step = 101600 step time: 00:00:00.391891 Performance: 35.710 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:55:21,220 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 140.09 5708.1 15354 -9646.1 -9646.1 5.0165 5.0029 2.2858 38499 2024-05-08 07:56:00,489 INFO [main.py:798]
{rank 0/64} MD step = 101700 step time: 00:00:00.392432 Performance: 35.712 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:56:07,082 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 138.81 5531.8 15214 -9682.2 -9682.2 5.0205 5.0076 2.2861 38546 2024-05-08 07:56:49,204 INFO [main.py:798]
{rank 0/64} MD step = 101800 step time: 00:00:00.393969 Performance: 35.712 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:57:01,146 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 139 5530.9 15235 -9703.9 -9703.9 5.0267 5.0135 2.2867 38539 2024-05-08 07:57:40,761 INFO [main.py:798]
{rank 0/64} MD step = 101900 step time: 00:00:00.403956 Performance: 35.709 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:57:46,944 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 139 5506.4 15235 -9728.1 -9728.1 5.0315 5.0172 2.2881 38591 2024-05-08 07:58:27,676 INFO [main.py:798]
{rank 0/64} MD step = 102000 step time: 00:00:00.408833 Performance: 35.711 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:58:33,791 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 141.83 5811.5 15545 -9733.2 -9733.2 5.0355 5.0226 2.2912 38602 2024-05-08 07:59:14,105 INFO [main.py:798]
{rank 0/64} MD step = 102100 step time: 00:00:00.386441 Performance: 35.712 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 07:59:20,132 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 138.06 5446.5 15131 -9684.6 -9684.6 5.0406 5.0264 2.2933 38661 2024-05-08 08:00:01,603 INFO [main.py:798]
{rank 0/64} MD step = 102200 step time: 00:00:00.414180 Performance: 35.713 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 08:00:08,287 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 140.31 5634.1 15379 -9744.4 -9744.4 5.0445 5.0317 2.2952 38695 2024-05-08 08:00:48,510 INFO [main.py:798]
{rank 0/64} MD step = 102300 step time: 00:00:00.402133 Performance: 35.714 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 08:00:54,067 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 139.62 5533.2 15302 -9769.1 -9769.1 5.0502 5.0388 2.2983 38730 2024-05-08 08:01:36,014 INFO [main.py:798]
{rank 0/64} MD step = 102400 step time: 00:00:00.393076 Performance: 35.714 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 08:01:42,678 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 139.86 5714 15329 -9615.3 -9615.3 5.055 5.0453 2.3004 38771 2024-05-08 08:02:23,086 INFO [main.py:798]
{rank 0/64} MD step = 102500 step time: 00:00:00.409024 Performance: 35.715 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 08:02:30,806 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 140.68 5817.5 15419 -9601.4 -9601.4 5.0607 5.0498 2.3021 38847 2024-05-08 08:03:11,181 INFO [main.py:798]
{rank 0/64} MD step = 102600 step time: 00:00:00.391899 Performance: 35.715 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 08:03:20,481 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 140.76 5724.2 15428 -9703.6 -9703.6 5.0661 5.0524 2.3048 38890 2024-05-08 08:03:59,062 INFO [main.py:798]
{rank 0/64} MD step = 102700 step time: 00:00:00.384452 Performance: 35.716 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 08:04:05,595 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 137.94 5407.7 15119 -9711.1 -9711.1 5.0713 5.0577 2.3075 38939 2024-05-08 08:04:46,035 INFO [main.py:798]
{rank 0/64} MD step = 102800 step time: 00:00:00.392361 Performance: 35.717 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 08:04:53,106 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 143.08 5908.9 15681 -9772.3 -9772.3 5.0783 5.0611 2.3092 38954 2024-05-08 08:05:33,771 INFO [main.py:798]
{rank 0/64} MD step = 102900 step time: 00:00:00.385513 Performance: 35.717 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 08:05:40,087 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 140.15 5650.8 15361 -9710.1 -9710.1 5.0831 5.068 2.311 39011 2024-05-08 08:06:20,651 INFO [main.py:798]
{rank 0/64} MD step = 103000 step time: 00:00:00.409753 Performance: 35.718 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 08:06:26,744 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 140.93 5635.3 15446 -9811.2 -9811.2 5.0881 5.0737 2.3142 39018 2024-05-08 08:07:07,370 INFO [main.py:798]
{rank 0/64} MD step = 103100 step time: 00:00:00.404342 Performance: 35.720 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 08:07:13,316 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 140.58 5701.8 15408 -9706.1 -9706.1 5.093 5.0773 2.3139 39093 2024-05-08 08:07:52,604 INFO [main.py:798]
{rank 0/64} MD step = 103200 step time: 00:00:00.373158 Performance: 35.722 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 08:08:01,614 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 140.14 5689.8 15360 -9670 -9670 5.0986 5.0837 2.3159 39122 2024-05-08 08:08:41,191 INFO [main.py:798]
{rank 0/64} MD step = 103300 step time: 00:00:00.414419 Performance: 35.722 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 08:08:47,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103300 20660 139.69 5669.4 15310 -9640.6 -9640.6 5.1025 5.0888 2.3168 39146 2024-05-08 08:09:27,832 INFO [main.py:798]
{rank 0/64} MD step = 103400 step time: 00:00:00.427722 Performance: 35.723 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 08:09:33,897 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 138.47 5465.8 15176 -9710.2 -9710.2 5.1078 5.0932 2.3183 39189 2024-05-08 08:10:12,174 INFO [main.py:798]
{rank 0/64} MD step = 103500 step time: 00:00:00.429211 Performance: 35.726 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 08:10:19,270 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103500 20700 141.09 5720.6 15464 -9743.5 -9743.5 5.1122 5.098 2.3213 39236 2024-05-08 08:10:59,518 INFO [main.py:798]
{rank 0/64} MD step = 103600 step time: 00:00:00.422629 Performance: 35.726 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:11:05,587 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 142.7 5921.5 15640 -9718.9 -9718.9 5.1166 5.1032 2.3228 39276 2024-05-08 08:11:45,833 INFO [main.py:798]
{rank 0/64} MD step = 103700 step time: 00:00:00.385211 Performance: 35.728 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:11:54,944 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 140.11 5766.2 15356 -9590.2 -9590.2 5.1213 5.1105 2.3242 39307 2024-05-08 08:12:34,668 INFO [main.py:798]
{rank 0/64} MD step = 103800 step time: 00:00:00.423482 Performance: 35.728 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:12:40,899 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 139.7 5579.6 15311 -9731.1 -9731.1 5.1271 5.1153 2.3274 39317 2024-05-08 08:13:20,372 INFO [main.py:798]
{rank 0/64} MD step = 103900 step time: 00:00:00.394540 Performance: 35.729 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:13:28,193 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 138.56 5557.7 15186 -9628.7 -9628.7 5.131 5.1198 2.3286 39375 2024-05-08 08:14:07,941 INFO [main.py:798]
{rank 0/64} MD step = 104000 step time: 00:00:00.391601 Performance: 35.730 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:14:15,090 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 140.13 5726.2 15359 -9632.6 -9632.6 5.1369 5.1259 2.3325 39431 2024-05-08 08:14:56,754 INFO [main.py:798]
{rank 0/64} MD step = 104100 step time: 00:00:00.410150 Performance: 35.730 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:15:08,841 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 141.33 5828.4 15490 -9662.1 -9662.1 5.1413 5.1304 2.3357 39451 2024-05-08 08:15:49,594 INFO [main.py:798]
{rank 0/64} MD step = 104200 step time: 00:00:00.396961 Performance: 35.727 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:15:56,826 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 139.81 5613.1 15323 -9710.2 -9710.2 5.148 5.1355 2.3385 39489 2024-05-08 08:16:36,584 INFO [main.py:798]
{rank 0/64} MD step = 104300 step time: 00:00:00.398591 Performance: 35.728 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:16:43,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104300 20860 139.98 5640.5 15342 -9701.2 -9701.2 5.1516 5.1407 2.3401 39543 2024-05-08 08:17:21,997 INFO [main.py:798]
{rank 0/64} MD step = 104400 step time: 00:00:00.405882 Performance: 35.730 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:17:27,730 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 137.57 5344 15077 -9733.5 -9733.5 5.1576 5.1454 2.343 39572 2024-05-08 08:18:08,116 INFO [main.py:798]
{rank 0/64} MD step = 104500 step time: 00:00:00.385556 Performance: 35.731 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:18:14,718 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 140.16 5589.1 15362 -9772.8 -9772.8 5.1606 5.1488 2.3443 39637 2024-05-08 08:18:55,139 INFO [main.py:798]
{rank 0/64} MD step = 104600 step time: 00:00:00.397809 Performance: 35.732 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:19:02,811 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 139.69 5590.5 15310 -9719.4 -9719.4 5.1645 5.1546 2.3463 39674 2024-05-08 08:19:43,408 INFO [main.py:798]
{rank 0/64} MD step = 104700 step time: 00:00:00.383137 Performance: 35.732 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:19:49,746 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 138.71 5465.9 15203 -9737 -9737 5.1705 5.1601 2.3487 39691 2024-05-08 08:20:30,461 INFO [main.py:798]
{rank 0/64} MD step = 104800 step time: 00:00:00.385345 Performance: 35.733 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:20:36,103 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 139 5412.3 15235 -9822.6 -9822.6 5.175 5.1642 2.3518 39701 2024-05-08 08:21:16,349 INFO [main.py:798]
{rank 0/64} MD step = 104900 step time: 00:00:00.369454 Performance: 35.735 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:21:20,694 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 139.75 5674.6 15316 -9641.7 -9641.7 5.1801 5.1687 2.354 39762 2024-05-08 08:22:01,888 INFO [main.py:798]
{rank 0/64} MD step = 105000 step time: 00:00:00.385309 Performance: 35.737 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:22:10,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105000 21000 139.31 5667.6 15269 -9601.1 -9601.1 5.1863 5.1726 2.3578 39816 2024-05-08 08:22:50,460 INFO [main.py:798]
{rank 0/64} MD step = 105100 step time: 00:00:00.453928 Performance: 35.737 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:22:56,545 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 138.34 5472 15163 -9690.6 -9690.6 5.1924 5.1773 2.3601 39829 2024-05-08 08:23:36,938 INFO [main.py:798]
{rank 0/64} MD step = 105200 step time: 00:00:00.413483 Performance: 35.738 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:23:46,239 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 140.26 5616.1 15373 -9756.7 -9756.7 5.1968 5.1826 2.3621 39837 2024-05-08 08:24:26,937 INFO [main.py:798]
{rank 0/64} MD step = 105300 step time: 00:00:00.426736 Performance: 35.737 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:24:32,969 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 138.2 5483.8 15147 -9662.8 -9662.8 5.2019 5.1859 2.3633 39885 2024-05-08 08:25:13,413 INFO [main.py:798]
{rank 0/64} MD step = 105400 step time: 00:00:00.431397 Performance: 35.738 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:25:20,036 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 140.51 5818.2 15400 -9581.5 -9581.5 5.2059 5.1918 2.365 39915 2024-05-08 08:25:59,324 INFO [main.py:798]
{rank 0/64} MD step = 105500 step time: 00:00:00.398806 Performance: 35.740 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:26:08,404 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 140.61 5782.9 15411 -9628.5 -9628.5 5.2137 5.1983 2.3669 39954 2024-05-08 08:26:49,283 INFO [main.py:798]
{rank 0/64} MD step = 105600 step time: 00:00:00.402355 Performance: 35.739 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:26:57,641 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 141.65 5727.3 15525 -9797.4 -9797.4 5.2179 5.2029 2.3689 39981 2024-05-08 08:27:37,926 INFO [main.py:798]
{rank 0/64} MD step = 105700 step time: 00:00:00.404523 Performance: 35.739 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:27:44,762 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 141.8 5913.1 15541 -9628 -9628 5.2228 5.2092 2.3722 40008 2024-05-08 08:28:27,193 INFO [main.py:798]
{rank 0/64} MD step = 105800 step time: 00:00:00.422361 Performance: 35.738 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:28:34,224 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 139.46 5780.9 15285 -9504.1 -9504.1 5.227 5.214 2.3737 40042 2024-05-08 08:29:15,229 INFO [main.py:798]
{rank 0/64} MD step = 105900 step time: 00:00:00.396274 Performance: 35.738 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:29:24,402 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 139.22 5663.9 15258 -9594.3 -9594.3 5.2318 5.2188 2.3773 40057 2024-05-08 08:30:04,888 INFO [main.py:798]
{rank 0/64} MD step = 106000 step time: 00:00:00.379867 Performance: 35.737 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:30:11,349 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 142.64 5939.5 15633 -9694 -9694 5.2367 5.222 2.3816 40137 2024-05-08 08:30:51,067 INFO [main.py:798]
{rank 0/64} MD step = 106100 step time: 00:00:00.381532 Performance: 35.739 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:30:59,412 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 139.22 5570.4 15258 -9687.8 -9687.8 5.2411 5.227 2.3825 40150 2024-05-08 08:31:38,998 INFO [main.py:798]
{rank 0/64} MD step = 106200 step time: 00:00:00.388827 Performance: 35.739 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 08:31:43,492 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 138.95 5485.2 15229 -9744.1 -9744.1 5.2461 5.2339 2.3837 40181 2024-05-08 08:32:24,414 INFO [main.py:798]
{rank 0/64} MD step = 106300 step time: 00:00:00.421826 Performance: 35.741 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-08 08:32:31,498 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 139.32 5591.1 15269 -9678.1 -9678.1 5.2506 5.239 2.3867 40227 2024-05-08 08:33:10,831 INFO [main.py:798]
{rank 0/64} MD step = 106400 step time: 00:00:00.421871 Performance: 35.742 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-08 08:33:20,105 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 139.11 5497.1 15246 -9749.3 -9749.3 5.2543 5.2448 2.3886 40259 2024-05-08 08:33:58,209 INFO [main.py:798]
{rank 0/64} MD step = 106500 step time: 00:00:00.425561 Performance: 35.743 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-08 08:34:07,943 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 138.85 5488.5 15218 -9729.2 -9729.2 5.2591 5.249 2.391 40305 2024-05-08 08:34:48,598 INFO [main.py:798]
{rank 0/64} MD step = 106600 step time: 00:00:00.423576 Performance: 35.742 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-08 08:34:54,333 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 141.67 5872.6 15527 -9654.1 -9654.1 5.265 5.2552 2.3943 40334 2024-05-08 08:35:35,093 INFO [main.py:798]
{rank 0/64} MD step = 106700 step time: 00:00:00.410136 Performance: 35.743 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-08 08:35:40,408 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 139.67 5588.5 15308 -9719 -9719 5.2693 5.2599 2.3959 40360 2024-05-08 08:36:21,060 INFO [main.py:798]
{rank 0/64} MD step = 106800 step time: 00:00:00.402867 Performance: 35.745 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:36:27,784 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 139.95 5530.5 15339 -9808.2 -9808.2 5.2752 5.2644 2.3974 40381 2024-05-08 08:37:07,974 INFO [main.py:798]
{rank 0/64} MD step = 106900 step time: 00:00:00.392173 Performance: 35.746 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:37:14,712 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 140.81 5737.6 15433 -9695.9 -9695.9 5.2766 5.2699 2.3983 40417 2024-05-08 08:37:54,730 INFO [main.py:798]
{rank 0/64} MD step = 107000 step time: 00:00:00.420059 Performance: 35.747 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:38:00,715 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 143.15 5977.6 15690 -9712.3 -9712.3 5.281 5.2731 2.3982 40484 2024-05-08 08:38:39,991 INFO [main.py:798]
{rank 0/64} MD step = 107100 step time: 00:00:00.409198 Performance: 35.749 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:38:50,798 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 140.34 5596.9 15381 -9784.1 -9784.1 5.2872 5.2765 2.402 40511 2024-05-08 08:39:31,385 INFO [main.py:798]
{rank 0/64} MD step = 107200 step time: 00:00:00.435888 Performance: 35.747 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:39:38,685 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 140.45 5732.8 15394 -9661 -9661 5.2916 5.2835 2.4034 40531 2024-05-08 08:40:17,543 INFO [main.py:798]
{rank 0/64} MD step = 107300 step time: 00:00:00.399946 Performance: 35.748 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:40:23,283 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 140.35 5788 15382 -9594 -9594 5.2974 5.2867 2.4056 40588 2024-05-08 08:41:02,827 INFO [main.py:798]
{rank 0/64} MD step = 107400 step time: 00:00:00.380746 Performance: 35.750 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:41:08,893 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 140.14 5700.3 15359 -9659 -9659 5.3027 5.2906 2.4084 40632 2024-05-08 08:41:51,017 INFO [main.py:798]
{rank 0/64} MD step = 107500 step time: 00:00:00.403960 Performance: 35.750 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:41:58,171 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 139.99 5668.8 15343 -9674.1 -9674.1 5.3093 5.2968 2.4109 40697 2024-05-08 08:42:38,556 INFO [main.py:798]
{rank 0/64} MD step = 107600 step time: 00:00:00.394978 Performance: 35.751 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:42:44,241 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 138.59 5588.4 15190 -9601.7 -9601.7 5.3128 5.302 2.4129 40722 2024-05-08 08:43:24,694 INFO [main.py:798]
{rank 0/64} MD step = 107700 step time: 00:00:00.408206 Performance: 35.752 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:43:30,568 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 139.32 5753.9 15270 -9516.1 -9516.1 5.3158 5.3074 2.4162 40717 2024-05-08 08:44:10,904 INFO [main.py:798]
{rank 0/64} MD step = 107800 step time: 00:00:00.419662 Performance: 35.754 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:44:16,918 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 140.24 5545.2 15371 -9825.8 -9825.8 5.3213 5.3118 2.4172 40780 2024-05-08 08:44:55,951 INFO [main.py:798]
{rank 0/64} MD step = 107900 step time: 00:00:00.409733 Performance: 35.756 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:45:02,315 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 140.21 5663.1 15367 -9704.1 -9704.1 5.326 5.318 2.4202 40802 2024-05-08 08:45:41,916 INFO [main.py:798]
{rank 0/64} MD step = 108000 step time: 00:00:00.407327 Performance: 35.758 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:45:47,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108000 21600 136.9 5320.4 15004 -9683.8 -9683.8 5.3316 5.3228 2.4224 40851 2024-05-08 08:46:28,848 INFO [main.py:798]
{rank 0/64} MD step = 108100 step time: 00:00:00.422092 Performance: 35.759 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:46:45,727 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 140.08 5784.4 15353 -9568.8 -9568.8 5.3345 5.3283 2.4234 40878 2024-05-08 08:47:28,714 INFO [main.py:798]
{rank 0/64} MD step = 108200 step time: 00:00:00.421639 Performance: 35.751 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:47:34,890 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 138.13 5334.1 15140 -9805.5 -9805.5 5.3385 5.333 2.4264 40884 2024-05-08 08:48:16,074 INFO [main.py:798]
{rank 0/64} MD step = 108300 step time: 00:00:00.368729 Performance: 35.752 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:48:23,095 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 141.78 5702.2 15539 -9836.9 -9836.9 5.3432 5.3379 2.4295 40903 2024-05-08 08:49:03,796 INFO [main.py:798]
{rank 0/64} MD step = 108400 step time: 00:00:00.388882 Performance: 35.752 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:49:14,793 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 139.28 5427.8 15265 -9837.1 -9837.1 5.3482 5.344 2.4316 40957 2024-05-08 08:49:55,209 INFO [main.py:798]
{rank 0/64} MD step = 108500 step time: 00:00:00.405084 Performance: 35.750 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:50:07,193 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 139.08 5265.4 15243 -9977.7 -9977.7 5.3538 5.3499 2.4334 40992 2024-05-08 08:50:45,541 INFO [main.py:798]
{rank 0/64} MD step = 108600 step time: 00:00:00.459913 Performance: 35.748 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:50:54,206 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 139.04 5457.5 15238 -9781 -9781 5.3572 5.3557 2.4342 41040 2024-05-08 08:51:34,321 INFO [main.py:798]
{rank 0/64} MD step = 108700 step time: 00:00:00.438421 Performance: 35.748 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:51:43,548 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 141.28 5810.7 15485 -9674.2 -9674.2 5.3627 5.3609 2.4373 41085 2024-05-08 08:52:22,888 INFO [main.py:798]
{rank 0/64} MD step = 108800 step time: 00:00:00.387155 Performance: 35.748 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:52:28,795 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 138.92 5641.3 15226 -9584.4 -9584.4 5.366 5.3655 2.4401 41119 2024-05-08 08:53:08,862 INFO [main.py:798]
{rank 0/64} MD step = 108900 step time: 00:00:00.443158 Performance: 35.750 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:53:18,986 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 140.35 5808.8 15383 -9573.9 -9573.9 5.3748 5.3707 2.4438 41149 2024-05-08 08:53:59,546 INFO [main.py:798]
{rank 0/64} MD step = 109000 step time: 00:00:00.385794 Performance: 35.748 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:54:04,378 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 140.03 5687 15348 -9660.7 -9660.7 5.3799 5.3764 2.4465 41151 2024-05-08 08:54:45,920 INFO [main.py:798]
{rank 0/64} MD step = 109100 step time: 00:00:00.374100 Performance: 35.749 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:54:53,133 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 139.96 5560.8 15340 -9779.3 -9779.3 5.3844 5.3811 2.449 41191 2024-05-08 08:55:33,201 INFO [main.py:798]
{rank 0/64} MD step = 109200 step time: 00:00:00.382863 Performance: 35.750 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:55:40,004 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 139.75 5562.4 15317 -9754.7 -9754.7 5.3903 5.3878 2.4527 41204 2024-05-08 08:56:20,337 INFO [main.py:798]
{rank 0/64} MD step = 109300 step time: 00:00:00.392699 Performance: 35.751 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:56:25,717 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 139.7 5580 15312 -9731.8 -9731.8 5.3944 5.392 2.4541 41228 2024-05-08 08:57:05,075 INFO [main.py:798]
{rank 0/64} MD step = 109400 step time: 00:00:00.381743 Performance: 35.753 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:57:13,240 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 141.56 5828.6 15516 -9686.9 -9686.9 5.3996 5.3967 2.457 41283 2024-05-08 08:57:53,023 INFO [main.py:798]
{rank 0/64} MD step = 109500 step time: 00:00:00.395170 Performance: 35.754 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:57:57,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109500 21900 138.59 5386.5 15189 -9802.7 -9802.7 5.4049 5.4012 2.461 41309 2024-05-08 08:58:37,804 INFO [main.py:798]
{rank 0/64} MD step = 109600 step time: 00:00:00.409314 Performance: 35.756 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:58:43,473 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 140.25 5542.3 15372 -9829.6 -9829.6 5.4102 5.4064 2.4637 41335 2024-05-08 08:59:23,648 INFO [main.py:798]
{rank 0/64} MD step = 109700 step time: 00:00:00.403380 Performance: 35.758 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 08:59:28,718 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109700 21940 139.98 5608.4 15342 -9733.2 -9733.2 5.4142 5.4105 2.4652 41377 2024-05-08 09:00:09,775 INFO [main.py:798]
{rank 0/64} MD step = 109800 step time: 00:00:00.384938 Performance: 35.759 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 09:00:15,980 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 140.02 5730.1 15346 -9616.3 -9616.3 5.4196 5.4152 2.4672 41399 2024-05-08 09:00:55,739 INFO [main.py:798]
{rank 0/64} MD step = 109900 step time: 00:00:00.378782 Performance: 35.761 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 09:01:03,110 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 139.2 5640.8 15257 -9616.2 -9616.2 5.4254 5.42 2.4684 41464 2024-05-08 09:01:43,029 INFO [main.py:798]
{rank 0/64} MD step = 110000 step time: 00:00:00.393963 Performance: 35.761 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 09:01:51,035 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 140.04 5733.5 15348 -9614.7 -9614.7 5.4299 5.4245 2.4713 41482 2024-05-08 09:02:31,138 INFO [main.py:798]
{rank 0/64} MD step = 110100 step time: 00:00:00.394868 Performance: 35.762 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 09:02:36,740 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 141.31 5738.1 15488 -9749.4 -9749.4 5.4348 5.4281 2.4749 41504 2024-05-08 09:03:16,338 INFO [main.py:798]
{rank 0/64} MD step = 110200 step time: 00:00:00.377152 Performance: 35.764 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 09:03:24,456 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 140.95 5742.4 15449 -9706.3 -9706.3 5.4388 5.4327 2.4786 41531 2024-05-08 09:04:04,181 INFO [main.py:798]
{rank 0/64} MD step = 110300 step time: 00:00:00.397767 Performance: 35.764 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 09:04:10,447 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 140.18 5666.7 15364 -9697.6 -9697.6 5.4437 5.4368 2.4797 41585 2024-05-08 09:04:49,781 INFO [main.py:798]
{rank 0/64} MD step = 110400 step time: 00:00:00.437226 Performance: 35.766 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 09:04:56,175 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 139.66 5653.5 15307 -9653.8 -9653.8 5.45 5.4407 2.4821 41607 2024-05-08 09:05:35,663 INFO [main.py:798]
{rank 0/64} MD step = 110500 step time: 00:00:00.404776 Performance: 35.767 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 09:05:42,779 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 138.54 5462 15185 -9722.5 -9722.5 5.4557 5.4457 2.4839 41628 2024-05-08 09:06:23,234 INFO [main.py:798]
{rank 0/64} MD step = 110600 step time: 00:00:00.441456 Performance: 35.768 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 09:06:27,887 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 141.23 5872.7 15479 -9606.5 -9606.5 5.462 5.4495 2.4862 41697 2024-05-08 09:07:09,803 INFO [main.py:798]
{rank 0/64} MD step = 110700 step time: 00:00:00.393420 Performance: 35.769 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 09:07:15,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110700 22140 138.94 5528.4 15228 -9699.3 -9699.3 5.4658 5.4543 2.4869 41719 2024-05-08 09:07:54,850 INFO [main.py:798]
{rank 0/64} MD step = 110800 step time: 00:00:00.370699 Performance: 35.771 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 09:07:58,253 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 139.65 5513.2 15306 -9793.2 -9793.2 5.4707 5.458 2.4894 41767 2024-05-08 09:08:39,178 INFO [main.py:798]
{rank 0/64} MD step = 110900 step time: 00:00:00.345166 Performance: 35.774 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 09:08:46,871 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 140.72 5794 15423 -9629.5 -9629.5 5.4758 5.4618 2.4904 41787 2024-05-08 09:09:26,661 INFO [main.py:798]
{rank 0/64} MD step = 111000 step time: 00:00:00.378007 Performance: 35.774 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 09:09:33,081 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 138.54 5614.8 15184 -9569.4 -9569.4 5.4796 5.4664 2.4917 41812 2024-05-08 09:10:13,895 INFO [main.py:798]
{rank 0/64} MD step = 111100 step time: 00:00:00.368311 Performance: 35.775 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 09:10:20,080 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 139.3 5587.9 15267 -9679.6 -9679.6 5.4832 5.4729 2.4931 41849 2024-05-08 09:11:00,545 INFO [main.py:798]
{rank 0/64} MD step = 111200 step time: 00:00:00.357717 Performance: 35.776 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 09:11:06,606 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 138.82 5582.9 15215 -9632 -9632 5.4886 5.4782 2.4949 41880 2024-05-08 09:11:46,862 INFO [main.py:798]
{rank 0/64} MD step = 111300 step time: 00:00:00.398106 Performance: 35.778 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 09:11:54,451 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 137.26 5322.6 15043 -9720.7 -9720.7 5.4924 5.4844 2.4978 41940 2024-05-08 09:12:34,453 INFO [main.py:798]
{rank 0/64} MD step = 111400 step time: 00:00:00.387919 Performance: 35.778 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 09:12:42,340 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 141.15 5696.7 15471 -9773.9 -9773.9 5.4972 5.4888 2.4983 41937 2024-05-08 09:13:22,301 INFO [main.py:798]
{rank 0/64} MD step = 111500 step time: 00:00:00.370762 Performance: 35.778 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 09:13:27,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111500 22300 140.31 5672.8 15378 -9705.1 -9705.1 5.5006 5.4953 2.4999 42011 2024-05-08 09:14:07,117 INFO [main.py:798]
{rank 0/64} MD step = 111600 step time: 00:00:00.366867 Performance: 35.781 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 09:14:12,637 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 140.49 5703.1 15398 -9694.6 -9694.6 5.5066 5.4994 2.503 42070 2024-05-08 09:14:53,780 INFO [main.py:798]
{rank 0/64} MD step = 111700 step time: 00:00:00.366611 Performance: 35.782 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 09:15:01,437 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 140.75 5731.6 15427 -9695.2 -9695.2 5.5117 5.5046 2.5064 42078 2024-05-08 09:15:42,222 INFO [main.py:798]
{rank 0/64} MD step = 111800 step time: 00:00:00.379619 Performance: 35.782 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 09:15:47,875 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 139.91 5577.8 15334 -9756.2 -9756.2 5.5162 5.5099 2.5103 42098 2024-05-08 09:16:28,738 INFO [main.py:798]
{rank 0/64} MD step = 111900 step time: 00:00:00.372495 Performance: 35.783 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 09:16:35,789 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 138.98 5586.4 15232 -9645.6 -9645.6 5.5195 5.5146 2.5125 42154 2024-05-08 09:17:14,718 INFO [main.py:798]
{rank 0/64} MD step = 112000 step time: 00:00:00.401438 Performance: 35.784 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 09:17:20,690 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 139.83 5716.5 15326 -9609.6 -9609.6 5.5261 5.5192 2.5157 42199 2024-05-08 09:18:00,693 INFO [main.py:798]
{rank 0/64} MD step = 112100 step time: 00:00:00.388249 Performance: 35.786 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 09:18:07,769 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 138.69 5450.4 15201 -9750.1 -9750.1 5.5285 5.5249 2.5168 42199 2024-05-08 09:18:48,310 INFO [main.py:798]
{rank 0/64} MD step = 112200 step time: 00:00:00.375011 Performance: 35.786 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 09:18:54,861 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 141.95 5890.2 15558 -9667.9 -9667.9 5.5324 5.5307 2.5184 42238 2024-05-08 09:19:35,176 INFO [main.py:798]
{rank 0/64} MD step = 112300 step time: 00:00:00.384830 Performance: 35.787 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 09:19:41,039 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 140.99 5762.6 15452 -9689.6 -9689.6 5.5361 5.537 2.5203 42295 2024-05-08 09:20:21,343 INFO [main.py:798]
{rank 0/64} MD step = 112400 step time: 00:00:00.372593 Performance: 35.789 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 09:20:27,372 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 139.76 5596.5 15317 -9720.9 -9720.9 5.5417 5.5435 2.5238 42314 2024-05-08 09:21:06,599 INFO [main.py:798]
{rank 0/64} MD step = 112500 step time: 00:00:00.406335 Performance: 35.791 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 09:21:13,057 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 140.68 5903.3 15418 -9515.2 -9515.2 5.5461 5.551 2.5258 42344 2024-05-08 09:21:52,861 INFO [main.py:798]
{rank 0/64} MD step = 112600 step time: 00:00:00.369754 Performance: 35.792 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 09:21:59,781 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 140.61 5648.6 15411 -9762.3 -9762.3 5.5522 5.5564 2.5271 42395 2024-05-08 09:22:41,112 INFO [main.py:798]
{rank 0/64} MD step = 112700 step time: 00:00:00.344331 Performance: 35.792 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 09:22:48,458 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 139.85 5574.4 15328 -9753.4 -9753.4 5.5576 5.5608 2.5296 42449 2024-05-08 09:23:27,821 INFO [main.py:798]
{rank 0/64} MD step = 112800 step time: 00:00:00.377012 Performance: 35.793 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 09:24:38,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112800 22560 141.97 5758.7 15560 -9801.6 -9801.6 5.5634 5.5665 2.5312 42459 2024-05-08 09:25:18,314 INFO [main.py:798]
{rank 0/64} MD step = 112900 step time: 00:00:00.361786 Performance: 35.752 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 09:26:20,891 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 141 5689.6 15453 -9763.7 -9763.7 5.5695 5.5713 2.5317 42514 2024-05-08 09:26:59,185 INFO [main.py:798]
{rank 0/64} MD step = 113000 step time: 00:00:00.382300 Performance: 35.718 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 09:27:56,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113000 22600 138.27 5418 15155 -9737 -9737 5.5753 5.5768 2.5346 42527 2024-05-08 09:28:40,763 INFO [main.py:798]
{rank 0/64} MD step = 113100 step time: 00:00:00.388706 Performance: 35.683 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-08 09:29:39,294 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 139.05 5586.8 15241 -9653.7 -9653.7 5.5793 5.58 2.5353 42579 2024-05-08 09:30:17,313 INFO [main.py:798]
{rank 0/64} MD step = 113200 step time: 00:00:00.358554 Performance: 35.652 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-08 09:30:48,034 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 138.69 5711.9 15201 -9489 -9489 5.5852 5.5865 2.5376 42622 2024-05-08 09:31:44,342 INFO [main.py:798]
{rank 0/64} MD step = 113300 step time: 00:00:00.365737 Performance: 35.627 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-08 09:32:42,925 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 139.86 5588 15328 -9740.5 -9740.5 5.5891 5.5901 2.5414 42622 2024-05-08 09:33:19,846 INFO [main.py:798]
{rank 0/64} MD step = 113400 step time: 00:00:00.375536 Performance: 35.596 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-08 09:33:49,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113400 22680 141.47 5842.9 15505 -9662.6 -9662.6 5.5939 5.5948 2.5434 42676 2024-05-08 09:34:27,012 INFO [main.py:798]
{rank 0/64} MD step = 113500 step time: 00:00:00.375555 Performance: 35.584 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-08 09:35:00,700 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 136.53 5340.2 14964 -9624.1 -9624.1 5.5989 5.6011 2.5454 42736 2024-05-08 09:35:45,790 INFO [main.py:798]
{rank 0/64} MD step = 113600 step time: 00:00:00.366813 Performance: 35.565 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-08 09:36:07,753 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 141.08 5893.1 15463 -9569.7 -9569.7 5.603 5.6058 2.5483 42767 2024-05-08 09:36:45,236 INFO [main.py:798]
{rank 0/64} MD step = 113700 step time: 00:00:00.370879 Performance: 35.558 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-08 09:37:07,781 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 142.59 5882.1 15628 -9746.1 -9746.1 5.6061 5.6099 2.5511 42788 2024-05-08 09:37:54,605 INFO [main.py:798]
{rank 0/64} MD step = 113800 step time: 00:00:00.400852 Performance: 35.545 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-08 09:38:38,187 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 139.95 5620.3 15339 -9718.9 -9718.9 5.612 5.6147 2.554 42837 2024-05-08 09:39:17,005 INFO [main.py:798]
{rank 0/64} MD step = 113900 step time: 00:00:00.414373 Performance: 35.523 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-08 09:40:23,139 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 140.55 5827.2 15404 -9576.9 -9576.9 5.6174 5.6196 2.5556 42867 2024-05-08 09:41:10,653 INFO [main.py:798]
{rank 0/64} MD step = 114000 step time: 00:00:00.417132 Performance: 35.481 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-08 09:42:20,556 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 140.77 5767.6 15429 -9661.3 -9661.3 5.6221 5.624 2.5572 42906 2024-05-08 09:42:58,992 INFO [main.py:798]
{rank 0/64} MD step = 114100 step time: 00:00:00.406415 Performance: 35.443 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-08 09:43:45,604 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 139.08 5549.8 15243 -9693.3 -9693.3 5.6259 5.6313 2.557 42954 2024-05-08 09:44:23,383 INFO [main.py:798]
{rank 0/64} MD step = 114200 step time: 00:00:00.398123 Performance: 35.421 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-08 09:45:21,510 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 139.52 5686 15291 -9605.5 -9605.5 5.632 5.6358 2.5592 42997 2024-05-08 09:46:00,348 INFO [main.py:798]
{rank 0/64} MD step = 114300 step time: 00:00:00.365845 Performance: 35.390 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-08 09:47:11,525 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 140.96 5720.8 15450 -9728.7 -9728.7 5.6369 5.6423 2.5628 43021 2024-05-08 09:47:50,218 INFO [main.py:798]
{rank 0/64} MD step = 114400 step time: 00:00:00.364404 Performance: 35.351 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 09:48:17,089 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 139.27 5549 15264 -9715.1 -9715.1 5.6434 5.6476 2.5674 43047 2024-05-08 09:49:23,297 INFO [main.py:798]
{rank 0/64} MD step = 114500 step time: 00:00:00.389727 Performance: 35.324 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 09:51:18,831 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 138.89 5504.5 15222 -9717.7 -9717.7 5.6476 5.651 2.5705 43113 2024-05-08 09:51:56,151 INFO [main.py:798]
{rank 0/64} MD step = 114600 step time: 00:00:00.365027 Performance: 35.258 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 09:53:18,432 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 142.44 5913.7 15612 -9698.3 -9698.3 5.6517 5.6553 2.5719 43152 2024-05-08 09:54:14,269 INFO [main.py:798]
{rank 0/64} MD step = 114700 step time: 00:00:00.383015 Performance: 35.202 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 09:56:45,056 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 139.91 5580 15334 -9754.1 -9754.1 5.6569 5.6615 2.5741 43173 2024-05-08 09:57:49,101 INFO [main.py:798]
{rank 0/64} MD step = 114800 step time: 00:00:00.405428 Performance: 35.099 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 10:01:06,572 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 138.1 5438 15136 -9697.8 -9697.8 5.6631 5.6667 2.5751 43209 2024-05-08 10:02:18,822 INFO [main.py:798]
{rank 0/64} MD step = 114900 step time: 00:00:00.371447 Performance: 34.963 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-08 10:05:39,641 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 139.28 5601.9 15266 -9663.8 -9663.8 5.6671 5.672 2.5775 43268 2024-05-08 10:06:41,439 INFO [main.py:798]
{rank 0/64} MD step = 115000 step time: 00:00:00.349708 Performance: 34.832 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-08 10:09:12,421 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115000 23000 139.82 5560.1 15325 -9764.9 -9764.9 5.6708 5.6776 2.5789 43314 2024-05-08 10:10:10,699 INFO [main.py:798]
{rank 0/64} MD step = 115100 step time: 00:00:00.350704 Performance: 34.735 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-08 10:11:25,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115100 23020 141.64 5755.3 15524 -9768.6 -9768.6 5.6779 5.6812 2.5816 43290 2024-05-08 10:12:02,135 INFO [main.py:798]
{rank 0/64} MD step = 115200 step time: 00:00:00.356144 Performance: 34.698 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-08 10:13:32,275 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 139.13 5827 15249 -9421.6 -9421.6 5.6821 5.686 2.5837 43384 2024-05-08 10:14:11,419 INFO [main.py:798]
{rank 0/64} MD step = 115300 step time: 00:00:00.396645 Performance: 34.650 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 10:15:17,720 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 139.84 5461.7 15327 -9865 -9865 5.6855 5.6894 2.586 43377 2024-05-08 10:15:57,261 INFO [main.py:798]
{rank 0/64} MD step = 115400 step time: 00:00:00.351932 Performance: 34.616 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-08 10:17:11,514 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 141.34 5737.7 15491 -9753.4 -9753.4 5.6924 5.6937 2.5896 43458 2024-05-08 10:17:49,894 INFO [main.py:798]
{rank 0/64} MD step = 115500 step time: 00:00:00.416053 Performance: 34.579 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-08 10:19:33,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115500 23100 139.5 5523.2 15289 -9766 -9766 5.6962 5.6993 2.5928 43447 2024-05-08 10:20:15,913 INFO [main.py:798]
{rank 0/64} MD step = 115600 step time: 00:00:00.366419 Performance: 34.521 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-08 10:21:32,626 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 142.08 5862.7 15572 -9709.3 -9709.3 5.701 5.7035 2.5951 43488 2024-05-08 10:22:54,529 INFO [main.py:798]
{rank 0/64} MD step = 115700 step time: 00:00:00.378882 Performance: 34.457 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-08 10:24:22,312 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 140.31 5572.3 15379 -9806.2 -9806.2 5.7062 5.709 2.5947 43504 2024-05-08 10:25:04,769 INFO [main.py:798]
{rank 0/64} MD step = 115800 step time: 00:00:00.358640 Performance: 34.409 ns/day 0.697 hours/ns 1.991 steps/s 2024-05-08 10:25:54,954 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 139.43 5568.9 15281 -9712.5 -9712.5 5.7131 5.716 2.5983 43559 2024-05-08 10:27:11,293 INFO [main.py:798]
{rank 0/64} MD step = 115900 step time: 00:00:00.392823 Performance: 34.364 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-08 10:27:48,529 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 139.82 5495.9 15325 -9829.1 -9829.1 5.7176 5.718 2.6027 43589 2024-05-08 10:28:59,107 INFO [main.py:798]
{rank 0/64} MD step = 116000 step time: 00:00:00.357010 Performance: 34.330 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-08 10:30:12,930 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 139.85 5512.6 15328 -9815 -9815 5.7229 5.7229 2.6035 43634 2024-05-08 10:31:08,697 INFO [main.py:798]
{rank 0/64} MD step = 116100 step time: 00:00:00.375415 Performance: 34.284 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 10:33:35,040 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 141.83 5839.3 15544 -9705.2 -9705.2 5.729 5.7296 2.6046 43676 2024-05-08 10:34:14,051 INFO [main.py:798]
{rank 0/64} MD step = 116200 step time: 00:00:00.380237 Performance: 34.205 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 10:35:37,431 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 140.07 5639.5 15352 -9712.9 -9712.9 5.7314 5.734 2.6053 43712 2024-05-08 10:36:14,709 INFO [main.py:798]
{rank 0/64} MD step = 116300 step time: 00:00:00.352203 Performance: 34.164 ns/day 0.702 hours/ns 1.977 steps/s 2024-05-08 10:37:25,587 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 139.18 5717.8 15254 -9536.1 -9536.1 5.7375 5.7373 2.608 43769 2024-05-08 10:38:30,101 INFO [main.py:798]
{rank 0/64} MD step = 116400 step time: 00:00:00.385153 Performance: 34.115 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 10:39:18,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116400 23280 139.99 5719.4 15343 -9623.4 -9623.4 5.7404 5.7422 2.6105 43794 2024-05-08 10:39:55,170 INFO [main.py:798]
{rank 0/64} MD step = 116500 step time: 00:00:00.369339 Performance: 34.095 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 10:40:02,883 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 139.45 5557.7 15284 -9726.6 -9726.6 5.7455 5.7468 2.6148 43855 2024-05-08 10:40:41,794 INFO [main.py:798]
{rank 0/64} MD step = 116600 step time: 00:00:00.375344 Performance: 34.097 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 10:40:50,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116600 23320 139.97 5785 15341 -9555.5 -9555.5 5.7497 5.7514 2.6166 43899 2024-05-08 10:41:28,712 INFO [main.py:798]
{rank 0/64} MD step = 116700 step time: 00:00:00.365094 Performance: 34.100 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 10:41:45,867 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 139.43 5656.7 15282 -9624.9 -9624.9 5.7548 5.758 2.6191 43923 2024-05-08 10:42:27,176 INFO [main.py:798]
{rank 0/64} MD step = 116800 step time: 00:00:00.346579 Performance: 34.095 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 10:42:39,569 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 139.41 5610 15280 -9669.9 -9669.9 5.7597 5.7622 2.6227 43966 2024-05-08 10:43:18,348 INFO [main.py:798]
{rank 0/64} MD step = 116900 step time: 00:00:00.347853 Performance: 34.095 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 10:43:41,481 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 140.13 5687.8 15359 -9671.1 -9671.1 5.764 5.7671 2.624 44000 2024-05-08 10:44:20,767 INFO [main.py:798]
{rank 0/64} MD step = 117000 step time: 00:00:00.413556 Performance: 34.088 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 10:44:28,345 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 138.93 5577.9 15227 -9648.7 -9648.7 5.7679 5.7716 2.6247 44038 2024-05-08 10:45:07,997 INFO [main.py:798]
{rank 0/64} MD step = 117100 step time: 00:00:00.424068 Performance: 34.090 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 10:45:13,572 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 140.77 5761.9 15429 -9666.7 -9666.7 5.7722 5.7764 2.6265 44059 2024-05-08 10:45:53,463 INFO [main.py:798]
{rank 0/64} MD step = 117200 step time: 00:00:00.412488 Performance: 34.093 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 10:46:05,255 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 141.06 5690 15460 -9770.1 -9770.1 5.7768 5.7829 2.6289 44075 2024-05-08 10:46:45,660 INFO [main.py:798]
{rank 0/64} MD step = 117300 step time: 00:00:00.390588 Performance: 34.092 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 10:46:54,312 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 137.74 5325 15097 -9771.9 -9771.9 5.7819 5.7869 2.6335 44112 2024-05-08 10:47:33,616 INFO [main.py:798]
{rank 0/64} MD step = 117400 step time: 00:00:00.446319 Performance: 34.094 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 10:47:40,168 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 139.38 5544.5 15276 -9731.5 -9731.5 5.7857 5.793 2.6357 44166 2024-05-08 10:48:18,755 INFO [main.py:798]
{rank 0/64} MD step = 117500 step time: 00:00:00.423484 Performance: 34.097 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 10:48:27,285 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 141.25 5684.9 15481 -9796.2 -9796.2 5.7901 5.7986 2.6373 44187 2024-05-08 10:49:06,940 INFO [main.py:798]
{rank 0/64} MD step = 117600 step time: 00:00:00.396247 Performance: 34.098 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 10:49:13,041 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 141.23 5765.5 15479 -9713.4 -9713.4 5.7946 5.8036 2.6383 44236 2024-05-08 10:49:51,855 INFO [main.py:798]
{rank 0/64} MD step = 117700 step time: 00:00:00.421810 Performance: 34.102 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 10:49:58,682 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 139 5526.6 15234 -9707.8 -9707.8 5.8009 5.8104 2.6408 44292 2024-05-08 10:50:37,729 INFO [main.py:798]
{rank 0/64} MD step = 117800 step time: 00:00:00.405055 Performance: 34.104 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 10:50:43,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117800 23560 137.62 5332.5 15083 -9750.4 -9750.4 5.8045 5.8156 2.6427 44272 2024-05-08 10:51:24,254 INFO [main.py:798]
{rank 0/64} MD step = 117900 step time: 00:00:00.376468 Performance: 34.107 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 10:51:30,714 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 140.23 5754 15369 -9615.4 -9615.4 5.8082 5.8221 2.6456 44324 2024-05-08 10:52:09,838 INFO [main.py:798]
{rank 0/64} MD step = 118000 step time: 00:00:00.404661 Performance: 34.110 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 10:52:15,981 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 141.15 5897.7 15471 -9573 -9573 5.8145 5.8269 2.6458 44380 2024-05-08 10:52:53,206 INFO [main.py:798]
{rank 0/64} MD step = 118100 step time: 00:00:00.366258 Performance: 34.114 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 10:53:34,213 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 140.59 5687 15409 -9721.8 -9721.8 5.8188 5.8338 2.65 44400 2024-05-08 10:54:12,446 INFO [main.py:798]
{rank 0/64} MD step = 118200 step time: 00:00:00.400943 Performance: 34.097 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 10:54:18,573 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 140.26 5692.6 15373 -9680.2 -9680.2 5.8229 5.8382 2.6513 44456 2024-05-08 10:54:57,109 INFO [main.py:798]
{rank 0/64} MD step = 118300 step time: 00:00:00.382682 Performance: 34.101 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 10:55:12,425 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 138.45 5459.6 15174 -9714.8 -9714.8 5.8271 5.8435 2.6532 44507 2024-05-08 10:55:50,273 INFO [main.py:798]
{rank 0/64} MD step = 118400 step time: 00:00:00.398507 Performance: 34.100 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 10:56:12,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118400 23680 140.91 5777 15444 -9667.1 -9667.1 5.8318 5.8476 2.6551 44520 2024-05-08 10:56:51,624 INFO [main.py:798]
{rank 0/64} MD step = 118500 step time: 00:00:00.371023 Performance: 34.093 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 10:56:58,011 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 139.23 5600.3 15260 -9659.5 -9659.5 5.8354 5.8547 2.6556 44595 2024-05-08 10:57:38,615 INFO [main.py:798]
{rank 0/64} MD step = 118600 step time: 00:00:00.395806 Performance: 34.096 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 10:57:53,905 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 140.32 5617.3 15380 -9762.4 -9762.4 5.8392 5.859 2.6569 44597 2024-05-08 10:58:35,400 INFO [main.py:798]
{rank 0/64} MD step = 118700 step time: 00:00:00.334698 Performance: 34.092 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 10:58:44,794 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 141.09 5814.8 15464 -9649.1 -9649.1 5.8448 5.8647 2.6589 44645 2024-05-08 10:59:22,496 INFO [main.py:798]
{rank 0/64} MD step = 118800 step time: 00:00:00.364573 Performance: 34.094 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 10:59:28,270 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 140.07 5566.1 15351 -9785.4 -9785.4 5.8505 5.8695 2.6609 44686 2024-05-08 11:00:06,913 INFO [main.py:798]
{rank 0/64} MD step = 118900 step time: 00:00:00.384571 Performance: 34.098 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 11:00:13,078 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 139.73 5635.1 15314 -9679.4 -9679.4 5.854 5.8751 2.6651 44722 2024-05-08 11:00:52,467 INFO [main.py:798]
{rank 0/64} MD step = 119000 step time: 00:00:00.381364 Performance: 34.101 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 11:00:58,160 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 140.02 5594.5 15347 -9752.3 -9752.3 5.8594 5.8781 2.6671 44756 2024-05-08 11:01:38,017 INFO [main.py:798]
{rank 0/64} MD step = 119100 step time: 00:00:00.385766 Performance: 34.103 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 11:01:42,639 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 139.18 5576.4 15254 -9677.4 -9677.4 5.8639 5.8835 2.6692 44754 2024-05-08 11:02:22,632 INFO [main.py:798]
{rank 0/64} MD step = 119200 step time: 00:00:00.387344 Performance: 34.107 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 11:02:28,961 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 142.38 5794.6 15606 -9810.9 -9810.9 5.8688 5.8887 2.6725 44819 2024-05-08 11:03:08,934 INFO [main.py:798]
{rank 0/64} MD step = 119300 step time: 00:00:00.398572 Performance: 34.109 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 11:03:17,256 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 141.91 5803 15554 -9750.5 -9750.5 5.8736 5.8927 2.6762 44835 2024-05-08 11:03:56,603 INFO [main.py:798]
{rank 0/64} MD step = 119400 step time: 00:00:00.346998 Performance: 34.111 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 11:04:07,599 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 141.24 5838.1 15480 -9641.9 -9641.9 5.8774 5.8988 2.6778 44895 2024-05-08 11:04:46,610 INFO [main.py:798]
{rank 0/64} MD step = 119500 step time: 00:00:00.370754 Performance: 34.111 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 11:04:52,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119500 23900 140.24 5685.1 15370 -9685.4 -9685.4 5.8823 5.9031 2.6802 44915 2024-05-08 11:05:30,565 INFO [main.py:798]
{rank 0/64} MD step = 119600 step time: 00:00:00.344783 Performance: 34.115 ns/day 0.703 hours/ns 1.974 steps/s 2024-05-08 11:05:38,592 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 140.43 5858.6 15392 -9533.2 -9533.2 5.8892 5.9105 2.6818 44961 2024-05-08 11:06:19,039 INFO [main.py:798]
{rank 0/64} MD step = 119700 step time: 00:00:00.356916 Performance: 34.116 ns/day 0.703 hours/ns 1.974 steps/s 2024-05-08 11:06:26,870 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 139.9 5626.1 15333 -9706.7 -9706.7 5.8937 5.9132 2.6843 45009 2024-05-08 11:07:06,056 INFO [main.py:798]
{rank 0/64} MD step = 119800 step time: 00:00:00.420987 Performance: 34.118 ns/day 0.703 hours/ns 1.974 steps/s 2024-05-08 11:07:18,980 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 140.73 5677.3 15425 -9747.3 -9747.3 5.8986 5.9172 2.6884 45020 2024-05-08 11:07:59,488 INFO [main.py:798]
{rank 0/64} MD step = 119900 step time: 00:00:00.395434 Performance: 34.117 ns/day 0.703 hours/ns 1.974 steps/s 2024-05-08 11:08:06,186 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 138.92 5679.7 15226 -9546.4 -9546.4 5.9042 5.9227 2.6902 45089 2024-05-08 11:08:44,967 INFO [main.py:798]
{rank 0/64} MD step = 120000 step time: 00:00:00.378676 Performance: 34.120 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-08 11:08:52,942 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 138.96 5601.6 15231 -9629.1 -9629.1 5.9109 5.9278 2.6917 45096 2024-05-08 11:09:31,623 INFO [main.py:798]
{rank 0/64} MD step = 120100 step time: 00:00:00.380838 Performance: 34.122 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-08 11:09:38,722 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 139.96 5809.3 15340 -9530.2 -9530.2 5.9161 5.9327 2.695 45168 2024-05-08 11:10:16,506 INFO [main.py:798]
{rank 0/64} MD step = 120200 step time: 00:00:00.398552 Performance: 34.125 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-08 11:10:22,462 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 140.35 5757.8 15382 -9624.3 -9624.3 5.922 5.9374 2.699 45204 2024-05-08 11:11:02,003 INFO [main.py:798]
{rank 0/64} MD step = 120300 step time: 00:00:00.379072 Performance: 34.128 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-08 11:11:08,182 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 136.78 5330.1 14992 -9661.5 -9661.5 5.9275 5.9426 2.7022 45211 2024-05-08 11:11:46,377 INFO [main.py:798]
{rank 0/64} MD step = 120400 step time: 00:00:00.379690 Performance: 34.132 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-08 11:11:54,227 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 138.34 5513.7 15162 -9648.3 -9648.3 5.9347 5.9482 2.7051 45265 2024-05-08 11:12:32,447 INFO [main.py:798]
{rank 0/64} MD step = 120500 step time: 00:00:00.401925 Performance: 34.134 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-08 11:12:39,091 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 139.15 5550.5 15251 -9700.4 -9700.4 5.9413 5.9535 2.7063 45275 2024-05-08 11:13:17,024 INFO [main.py:798]
{rank 0/64} MD step = 120600 step time: 00:00:00.384813 Performance: 34.138 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 11:13:25,694 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 139.27 5585.3 15264 -9679.2 -9679.2 5.9456 5.9591 2.7093 45331 2024-05-08 11:14:04,544 INFO [main.py:798]
{rank 0/64} MD step = 120700 step time: 00:00:00.430268 Performance: 34.139 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 11:14:09,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120700 24140 139.54 5722.5 15294 -9571.7 -9571.7 5.9494 5.9636 2.7122 45354 2024-05-08 11:14:50,722 INFO [main.py:798]
{rank 0/64} MD step = 120800 step time: 00:00:00.457746 Performance: 34.142 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 11:14:57,158 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 141.34 5758.4 15492 -9733.2 -9733.2 5.9544 5.9675 2.7144 45391 2024-05-08 11:15:40,029 INFO [main.py:798]
{rank 0/64} MD step = 120900 step time: 00:00:00.439381 Performance: 34.142 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 11:15:46,463 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 139.16 5587.9 15252 -9664.4 -9664.4 5.9591 5.9728 2.7141 45450 2024-05-08 11:16:24,597 INFO [main.py:798]
{rank 0/64} MD step = 121000 step time: 00:00:00.387187 Performance: 34.146 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 11:16:31,139 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 140.54 5785.4 15403 -9618.1 -9618.1 5.9624 5.9778 2.717 45478 2024-05-08 11:17:08,819 INFO [main.py:798]
{rank 0/64} MD step = 121100 step time: 00:00:00.395595 Performance: 34.149 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 11:17:16,976 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 138.79 5572.9 15212 -9639 -9639 5.9679 5.9829 2.7207 45523 2024-05-08 11:17:55,792 INFO [main.py:798]
{rank 0/64} MD step = 121200 step time: 00:00:00.382986 Performance: 34.151 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 11:18:02,010 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 141.22 5800.3 15478 -9677.8 -9677.8 5.9748 5.9907 2.7224 45550 2024-05-08 11:18:40,761 INFO [main.py:798]
{rank 0/64} MD step = 121300 step time: 00:00:00.378445 Performance: 34.155 ns/day 0.703 hours/ns 1.977 steps/s 2024-05-08 11:18:46,738 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 139.55 5664.2 15295 -9631.2 -9631.2 5.9799 5.996 2.7242 45610 2024-05-08 11:19:26,471 INFO [main.py:798]
{rank 0/64} MD step = 121400 step time: 00:00:00.420134 Performance: 34.157 ns/day 0.703 hours/ns 1.977 steps/s 2024-05-08 11:19:33,137 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 139.95 5597.9 15338 -9740.3 -9740.3 5.9847 6.0008 2.7259 45642 2024-05-08 11:20:12,292 INFO [main.py:798]
{rank 0/64} MD step = 121500 step time: 00:00:00.403736 Performance: 34.160 ns/day 0.703 hours/ns 1.977 steps/s 2024-05-08 11:20:21,112 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 139.75 5435.8 15317 -9881.1 -9881.1 5.9885 6.0067 2.7288 45675 2024-05-08 11:21:01,663 INFO [main.py:798]
{rank 0/64} MD step = 121600 step time: 00:00:00.395649 Performance: 34.161 ns/day 0.703 hours/ns 1.977 steps/s 2024-05-08 11:21:11,064 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 140.48 5732.7 15397 -9664.5 -9664.5 5.9933 6.0119 2.7285 45735 2024-05-08 11:21:51,148 INFO [main.py:798]
{rank 0/64} MD step = 121700 step time: 00:00:00.372782 Performance: 34.161 ns/day 0.703 hours/ns 1.977 steps/s 2024-05-08 11:21:58,375 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 140.56 5779.4 15405 -9626 -9626 5.9965 6.0165 2.7308 45817 2024-05-08 11:22:37,963 INFO [main.py:798]
{rank 0/64} MD step = 121800 step time: 00:00:00.396860 Performance: 34.163 ns/day 0.703 hours/ns 1.977 steps/s 2024-05-08 11:22:47,138 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 140.81 5801.5 15433 -9631.9 -9631.9 6.002 6.0198 2.7334 45834 2024-05-08 11:23:26,634 INFO [main.py:798]
{rank 0/64} MD step = 121900 step time: 00:00:00.424355 Performance: 34.164 ns/day 0.702 hours/ns 1.977 steps/s 2024-05-08 11:23:34,316 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 139.21 5610.5 15257 -9646.7 -9646.7 6.005 6.0263 2.7362 45872 2024-05-08 11:24:13,964 INFO [main.py:798]
{rank 0/64} MD step = 122000 step time: 00:00:00.385693 Performance: 34.166 ns/day 0.702 hours/ns 1.977 steps/s 2024-05-08 11:24:20,285 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 138.85 5652.1 15218 -9565.9 -9565.9 6.0105 6.0299 2.7382 45890 2024-05-08 11:24:57,837 INFO [main.py:798]
{rank 0/64} MD step = 122100 step time: 00:00:00.366737 Performance: 34.170 ns/day 0.702 hours/ns 1.977 steps/s 2024-05-08 11:25:04,336 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 138.53 5641.9 15183 -9541 -9541 6.0151 6.0358 2.74 45941 2024-05-08 11:25:43,752 INFO [main.py:798]
{rank 0/64} MD step = 122200 step time: 00:00:00.370617 Performance: 34.172 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 11:25:55,467 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 139.72 5697.9 15313 -9615.4 -9615.4 6.0189 6.0406 2.7419 45942 2024-05-08 11:26:34,147 INFO [main.py:798]
{rank 0/64} MD step = 122300 step time: 00:00:00.390502 Performance: 34.173 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 11:26:40,266 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 137.97 5402.3 15122 -9719.8 -9719.8 6.023 6.0449 2.7436 45971 2024-05-08 11:27:20,064 INFO [main.py:798]
{rank 0/64} MD step = 122400 step time: 00:00:00.389130 Performance: 34.175 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 11:27:25,411 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 140.77 5895.9 15429 -9532.7 -9532.7 6.0277 6.0505 2.7427 46042 2024-05-08 11:28:03,969 INFO [main.py:798]
{rank 0/64} MD step = 122500 step time: 00:00:00.339411 Performance: 34.179 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 11:28:17,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122500 24500 136.88 5361.6 15002 -9640.8 -9640.8 6.0311 6.0584 2.7442 46094 2024-05-08 11:28:57,391 INFO [main.py:798]
{rank 0/64} MD step = 122600 step time: 00:00:00.370357 Performance: 34.177 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 11:29:04,430 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 138.79 5457.8 15212 -9753.9 -9753.9 6.0384 6.0625 2.7475 46097 2024-05-08 11:29:43,154 INFO [main.py:798]
{rank 0/64} MD step = 122700 step time: 00:00:00.359556 Performance: 34.180 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 11:29:49,689 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 140.39 5754.8 15386 -9631.6 -9631.6 6.044 6.0688 2.7488 46170 2024-05-08 11:30:26,711 INFO [main.py:798]
{rank 0/64} MD step = 122800 step time: 00:00:00.387617 Performance: 34.184 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 11:30:35,308 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 140.44 5657.8 15392 -9734.6 -9734.6 6.0491 6.0728 2.751 46190 2024-05-08 11:31:13,842 INFO [main.py:798]
{rank 0/64} MD step = 122900 step time: 00:00:00.373744 Performance: 34.186 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 11:31:20,240 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 139.97 5615.1 15341 -9725.8 -9725.8 6.0546 6.0779 2.752 46215 2024-05-08 11:31:59,904 INFO [main.py:798]
{rank 0/64} MD step = 123000 step time: 00:00:00.371098 Performance: 34.188 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 11:32:07,919 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 138.99 5689.6 15233 -9543.4 -9543.4 6.0597 6.0826 2.7552 46278 2024-05-08 11:32:47,167 INFO [main.py:798]
{rank 0/64} MD step = 123100 step time: 00:00:00.378254 Performance: 34.190 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 11:32:53,758 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 139.73 5651.3 15314 -9662.9 -9662.9 6.0637 6.0874 2.7573 46309 2024-05-08 11:33:34,899 INFO [main.py:798]
{rank 0/64} MD step = 123200 step time: 00:00:00.385743 Performance: 34.191 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 11:33:40,298 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 139.3 5495.6 15267 -9771.5 -9771.5 6.0684 6.091 2.7631 46352 2024-05-08 11:34:21,664 INFO [main.py:798]
{rank 0/64} MD step = 123300 step time: 00:00:00.388269 Performance: 34.193 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 11:34:29,884 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 139.05 5523 15240 -9717 -9717 6.074 6.0952 2.7646 46402 2024-05-08 11:35:09,085 INFO [main.py:798]
{rank 0/64} MD step = 123400 step time: 00:00:00.378650 Performance: 34.195 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 11:35:16,109 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 139.36 5577.7 15274 -9696.6 -9696.6 6.0784 6.0997 2.767 46445 2024-05-08 11:35:55,786 INFO [main.py:798]
{rank 0/64} MD step = 123500 step time: 00:00:00.362807 Performance: 34.197 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 11:36:02,501 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 140.95 5921.9 15448 -9526 -9526 6.0851 6.1057 2.7681 46486 2024-05-08 11:36:41,124 INFO [main.py:798]
{rank 0/64} MD step = 123600 step time: 00:00:00.403711 Performance: 34.200 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 11:36:48,324 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 140.26 5714.6 15372 -9657.7 -9657.7 6.0896 6.1092 2.7731 46521 2024-05-08 11:37:27,481 INFO [main.py:798]
{rank 0/64} MD step = 123700 step time: 00:00:00.373596 Performance: 34.202 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 11:37:40,156 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 139.73 5752.7 15314 -9561.7 -9561.7 6.0948 6.1146 2.7746 46559 2024-05-08 11:38:17,433 INFO [main.py:798]
{rank 0/64} MD step = 123800 step time: 00:00:00.347578 Performance: 34.203 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 11:38:23,602 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 137.34 5315.8 15053 -9736.9 -9736.9 6.0988 6.1191 2.7756 46593 2024-05-08 11:39:06,329 INFO [main.py:798]
{rank 0/64} MD step = 123900 step time: 00:00:00.325358 Performance: 34.204 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 11:39:20,940 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 140.76 5681 15428 -9747 -9747 6.1051 6.1239 2.7783 46626 2024-05-08 11:39:59,813 INFO [main.py:798]
{rank 0/64} MD step = 124000 step time: 00:00:00.381964 Performance: 34.202 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 11:40:06,207 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 139.12 5615.7 15248 -9632.3 -9632.3 6.1098 6.1296 2.7819 46700 2024-05-08 11:40:44,718 INFO [main.py:798]
{rank 0/64} MD step = 124100 step time: 00:00:00.389004 Performance: 34.205 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 11:40:50,653 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 140.97 5777.9 15451 -9672.7 -9672.7 6.1145 6.1369 2.7849 46714 2024-05-08 11:41:29,618 INFO [main.py:798]
{rank 0/64} MD step = 124200 step time: 00:00:00.406717 Performance: 34.208 ns/day 0.702 hours/ns 1.980 steps/s 2024-05-08 11:41:35,182 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 143.86 6112.8 15768 -9654.7 -9654.7 6.1183 6.1409 2.7861 46741 2024-05-08 11:42:15,042 INFO [main.py:798]
{rank 0/64} MD step = 124300 step time: 00:00:00.370008 Performance: 34.211 ns/day 0.702 hours/ns 1.980 steps/s 2024-05-08 11:42:22,571 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 139.78 5567 15321 -9753.5 -9753.5 6.1224 6.1473 2.7885 46772 2024-05-08 11:43:00,809 INFO [main.py:798]
{rank 0/64} MD step = 124400 step time: 00:00:00.362355 Performance: 34.213 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-08 11:43:09,116 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 140.3 5591.7 15378 -9785.9 -9785.9 6.1278 6.1529 2.7907 46791 2024-05-08 11:43:48,159 INFO [main.py:798]
{rank 0/64} MD step = 124500 step time: 00:00:00.354248 Performance: 34.215 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-08 11:43:53,789 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 138.48 5413.1 15178 -9764.5 -9764.5 6.1342 6.1578 2.79 46850 2024-05-08 11:44:33,507 INFO [main.py:798]
{rank 0/64} MD step = 124600 step time: 00:00:00.394638 Performance: 34.218 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-08 11:44:41,858 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 138.47 5474.1 15177 -9702.7 -9702.7 6.1368 6.1628 2.7916 46865 2024-05-08 11:45:20,563 INFO [main.py:798]
{rank 0/64} MD step = 124700 step time: 00:00:00.390343 Performance: 34.220 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-08 11:45:28,456 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 141.54 5801.2 15513 -9711.9 -9711.9 6.1438 6.1677 2.7933 46901 2024-05-08 11:46:07,201 INFO [main.py:798]
{rank 0/64} MD step = 124800 step time: 00:00:00.410561 Performance: 34.222 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-08 11:46:13,676 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 139.39 5467.4 15277 -9809.8 -9809.8 6.1493 6.1736 2.7933 46904 2024-05-08 11:46:53,019 INFO [main.py:798]
{rank 0/64} MD step = 124900 step time: 00:00:00.410767 Performance: 34.224 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-08 11:46:59,357 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 140.84 5738 15436 -9698 -9698 6.1547 6.1776 2.7962 46940 2024-05-08 11:47:38,759 INFO [main.py:798]
{rank 0/64} MD step = 125000 step time: 00:00:00.394723 Performance: 34.227 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-08 11:47:44,388 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 139.39 5577.9 15278 -9699.9 -9699.9 6.1585 6.1828 2.7972 47012 2024-05-08 11:48:22,642 INFO [main.py:798]
{rank 0/64} MD step = 125100 step time: 00:00:00.392903 Performance: 34.231 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-08 11:48:32,362 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 139.44 5511.3 15283 -9771.9 -9771.9 6.164 6.1866 2.7982 47035 2024-05-08 11:49:11,760 INFO [main.py:798]
{rank 0/64} MD step = 125200 step time: 00:00:00.407178 Performance: 34.231 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-08 11:49:17,628 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 138.79 5437 15211 -9774.4 -9774.4 6.1698 6.1938 2.7987 47082 2024-05-08 11:49:56,088 INFO [main.py:798]
{rank 0/64} MD step = 125300 step time: 00:00:00.408665 Performance: 34.235 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-08 11:50:03,118 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 140.72 5660.9 15423 -9762.3 -9762.3 6.1749 6.197 2.8003 47110 2024-05-08 11:50:40,719 INFO [main.py:798]
{rank 0/64} MD step = 125400 step time: 00:00:00.393288 Performance: 34.238 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-08 11:50:45,789 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 140.09 5694.9 15355 -9659.7 -9659.7 6.1797 6.2029 2.8032 47141 2024-05-08 11:51:25,752 INFO [main.py:798]
{rank 0/64} MD step = 125500 step time: 00:00:00.363488 Performance: 34.241 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 11:51:40,203 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 140.68 5707.6 15418 -9710.6 -9710.6 6.1838 6.21 2.8052 47183 2024-05-08 11:52:19,551 INFO [main.py:798]
{rank 0/64} MD step = 125600 step time: 00:00:00.396334 Performance: 34.239 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-08 11:52:28,519 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 140.89 5892.8 15441 -9548.6 -9548.6 6.1877 6.2162 2.808 47241 2024-05-08 11:53:06,319 INFO [main.py:798]
{rank 0/64} MD step = 125700 step time: 00:00:00.384898 Performance: 34.241 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 11:53:14,407 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 139.15 5569.6 15251 -9681 -9681 6.192 6.2213 2.8102 47274 2024-05-08 11:53:53,723 INFO [main.py:798]
{rank 0/64} MD step = 125800 step time: 00:00:00.387019 Performance: 34.243 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 11:53:59,754 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 138.96 5574.2 15231 -9656.4 -9656.4 6.1973 6.2241 2.812 47307 2024-05-08 11:54:37,329 INFO [main.py:798]
{rank 0/64} MD step = 125900 step time: 00:00:00.416299 Performance: 34.246 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 11:54:43,649 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 140.27 5643.7 15373 -9729.7 -9729.7 6.2027 6.2297 2.8145 47337 2024-05-08 11:55:23,433 INFO [main.py:798]
{rank 0/64} MD step = 126000 step time: 00:00:00.424937 Performance: 34.249 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 11:55:34,036 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 141.18 5811.4 15474 -9662.2 -9662.2 6.2071 6.2358 2.8173 47393 2024-05-08 11:56:12,296 INFO [main.py:798]
{rank 0/64} MD step = 126100 step time: 00:00:00.410622 Performance: 34.250 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 11:56:16,782 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 139.44 5576.4 15283 -9707 -9707 6.2122 6.242 2.8193 47440 2024-05-08 11:56:57,039 INFO [main.py:798]
{rank 0/64} MD step = 126200 step time: 00:00:00.401857 Performance: 34.253 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 11:57:04,531 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 141.01 5753.8 15455 -9701 -9701 6.2173 6.2464 2.8217 47493 2024-05-08 11:57:42,261 INFO [main.py:798]
{rank 0/64} MD step = 126300 step time: 00:00:00.384337 Performance: 34.255 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 11:57:51,787 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 139.7 5563.7 15311 -9747.6 -9747.6 6.2227 6.2496 2.8231 47525 2024-05-08 11:58:30,832 INFO [main.py:798]
{rank 0/64} MD step = 126400 step time: 00:00:00.404822 Performance: 34.256 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 11:58:36,362 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 140.86 5796.9 15438 -9641.4 -9641.4 6.2284 6.2545 2.8247 47566 2024-05-08 11:59:14,932 INFO [main.py:798]
{rank 0/64} MD step = 126500 step time: 00:00:00.367343 Performance: 34.260 ns/day 0.701 hours/ns 1.983 steps/s 2024-05-08 11:59:20,296 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 140.96 5703.6 15449 -9745.3 -9745.3 6.2346 6.2588 2.8253 47589 2024-05-08 11:59:59,083 INFO [main.py:798]
{rank 0/64} MD step = 126600 step time: 00:00:00.361663 Performance: 34.263 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 12:00:07,211 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 139.46 5554.4 15285 -9730.8 -9730.8 6.2391 6.2639 2.8274 47602 2024-05-08 12:00:45,207 INFO [main.py:798]
{rank 0/64} MD step = 126700 step time: 00:00:00.406879 Performance: 34.266 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 12:00:51,991 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 140.07 5576.2 15351 -9775.2 -9775.2 6.2459 6.2714 2.8294 47614 2024-05-08 12:01:30,781 INFO [main.py:798]
{rank 0/64} MD step = 126800 step time: 00:00:00.402301 Performance: 34.268 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 12:01:37,237 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 140.63 5617.4 15413 -9795.6 -9795.6 6.2503 6.2764 2.833 47701 2024-05-08 12:02:17,093 INFO [main.py:798]
{rank 0/64} MD step = 126900 step time: 00:00:00.404795 Performance: 34.270 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 12:02:24,754 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 140.48 5655.3 15397 -9741.8 -9741.8 6.2568 6.2818 2.836 47700 2024-05-08 12:03:03,411 INFO [main.py:798]
{rank 0/64} MD step = 127000 step time: 00:00:00.403878 Performance: 34.273 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 12:03:08,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127000 25400 138.51 5366.6 15181 -9814.4 -9814.4 6.2623 6.285 2.8393 47762 2024-05-08 12:03:48,064 INFO [main.py:798]
{rank 0/64} MD step = 127100 step time: 00:00:00.384835 Performance: 34.276 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 12:03:55,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127100 25420 137.22 5251.6 15040 -9788 -9788 6.2675 6.2897 2.8406 47816 2024-05-08 12:04:35,147 INFO [main.py:798]
{rank 0/64} MD step = 127200 step time: 00:00:00.410260 Performance: 34.277 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 12:04:41,985 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 138.51 5466.7 15181 -9714.3 -9714.3 6.273 6.2942 2.8413 47839 2024-05-08 12:05:20,225 INFO [main.py:798]
{rank 0/64} MD step = 127300 step time: 00:00:00.408464 Performance: 34.280 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 12:05:27,579 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 140.1 5567.1 15356 -9788.5 -9788.5 6.2805 6.2996 2.8446 47872 2024-05-08 12:06:06,092 INFO [main.py:798]
{rank 0/64} MD step = 127400 step time: 00:00:00.395552 Performance: 34.283 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 12:06:10,168 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 138.33 5499.2 15162 -9662.4 -9662.4 6.2863 6.3062 2.8474 47889 2024-05-08 12:06:49,618 INFO [main.py:798]
{rank 0/64} MD step = 127500 step time: 00:00:00.396289 Performance: 34.286 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 12:06:58,628 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 140.45 5673.9 15393 -9719.1 -9719.1 6.2902 6.3122 2.851 47928 2024-05-08 12:07:36,907 INFO [main.py:798]
{rank 0/64} MD step = 127600 step time: 00:00:00.396557 Performance: 34.288 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 12:07:44,578 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 139.93 5837.3 15337 -9499.2 -9499.2 6.2949 6.3173 2.8549 48008 2024-05-08 12:08:23,274 INFO [main.py:798]
{rank 0/64} MD step = 127700 step time: 00:00:00.384073 Performance: 34.290 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 12:08:27,763 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 140.34 5580.3 15382 -9801.2 -9801.2 6.2999 6.3203 2.8551 48029 2024-05-08 12:09:08,226 INFO [main.py:798]
{rank 0/64} MD step = 127800 step time: 00:00:00.398781 Performance: 34.293 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-08 12:09:16,954 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 140.88 5760.1 15441 -9680.8 -9680.8 6.3055 6.3256 2.8571 48065 2024-05-08 12:09:56,703 INFO [main.py:798]
{rank 0/64} MD step = 127900 step time: 00:00:00.413213 Performance: 34.294 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-08 12:10:04,061 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 140.83 5767.3 15435 -9667.7 -9667.7 6.3111 6.3289 2.8593 48115 2024-05-08 12:10:44,296 INFO [main.py:798]
{rank 0/64} MD step = 128000 step time: 00:00:00.438881 Performance: 34.296 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-08 12:10:51,140 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 139.6 5763.3 15301 -9537.3 -9537.3 6.3174 6.3332 2.8626 48143 2024-05-08 12:11:29,830 INFO [main.py:798]
{rank 0/64} MD step = 128100 step time: 00:00:00.391720 Performance: 34.298 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-08 12:11:36,362 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 138.15 5497.3 15141 -9643.7 -9643.7 6.3238 6.3365 2.8644 48162 2024-05-08 12:12:14,249 INFO [main.py:798]
{rank 0/64} MD step = 128200 step time: 00:00:00.398201 Performance: 34.301 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-08 12:12:23,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128200 25640 141.17 5742.5 15472 -9729.7 -9729.7 6.3269 6.3416 2.8666 48192 2024-05-08 12:13:01,323 INFO [main.py:798]
{rank 0/64} MD step = 128300 step time: 00:00:00.368375 Performance: 34.303 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-08 12:13:09,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128300 25660 140.2 5644.5 15366 -9721.8 -9721.8 6.3313 6.3453 2.8679 48230 2024-05-08 12:13:48,758 INFO [main.py:798]
{rank 0/64} MD step = 128400 step time: 00:00:00.362657 Performance: 34.305 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-08 12:13:54,918 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 142.18 5978 15583 -9604.6 -9604.6 6.3357 6.3505 2.8707 48271 2024-05-08 12:14:34,148 INFO [main.py:798]
{rank 0/64} MD step = 128500 step time: 00:00:00.379369 Performance: 34.307 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-08 12:14:43,660 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 140.09 5629.3 15355 -9725.3 -9725.3 6.3422 6.3562 2.8709 48285 2024-05-08 12:15:23,059 INFO [main.py:798]
{rank 0/64} MD step = 128600 step time: 00:00:00.384611 Performance: 34.308 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-08 12:15:29,435 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 139 5573 15234 -9661.1 -9661.1 6.3473 6.3614 2.8739 48339 2024-05-08 12:16:10,133 INFO [main.py:798]
{rank 0/64} MD step = 128700 step time: 00:00:00.373293 Performance: 34.310 ns/day 0.700 hours/ns 1.986 steps/s 2024-05-08 12:16:16,557 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 141.52 5792.1 15511 -9718.9 -9718.9 6.3545 6.3659 2.8768 48365 2024-05-08 12:16:54,969 INFO [main.py:798]
{rank 0/64} MD step = 128800 step time: 00:00:00.378216 Performance: 34.313 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-08 12:17:01,907 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 138.6 5476.3 15191 -9714.7 -9714.7 6.3579 6.3703 2.8788 48389 2024-05-08 12:17:38,464 INFO [main.py:798]
{rank 0/64} MD step = 128900 step time: 00:00:00.389030 Performance: 34.316 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-08 12:17:46,006 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 140.59 5688.5 15408 -9719.8 -9719.8 6.3638 6.3758 2.8807 48411 2024-05-08 12:18:24,521 INFO [main.py:798]
{rank 0/64} MD step = 129000 step time: 00:00:00.389116 Performance: 34.319 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-08 12:18:30,690 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 139.41 5643.6 15279 -9635.4 -9635.4 6.3685 6.3801 2.8809 48461 2024-05-08 12:19:10,033 INFO [main.py:798]
{rank 0/64} MD step = 129100 step time: 00:00:00.409342 Performance: 34.321 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-08 12:19:16,402 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 139.23 5685.3 15260 -9574.7 -9574.7 6.3757 6.3844 2.8826 48526 2024-05-08 12:19:55,115 INFO [main.py:798]
{rank 0/64} MD step = 129200 step time: 00:00:00.394885 Performance: 34.324 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-08 12:20:01,267 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 138.88 5575 15222 -9646.7 -9646.7 6.3798 6.3879 2.8856 48583 2024-05-08 12:20:41,247 INFO [main.py:798]
{rank 0/64} MD step = 129300 step time: 00:00:00.370552 Performance: 34.326 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-08 12:20:47,930 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 138.51 5514.3 15180 -9666.1 -9666.1 6.3849 6.3912 2.8874 48572 2024-05-08 12:21:25,613 INFO [main.py:798]
{rank 0/64} MD step = 129400 step time: 00:00:00.357339 Performance: 34.329 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-08 12:21:30,391 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 138.8 5557.5 15212 -9654.7 -9654.7 6.3899 6.3946 2.8902 48600 2024-05-08 12:22:09,604 INFO [main.py:798]
{rank 0/64} MD step = 129500 step time: 00:00:00.403888 Performance: 34.333 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-08 12:22:15,362 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 140.68 5612.6 15418 -9805.8 -9805.8 6.3941 6.4004 2.8926 48654 2024-05-08 12:22:54,770 INFO [main.py:798]
{rank 0/64} MD step = 129600 step time: 00:00:00.392860 Performance: 34.335 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-08 12:22:59,505 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 138.66 5521.7 15198 -9676.1 -9676.1 6.399 6.4056 2.8929 48666 2024-05-08 12:23:38,829 INFO [main.py:798]
{rank 0/64} MD step = 129700 step time: 00:00:00.392407 Performance: 34.339 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-08 12:23:45,406 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 139.74 5720.1 15316 -9595.7 -9595.7 6.4041 6.409 2.8952 48734 2024-05-08 12:24:24,667 INFO [main.py:798]
{rank 0/64} MD step = 129800 step time: 00:00:00.419438 Performance: 34.341 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-08 12:24:30,223 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 141.32 5937.4 15489 -9551.5 -9551.5 6.4084 6.4138 2.8994 48783 2024-05-08 12:25:11,583 INFO [main.py:798]
{rank 0/64} MD step = 129900 step time: 00:00:00.376495 Performance: 34.343 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-08 12:25:17,108 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 139.97 5619 15341 -9722 -9722 6.4136 6.4177 2.8989 48805 2024-05-08 12:25:56,508 INFO [main.py:798]
{rank 0/64} MD step = 130000 step time: 00:00:00.359489 Performance: 34.346 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-08 12:26:02,961 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 139.89 5554.1 15332 -9778.3 -9778.3 6.4179 6.422 2.9014 48794 2024-05-08 12:26:42,444 INFO [main.py:798]
{rank 0/64} MD step = 130100 step time: 00:00:00.375193 Performance: 34.348 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-08 12:26:48,534 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 139.68 5557.8 15309 -9751.7 -9751.7 6.4242 6.4263 2.9041 48853 2024-05-08 12:27:27,553 INFO [main.py:798]
{rank 0/64} MD step = 130200 step time: 00:00:00.394219 Performance: 34.351 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-08 12:27:34,965 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 139.34 5533.9 15272 -9737.8 -9737.8 6.4288 6.4318 2.9061 48866 2024-05-08 12:28:14,938 INFO [main.py:798]
{rank 0/64} MD step = 130300 step time: 00:00:00.380069 Performance: 34.352 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-08 12:28:20,870 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 139.13 5592.3 15248 -9656.1 -9656.1 6.4338 6.4365 2.9079 48938 2024-05-08 12:28:59,344 INFO [main.py:798]
{rank 0/64} MD step = 130400 step time: 00:00:00.396818 Performance: 34.355 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-08 12:29:07,015 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 140.13 5754.6 15358 -9603.9 -9603.9 6.4388 6.4425 2.9099 48982 2024-05-08 12:29:45,573 INFO [main.py:798]
{rank 0/64} MD step = 130500 step time: 00:00:00.396938 Performance: 34.357 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-08 12:29:52,584 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 141.72 5896.5 15533 -9636.6 -9636.6 6.4429 6.4496 2.9122 48987 2024-05-08 12:30:30,593 INFO [main.py:798]
{rank 0/64} MD step = 130600 step time: 00:00:00.369497 Performance: 34.360 ns/day 0.698 hours/ns 1.988 steps/s 2024-05-08 12:30:34,550 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 139.52 5617.9 15292 -9674.1 -9674.1 6.4495 6.4524 2.9153 49023 2024-05-08 12:31:14,615 INFO [main.py:798]
{rank 0/64} MD step = 130700 step time: 00:00:00.388113 Performance: 34.363 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-08 12:31:21,466 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 139.74 5634.4 15316 -9681.8 -9681.8 6.4525 6.458 2.919 49076 2024-05-08 12:32:00,463 INFO [main.py:798]
{rank 0/64} MD step = 130800 step time: 00:00:00.414444 Performance: 34.366 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-08 12:32:06,317 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 139.2 5598.6 15256 -9657.8 -9657.8 6.4596 6.4616 2.9208 49088 2024-05-08 12:32:45,428 INFO [main.py:798]
{rank 0/64} MD step = 130900 step time: 00:00:00.405502 Performance: 34.369 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-08 12:32:53,090 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 140.52 5728 15401 -9672.6 -9672.6 6.4638 6.4675 2.9253 49132 2024-05-08 12:33:30,352 INFO [main.py:798]
{rank 0/64} MD step = 131000 step time: 00:00:00.358122 Performance: 34.371 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-08 12:33:45,953 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 140.03 5595.9 15347 -9751.5 -9751.5 6.4697 6.4751 2.9279 49172 2024-05-08 12:34:27,348 INFO [main.py:798]
{rank 0/64} MD step = 131100 step time: 00:00:00.380621 Performance: 34.368 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-08 12:34:33,634 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 142.14 5982 15579 -9597 -9597 6.4727 6.4783 2.9305 49250 2024-05-08 12:35:10,493 INFO [main.py:798]
{rank 0/64} MD step = 131200 step time: 00:00:00.396424 Performance: 34.372 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-08 12:35:21,705 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 137.6 5413.5 15081 -9667.5 -9667.5 6.4772 6.4837 2.9313 49266 2024-05-08 12:36:05,723 INFO [main.py:798]
{rank 0/64} MD step = 131300 step time: 00:00:00.392236 Performance: 34.369 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-08 12:36:14,218 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 139.58 5600.6 15298 -9697.1 -9697.1 6.4812 6.4879 2.9345 49304 2024-05-08 12:36:52,251 INFO [main.py:798]
{rank 0/64} MD step = 131400 step time: 00:00:00.408179 Performance: 34.371 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-08 12:36:57,978 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 137.72 5384.4 15094 -9709.9 -9709.9 6.4864 6.493 2.9355 49355 2024-05-08 12:37:35,518 INFO [main.py:798]
{rank 0/64} MD step = 131500 step time: 00:00:00.387067 Performance: 34.375 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-08 12:37:42,452 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 139.75 5592.9 15317 -9724.2 -9724.2 6.4892 6.4981 2.9374 49382 2024-05-08 12:38:22,636 INFO [main.py:798]
{rank 0/64} MD step = 131600 step time: 00:00:00.420687 Performance: 34.376 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-08 12:38:28,940 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 140.96 5803.1 15450 -9646.8 -9646.8 6.4942 6.5029 2.9402 49405 2024-05-08 12:39:07,569 INFO [main.py:798]
{rank 0/64} MD step = 131700 step time: 00:00:00.411710 Performance: 34.379 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-08 12:39:13,501 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 141.05 5744.7 15459 -9714.4 -9714.4 6.4993 6.5087 2.9419 49461 2024-05-08 12:39:52,326 INFO [main.py:798]
{rank 0/64} MD step = 131800 step time: 00:00:00.428931 Performance: 34.382 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-08 12:39:59,697 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 140.08 5705.9 15353 -9646.9 -9646.9 6.5051 6.5137 2.9421 49465 2024-05-08 12:40:37,151 INFO [main.py:798]
{rank 0/64} MD step = 131900 step time: 00:00:00.379915 Performance: 34.385 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-08 12:40:42,511 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 140.97 5836.3 15451 -9614.4 -9614.4 6.5081 6.5183 2.9459 49501 2024-05-08 12:41:20,839 INFO [main.py:798]
{rank 0/64} MD step = 132000 step time: 00:00:00.400417 Performance: 34.388 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-08 12:41:27,426 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 142.17 5797 15582 -9784.9 -9784.9 6.5132 6.5233 2.9488 49516 2024-05-08 12:42:05,692 INFO [main.py:798]
{rank 0/64} MD step = 132100 step time: 00:00:00.408343 Performance: 34.391 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-08 12:42:13,598 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 140.83 5660.2 15435 -9774.5 -9774.5 6.5174 6.5276 2.9513 49561 2024-05-08 12:42:57,235 INFO [main.py:798]
{rank 0/64} MD step = 132200 step time: 00:00:00.385102 Performance: 34.390 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-08 12:43:03,407 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 139.67 5782.7 15308 -9525.3 -9525.3 6.5234 6.534 2.9532 49612 2024-05-08 12:43:41,552 INFO [main.py:798]
{rank 0/64} MD step = 132300 step time: 00:00:00.403844 Performance: 34.393 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-08 12:44:00,630 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 139.53 5664.7 15293 -9627.9 -9627.9 6.5275 6.5364 2.9547 49625 2024-05-08 12:44:38,438 INFO [main.py:798]
{rank 0/64} MD step = 132400 step time: 00:00:00.382065 Performance: 34.390 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-08 12:44:48,352 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 140.36 5627.1 15384 -9757 -9757 6.533 6.5395 2.9589 49698 2024-05-08 12:45:26,822 INFO [main.py:798]
{rank 0/64} MD step = 132500 step time: 00:00:00.399355 Performance: 34.391 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-08 12:45:33,284 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 138.16 5365.9 15142 -9776.1 -9776.1 6.5377 6.5452 2.9581 49708 2024-05-08 12:46:11,142 INFO [main.py:798]
{rank 0/64} MD step = 132600 step time: 00:00:00.392001 Performance: 34.394 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-08 12:46:19,876 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 138.44 5369.8 15173 -9803.2 -9803.2 6.5436 6.5498 2.9621 49719 2024-05-08 12:46:57,588 INFO [main.py:798]
{rank 0/64} MD step = 132700 step time: 00:00:00.373402 Performance: 34.396 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-08 12:47:07,594 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 139.92 5537.2 15335 -9797.9 -9797.9 6.5479 6.5549 2.965 49770 2024-05-08 12:47:46,650 INFO [main.py:798]
{rank 0/64} MD step = 132800 step time: 00:00:00.398494 Performance: 34.396 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-08 12:47:54,672 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 139.26 5487.4 15263 -9776 -9776 6.5526 6.5608 2.9667 49826 2024-05-08 12:48:32,415 INFO [main.py:798]
{rank 0/64} MD step = 132900 step time: 00:00:00.393762 Performance: 34.399 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-08 12:48:39,288 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 138.59 5549.1 15190 -9640.7 -9640.7 6.5577 6.5662 2.9702 49818 2024-05-08 12:49:17,958 INFO [main.py:798]
{rank 0/64} MD step = 133000 step time: 00:00:00.398982 Performance: 34.401 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-08 12:49:25,216 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 138.84 5512.1 15217 -9705.3 -9705.3 6.5613 6.5725 2.973 49873 2024-05-08 12:50:04,015 INFO [main.py:798]
{rank 0/64} MD step = 133100 step time: 00:00:00.374207 Performance: 34.403 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-08 12:50:10,450 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 138.58 5468.2 15189 -9720.9 -9720.9 6.567 6.579 2.9771 49907 2024-05-08 12:50:48,469 INFO [main.py:798]
{rank 0/64} MD step = 133200 step time: 00:00:00.391673 Performance: 34.406 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-08 12:50:54,641 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 141.6 5826.3 15519 -9692.7 -9692.7 6.5721 6.5834 2.9799 49937 2024-05-08 12:51:33,704 INFO [main.py:798]
{rank 0/64} MD step = 133300 step time: 00:00:00.375915 Performance: 34.409 ns/day 0.697 hours/ns 1.991 steps/s 2024-05-08 12:51:40,776 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 139.73 5524.7 15314 -9789.4 -9789.4 6.578 6.588 2.9841 49956 2024-05-08 12:52:22,593 INFO [main.py:798]
{rank 0/64} MD step = 133400 step time: 00:00:00.431598 Performance: 34.409 ns/day 0.697 hours/ns 1.991 steps/s 2024-05-08 12:52:32,085 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 138.83 5578.9 15216 -9636.6 -9636.6 6.5842 6.5918 2.9856 49994 2024-05-08 12:53:10,102 INFO [main.py:798]
{rank 0/64} MD step = 133500 step time: 00:00:00.389779 Performance: 34.411 ns/day 0.697 hours/ns 1.991 steps/s 2024-05-08 12:53:16,449 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 140 5643.9 15344 -9700.4 -9700.4 6.5873 6.5971 2.9873 50046 2024-05-08 12:53:56,243 INFO [main.py:798]
{rank 0/64} MD step = 133600 step time: 00:00:00.350965 Performance: 34.413 ns/day 0.697 hours/ns 1.991 steps/s 2024-05-08 12:54:01,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133600 26720 141.04 5741.9 15459 -9716.6 -9716.6 6.5917 6.601 2.9905 50098 2024-05-08 12:54:41,030 INFO [main.py:798]
{rank 0/64} MD step = 133700 step time: 00:00:00.386223 Performance: 34.416 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-08 12:54:48,231 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 139.69 5710.9 15310 -9599.1 -9599.1 6.597 6.6043 2.994 50159 2024-05-08 12:55:28,623 INFO [main.py:798]
{rank 0/64} MD step = 133800 step time: 00:00:00.360712 Performance: 34.417 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-08 12:55:36,126 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 142.69 5937.9 15639 -9700.7 -9700.7 6.6007 6.6088 2.9957 50192 2024-05-08 12:56:15,119 INFO [main.py:798]
{rank 0/64} MD step = 133900 step time: 00:00:00.418780 Performance: 34.419 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-08 12:56:25,398 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 138.81 5594.6 15214 -9619.2 -9619.2 6.6051 6.6132 2.9986 50244 2024-05-08 12:57:05,178 INFO [main.py:798]
{rank 0/64} MD step = 134000 step time: 00:00:00.445147 Performance: 34.419 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-08 12:57:12,073 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 138.92 5620.9 15226 -9605.2 -9605.2 6.6084 6.6195 3.0015 50269 2024-05-08 12:57:49,946 INFO [main.py:798]
{rank 0/64} MD step = 134100 step time: 00:00:00.423869 Performance: 34.422 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-08 12:57:58,317 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 139.76 5568.3 15317 -9749.1 -9749.1 6.614 6.6253 3.0039 50269 2024-05-08 12:58:36,745 INFO [main.py:798]
{rank 0/64} MD step = 134200 step time: 00:00:00.409420 Performance: 34.424 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-08 12:58:44,176 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 138.88 5565.6 15221 -9655.8 -9655.8 6.6186 6.6299 3.0064 50314 2024-05-08 12:59:23,464 INFO [main.py:798]
{rank 0/64} MD step = 134300 step time: 00:00:00.383253 Performance: 34.425 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-08 12:59:37,389 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 141.13 5811.4 15468 -9656.8 -9656.8 6.6241 6.6372 3.009 50361 2024-05-08 13:00:15,534 INFO [main.py:798]
{rank 0/64} MD step = 134400 step time: 00:00:00.387931 Performance: 34.424 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-08 13:00:21,193 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 138.01 5470.5 15126 -9655.3 -9655.3 6.6298 6.6448 3.0096 50401 2024-05-08 13:01:02,044 INFO [main.py:798]
{rank 0/64} MD step = 134500 step time: 00:00:00.401006 Performance: 34.426 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-08 13:01:09,330 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 140.9 5758.1 15443 -9685.1 -9685.1 6.6349 6.6507 3.0135 50426 2024-05-08 13:01:48,021 INFO [main.py:798]
{rank 0/64} MD step = 134600 step time: 00:00:00.394150 Performance: 34.428 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-08 13:01:54,156 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 138.67 5448.3 15198 -9749.9 -9749.9 6.6413 6.6563 3.0153 50448 2024-05-08 13:02:31,806 INFO [main.py:798]
{rank 0/64} MD step = 134700 step time: 00:00:00.404500 Performance: 34.432 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-08 13:02:38,164 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 142.45 5918.3 15612 -9693.9 -9693.9 6.6472 6.6612 3.0175 50517 2024-05-08 13:03:16,872 INFO [main.py:798]
{rank 0/64} MD step = 134800 step time: 00:00:00.371838 Performance: 34.434 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-08 13:03:23,647 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 138.34 5474.4 15163 -9688.2 -9688.2 6.6525 6.6649 3.02 50557 2024-05-08 13:04:01,980 INFO [main.py:798]
{rank 0/64} MD step = 134900 step time: 00:00:00.404898 Performance: 34.437 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-08 13:04:07,639 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134900 26980 141.07 5634.9 15462 -9827.1 -9827.1 6.6581 6.6679 3.0222 50575 2024-05-08 13:04:49,658 INFO [main.py:798]
{rank 0/64} MD step = 135000 step time: 00:00:00.382608 Performance: 34.438 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-08 13:04:58,469 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 139.63 5635.2 15303 -9668.1 -9668.1 6.6632 6.6735 3.024 50605 2024-05-08 13:05:37,140 INFO [main.py:798]
{rank 0/64} MD step = 135100 step time: 00:00:00.402347 Performance: 34.440 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-08 13:05:44,168 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 139.17 5724.2 15253 -9529.1 -9529.1 6.6673 6.6781 3.0265 50663 2024-05-08 13:06:25,352 INFO [main.py:798]
{rank 0/64} MD step = 135200 step time: 00:00:00.405299 Performance: 34.440 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-08 13:06:33,159 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 140.13 5693.2 15358 -9665.2 -9665.2 6.6718 6.6846 3.03 50690 2024-05-08 13:07:11,329 INFO [main.py:798]
{rank 0/64} MD step = 135300 step time: 00:00:00.463154 Performance: 34.443 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-08 13:07:17,487 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 139.27 5538.8 15264 -9725.1 -9725.1 6.6755 6.6896 3.0332 50708 2024-05-08 13:07:57,706 INFO [main.py:798]
{rank 0/64} MD step = 135400 step time: 00:00:00.433419 Performance: 34.445 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-08 13:08:04,361 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 141.75 5865.4 15536 -9670.8 -9670.8 6.6811 6.6955 3.0367 50757 2024-05-08 13:08:43,660 INFO [main.py:798]
{rank 0/64} MD step = 135500 step time: 00:00:00.391636 Performance: 34.447 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-08 13:08:51,442 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 141.76 5653.1 15537 -9883.9 -9883.9 6.6857 6.6978 3.0393 50799 2024-05-08 13:09:30,049 INFO [main.py:798]
{rank 0/64} MD step = 135600 step time: 00:00:00.383021 Performance: 34.449 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-08 13:09:36,934 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 137.4 5339.9 15059 -9718.8 -9718.8 6.6908 6.7017 3.0389 50839 2024-05-08 13:10:16,365 INFO [main.py:798]
{rank 0/64} MD step = 135700 step time: 00:00:00.388057 Performance: 34.451 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-08 13:10:21,791 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 138.76 5506.6 15208 -9701.6 -9701.6 6.6976 6.7075 3.0413 50883 2024-05-08 13:11:03,155 INFO [main.py:798]
{rank 0/64} MD step = 135800 step time: 00:00:00.393687 Performance: 34.452 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-08 13:11:13,197 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 139.22 5675.3 15259 -9583.8 -9583.8 6.7013 6.7132 3.044 50941 2024-05-08 13:11:52,639 INFO [main.py:798]
{rank 0/64} MD step = 135900 step time: 00:00:00.426783 Performance: 34.453 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-08 13:12:05,270 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 140.46 5713.5 15394 -9680.7 -9680.7 6.7081 6.7189 3.0455 50953 2024-05-08 13:12:45,073 INFO [main.py:798]
{rank 0/64} MD step = 136000 step time: 00:00:00.378688 Performance: 34.451 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-08 13:12:52,575 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 139.51 5627.2 15291 -9663.8 -9663.8 6.7135 6.723 3.0493 50987 2024-05-08 13:13:30,690 INFO [main.py:798]
{rank 0/64} MD step = 136100 step time: 00:00:00.405452 Performance: 34.454 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-08 13:13:36,741 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 140.69 5722.1 15420 -9697.4 -9697.4 6.7164 6.7286 3.0499 51026 2024-05-08 13:14:16,227 INFO [main.py:798]
{rank 0/64} MD step = 136200 step time: 00:00:00.401138 Performance: 34.456 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-08 13:14:23,665 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 141.77 5686.8 15538 -9851.1 -9851.1 6.7224 6.7321 3.0542 51062 2024-05-08 13:15:01,900 INFO [main.py:798]
{rank 0/64} MD step = 136300 step time: 00:00:00.371073 Performance: 34.458 ns/day 0.696 hours/ns 1.994 steps/s 2024-05-08 13:15:08,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136300 27260 141.57 5880.8 15516 -9635.3 -9635.3 6.7273 6.7371 3.0577 51096 2024-05-08 13:15:47,990 INFO [main.py:798]
{rank 0/64} MD step = 136400 step time: 00:00:00.402077 Performance: 34.460 ns/day 0.696 hours/ns 1.994 steps/s 2024-05-08 13:15:52,735 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 139.59 5730.1 15299 -9568.7 -9568.7 6.7317 6.7393 3.0615 51119 2024-05-08 13:16:35,409 INFO [main.py:798]
{rank 0/64} MD step = 136500 step time: 00:00:00.417948 Performance: 34.462 ns/day 0.696 hours/ns 1.994 steps/s 2024-05-08 13:16:42,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136500 27300 139.71 5697.6 15313 -9615.1 -9615.1 6.7375 6.7455 3.0653 51176 2024-05-08 13:17:20,825 INFO [main.py:798]
{rank 0/64} MD step = 136600 step time: 00:00:00.411760 Performance: 34.464 ns/day 0.696 hours/ns 1.994 steps/s 2024-05-08 13:17:27,885 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 141.25 5867.5 15481 -9613.2 -9613.2 6.7412 6.751 3.0686 51196 2024-05-08 13:18:06,246 INFO [main.py:798]
{rank 0/64} MD step = 136700 step time: 00:00:00.417028 Performance: 34.466 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-08 13:18:14,514 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 138.74 5518.1 15206 -9688 -9688 6.7463 6.7552 3.0716 51193 2024-05-08 13:18:53,854 INFO [main.py:798]
{rank 0/64} MD step = 136800 step time: 00:00:00.395359 Performance: 34.468 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-08 13:19:02,493 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 139.6 5630.1 15300 -9669.8 -9669.8 6.7517 6.7596 3.0733 51249 2024-05-08 13:19:41,569 INFO [main.py:798]
{rank 0/64} MD step = 136900 step time: 00:00:00.414892 Performance: 34.469 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-08 13:19:48,988 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 138.98 5392 15232 -9840.5 -9840.5 6.7575 6.7646 3.076 51268 2024-05-08 13:20:27,472 INFO [main.py:798]
{rank 0/64} MD step = 137000 step time: 00:00:00.375226 Performance: 34.471 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-08 13:20:34,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137000 27400 140.94 5740.1 15448 -9707.7 -9707.7 6.7613 6.7708 3.076 51305 2024-05-08 13:21:12,032 INFO [main.py:798]
{rank 0/64} MD step = 137100 step time: 00:00:00.404299 Performance: 34.474 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-08 13:21:18,818 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 141.13 5720.9 15468 -9747.3 -9747.3 6.7667 6.775 3.0785 51326 2024-05-08 13:21:56,169 INFO [main.py:798]
{rank 0/64} MD step = 137200 step time: 00:00:00.378313 Performance: 34.477 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-08 13:22:03,839 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 142.25 5824.3 15590 -9766 -9766 6.7721 6.7787 3.0806 51392 2024-05-08 13:22:42,751 INFO [main.py:798]
{rank 0/64} MD step = 137300 step time: 00:00:00.400781 Performance: 34.479 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-08 13:22:49,646 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 141.98 5875.2 15561 -9685.9 -9685.9 6.778 6.783 3.081 51409 2024-05-08 13:23:27,025 INFO [main.py:798]
{rank 0/64} MD step = 137400 step time: 00:00:00.411997 Performance: 34.482 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-08 13:23:33,087 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 139.13 5587.5 15249 -9661.4 -9661.4 6.7854 6.7894 3.0824 51431 2024-05-08 13:24:12,389 INFO [main.py:798]
{rank 0/64} MD step = 137500 step time: 00:00:00.404869 Performance: 34.484 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-08 13:24:18,028 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 140.58 5590.4 15408 -9817.3 -9817.3 6.7896 6.7936 3.0852 51451 2024-05-08 13:24:57,228 INFO [main.py:798]
{rank 0/64} MD step = 137600 step time: 00:00:00.407936 Performance: 34.487 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-08 13:25:03,532 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 137.98 5436.6 15122 -9685.8 -9685.8 6.7962 6.7986 3.0861 51463 2024-05-08 13:25:42,734 INFO [main.py:798]
{rank 0/64} MD step = 137700 step time: 00:00:00.401543 Performance: 34.489 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-08 13:25:53,037 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 139.76 5629.8 15318 -9687.9 -9687.9 6.7988 6.802 3.087 51531 2024-05-08 13:26:30,651 INFO [main.py:798]
{rank 0/64} MD step = 137800 step time: 00:00:00.417103 Performance: 34.490 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-08 13:26:35,306 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 140.45 5780.1 15393 -9613.2 -9613.2 6.8019 6.807 3.0885 51558 2024-05-08 13:27:14,555 INFO [main.py:798]
{rank 0/64} MD step = 137900 step time: 00:00:00.365485 Performance: 34.493 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-08 13:27:19,883 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 139.24 5675 15261 -9585.6 -9585.6 6.8066 6.8128 3.0905 51580 2024-05-08 13:28:00,800 INFO [main.py:798]
{rank 0/64} MD step = 138000 step time: 00:00:00.382800 Performance: 34.495 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-08 13:28:07,154 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 139.7 5671.2 15311 -9640.1 -9640.1 6.8108 6.8176 3.0917 51593 2024-05-08 13:28:45,779 INFO [main.py:798]
{rank 0/64} MD step = 138100 step time: 00:00:00.384046 Performance: 34.498 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-08 13:28:53,650 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 139.14 5436.5 15250 -9813 -9813 6.8139 6.8215 3.0922 51629 2024-05-08 13:29:32,396 INFO [main.py:798]
{rank 0/64} MD step = 138200 step time: 00:00:00.400780 Performance: 34.499 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-08 13:29:38,372 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 139.5 5661.1 15289 -9627.9 -9627.9 6.82 6.826 3.0951 51666 2024-05-08 13:30:16,131 INFO [main.py:798]
{rank 0/64} MD step = 138300 step time: 00:00:00.371133 Performance: 34.502 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-08 13:30:22,384 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 138.16 5349.5 15142 -9792.9 -9792.9 6.8264 6.8318 3.0963 51700 2024-05-08 13:31:01,209 INFO [main.py:798]
{rank 0/64} MD step = 138400 step time: 00:00:00.409837 Performance: 34.505 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-08 13:31:09,255 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 139.57 5555 15297 -9742.3 -9742.3 6.8303 6.8364 3.0992 51731 2024-05-08 13:31:48,137 INFO [main.py:798]
{rank 0/64} MD step = 138500 step time: 00:00:00.386772 Performance: 34.507 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-08 13:31:55,451 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 140.28 5650 15375 -9725.2 -9725.2 6.8335 6.843 3.1035 51768 2024-05-08 13:32:33,016 INFO [main.py:798]
{rank 0/64} MD step = 138600 step time: 00:00:00.374019 Performance: 34.509 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-08 13:32:52,736 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 139.02 5321 15237 -9915.5 -9915.5 6.8389 6.847 3.1066 51789 2024-05-08 13:33:31,259 INFO [main.py:798]
{rank 0/64} MD step = 138700 step time: 00:00:00.394036 Performance: 34.505 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-08 13:33:39,767 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 140.8 5695.1 15432 -9737 -9737 6.8459 6.851 3.1088 51829 2024-05-08 13:34:20,627 INFO [main.py:798]
{rank 0/64} MD step = 138800 step time: 00:00:00.408213 Performance: 34.505 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-08 13:34:28,351 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 141.73 5906.1 15534 -9627.8 -9627.8 6.8501 6.8572 3.111 51873 2024-05-08 13:35:07,314 INFO [main.py:798]
{rank 0/64} MD step = 138900 step time: 00:00:00.396876 Performance: 34.507 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-08 13:35:15,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138900 27780 139.95 5615.3 15339 -9723.5 -9723.5 6.8555 6.8613 3.1116 51914 2024-05-08 13:35:54,002 INFO [main.py:798]
{rank 0/64} MD step = 139000 step time: 00:00:00.381896 Performance: 34.509 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-08 13:35:59,214 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 140.19 5590.9 15365 -9774 -9774 6.8603 6.8665 3.1129 51951 2024-05-08 13:36:39,380 INFO [main.py:798]
{rank 0/64} MD step = 139100 step time: 00:00:00.425930 Performance: 34.511 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-08 13:36:48,391 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 140.35 5587.6 15382 -9794.8 -9794.8 6.8647 6.8713 3.1142 51996 2024-05-08 13:37:26,789 INFO [main.py:798]
{rank 0/64} MD step = 139200 step time: 00:00:00.391003 Performance: 34.512 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-08 13:37:34,098 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 140.13 5622.8 15358 -9735.6 -9735.6 6.8708 6.8757 3.115 52046 2024-05-08 13:38:11,973 INFO [main.py:798]
{rank 0/64} MD step = 139300 step time: 00:00:00.386708 Performance: 34.515 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-08 13:38:18,209 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 141 5865.4 15454 -9588.2 -9588.2 6.8756 6.8795 3.1166 52103 2024-05-08 13:38:56,131 INFO [main.py:798]
{rank 0/64} MD step = 139400 step time: 00:00:00.387453 Performance: 34.518 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-08 13:39:07,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139400 27880 140.75 5772.4 15426 -9653.5 -9653.5 6.8797 6.8833 3.1188 52139 2024-05-08 13:39:40,296 INFO [main.py:798]
{rank 0/64} MD step = 139500 step time: 00:00:00.317659 Performance: 34.521 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-08 13:40:21,521 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 139.94 5686.4 15338 -9651.5 -9651.5 6.8829 6.8887 3.1207 52173 2024-05-08 13:41:00,282 INFO [main.py:798]
{rank 0/64} MD step = 139600 step time: 00:00:00.383452 Performance: 34.506 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-08 13:41:07,806 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 139.54 5583.1 15294 -9710.5 -9710.5 6.8863 6.8948 3.1223 52179 2024-05-08 13:41:44,186 INFO [main.py:798]
{rank 0/64} MD step = 139700 step time: 00:00:00.364824 Performance: 34.509 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-08 13:41:53,113 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 141 5856.5 15453 -9596.8 -9596.8 6.8907 6.9 3.1251 52198 2024-05-08 13:42:32,246 INFO [main.py:798]
{rank 0/64} MD step = 139800 step time: 00:00:00.370866 Performance: 34.510 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-08 13:42:39,498 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 140.62 5793 15412 -9619.2 -9619.2 6.8943 6.905 3.1282 52250 2024-05-08 13:43:18,819 INFO [main.py:798]
{rank 0/64} MD step = 139900 step time: 00:00:00.378721 Performance: 34.512 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-08 13:43:27,130 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 138.55 5388.3 15185 -9797.2 -9797.2 6.8996 6.9123 3.1292 52298 2024-05-08 13:44:05,668 INFO [main.py:798]
{rank 0/64} MD step = 140000 step time: 00:00:00.378792 Performance: 34.513 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-08 13:44:12,719 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 141.28 5815.8 15485 -9668.9 -9668.9 6.9048 6.9175 3.1314 52320 2024-05-08 13:44:51,672 INFO [main.py:798]
{rank 0/64} MD step = 140100 step time: 00:00:00.410833 Performance: 34.515 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-08 13:45:05,476 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 140.71 5584.5 15422 -9837.5 -9837.5 6.9082 6.9214 3.1354 52351 2024-05-08 13:45:44,082 INFO [main.py:798]
{rank 0/64} MD step = 140200 step time: 00:00:00.389928 Performance: 34.514 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-08 13:45:48,022 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 141.36 5804.1 15493 -9688.8 -9688.8 6.9141 6.9273 3.1381 52399 2024-05-08 13:46:29,813 INFO [main.py:798]
{rank 0/64} MD step = 140300 step time: 00:00:00.383137 Performance: 34.516 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-08 13:46:37,462 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 138.34 5507.5 15162 -9654.8 -9654.8 6.9198 6.9335 3.1406 52422 2024-05-08 13:47:14,155 INFO [main.py:798]
{rank 0/64} MD step = 140400 step time: 00:00:00.404449 Performance: 34.519 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-08 13:47:19,920 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 140.65 5569.7 15415 -9845.6 -9845.6 6.9264 6.9397 3.1457 52466 2024-05-08 13:47:58,521 INFO [main.py:798]
{rank 0/64} MD step = 140500 step time: 00:00:00.396572 Performance: 34.522 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-08 13:48:03,440 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 139.6 5441 15300 -9859.3 -9859.3 6.9293 6.9429 3.1488 52481 2024-05-08 13:48:43,682 INFO [main.py:798]
{rank 0/64} MD step = 140600 step time: 00:00:00.368274 Performance: 34.524 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-08 13:48:51,295 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 139.65 5608.7 15306 -9697.1 -9697.1 6.9339 6.947 3.151 52544 2024-05-08 13:49:28,945 INFO [main.py:798]
{rank 0/64} MD step = 140700 step time: 00:00:00.357390 Performance: 34.527 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-08 13:49:37,020 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 139.66 5668.2 15307 -9638.6 -9638.6 6.9388 6.9519 3.1533 52557 2024-05-08 13:50:15,922 INFO [main.py:798]
{rank 0/64} MD step = 140800 step time: 00:00:00.350042 Performance: 34.528 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-08 13:50:29,646 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 142.58 5924.8 15627 -9702.5 -9702.5 6.944 6.9561 3.1562 52573 2024-05-08 13:51:10,593 INFO [main.py:798]
{rank 0/64} MD step = 140900 step time: 00:00:00.350527 Performance: 34.526 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-08 13:51:18,121 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 139.91 5674.6 15334 -9659.7 -9659.7 6.9506 6.9604 3.158 52643 2024-05-08 13:51:56,288 INFO [main.py:798]
{rank 0/64} MD step = 141000 step time: 00:00:00.373193 Performance: 34.528 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-08 13:52:06,669 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 138.16 5390.7 15143 -9752.2 -9752.2 6.9563 6.9636 3.1596 52646 2024-05-08 13:52:43,342 INFO [main.py:798]
{rank 0/64} MD step = 141100 step time: 00:00:00.378669 Performance: 34.529 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-08 13:52:50,309 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141100 28220 139.98 5732.6 15342 -9609.3 -9609.3 6.9603 6.9663 3.1619 52713 2024-05-08 13:53:29,180 INFO [main.py:798]
{rank 0/64} MD step = 141200 step time: 00:00:00.398012 Performance: 34.531 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-08 13:53:35,291 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 140.22 5704.5 15369 -9664.3 -9664.3 6.9669 6.9706 3.164 52720 2024-05-08 13:54:13,922 INFO [main.py:798]
{rank 0/64} MD step = 141300 step time: 00:00:00.391786 Performance: 34.534 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-08 13:54:21,954 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 140.29 5580.8 15376 -9795.5 -9795.5 6.9716 6.9756 3.1651 52735 2024-05-08 13:55:02,678 INFO [main.py:798]
{rank 0/64} MD step = 141400 step time: 00:00:00.421770 Performance: 34.535 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-08 13:55:09,386 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 139.54 5488.4 15294 -9805.4 -9805.4 6.9762 6.9811 3.1661 52804 2024-05-08 13:55:47,968 INFO [main.py:798]
{rank 0/64} MD step = 141500 step time: 00:00:00.388787 Performance: 34.537 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-08 13:55:53,790 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 138.07 5357.4 15132 -9774.7 -9774.7 6.9822 6.9851 3.1695 52861 2024-05-08 13:56:32,235 INFO [main.py:798]
{rank 0/64} MD step = 141600 step time: 00:00:00.391751 Performance: 34.540 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-08 13:56:39,229 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 139.97 5654.4 15341 -9686.7 -9686.7 6.9871 6.9896 3.17 52880 2024-05-08 13:57:17,269 INFO [main.py:798]
{rank 0/64} MD step = 141700 step time: 00:00:00.368509 Performance: 34.542 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-08 13:57:27,272 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 141.28 5658.7 15484 -9825.4 -9825.4 6.9938 6.9963 3.1721 52912 2024-05-08 13:58:06,754 INFO [main.py:798]
{rank 0/64} MD step = 141800 step time: 00:00:00.404404 Performance: 34.542 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-08 13:58:14,066 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 138.64 5455.8 15195 -9739.7 -9739.7 6.9985 7.001 3.1747 52959 2024-05-08 13:58:52,184 INFO [main.py:798]
{rank 0/64} MD step = 141900 step time: 00:00:00.390655 Performance: 34.545 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-08 13:59:02,370 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 140.29 5648.5 15376 -9727.5 -9727.5 7.0039 7.0034 3.1784 52980 2024-05-08 13:59:43,682 INFO [main.py:798]
{rank 0/64} MD step = 142000 step time: 00:00:00.387868 Performance: 34.544 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-08 13:59:49,226 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 139.9 5690.3 15333 -9643.1 -9643.1 7.0093 7.0097 3.1795 53022 2024-05-08 14:00:31,690 INFO [main.py:798]
{rank 0/64} MD step = 142100 step time: 00:00:00.388526 Performance: 34.545 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-08 14:00:38,536 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 139.81 5653.2 15323 -9670.3 -9670.3 7.0133 7.0138 3.1796 53062 2024-05-08 14:01:16,578 INFO [main.py:798]
{rank 0/64} MD step = 142200 step time: 00:00:00.380344 Performance: 34.547 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-08 14:01:23,536 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 139.76 5693.8 15317 -9623.6 -9623.6 7.0183 7.0184 3.1824 53087 2024-05-08 14:02:02,669 INFO [main.py:798]
{rank 0/64} MD step = 142300 step time: 00:00:00.384596 Performance: 34.549 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-08 14:02:09,292 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 137.92 5432.3 15116 -9683.4 -9683.4 7.0237 7.0237 3.1857 53138 2024-05-08 14:02:47,752 INFO [main.py:798]
{rank 0/64} MD step = 142400 step time: 00:00:00.386026 Performance: 34.552 ns/day 0.695 hours/ns 2.000 steps/s 2024-05-08 14:02:54,129 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 140.56 5672.6 15406 -9733 -9733 7.0283 7.0277 3.1871 53166 2024-05-08 14:03:33,202 INFO [main.py:798]
{rank 0/64} MD step = 142500 step time: 00:00:00.369426 Performance: 34.554 ns/day 0.695 hours/ns 2.000 steps/s 2024-05-08 14:03:39,292 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 142.27 5863.5 15593 -9729.1 -9729.1 7.032 7.0328 3.1889 53224 2024-05-08 14:04:16,947 INFO [main.py:798]
{rank 0/64} MD step = 142600 step time: 00:00:00.392567 Performance: 34.557 ns/day 0.695 hours/ns 2.000 steps/s 2024-05-08 14:04:32,084 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 140.03 5668.8 15347 -9678.5 -9678.5 7.0364 7.0369 3.1924 53274 2024-05-08 14:05:10,172 INFO [main.py:798]
{rank 0/64} MD step = 142700 step time: 00:00:00.369540 Performance: 34.555 ns/day 0.695 hours/ns 2.000 steps/s 2024-05-08 14:05:15,867 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 138.69 5522.3 15200 -9677.9 -9677.9 7.0399 7.0424 3.1939 53300 2024-05-08 14:05:54,606 INFO [main.py:798]
{rank 0/64} MD step = 142800 step time: 00:00:00.354645 Performance: 34.558 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-08 14:06:00,938 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 138.06 5392.7 15131 -9738.7 -9738.7 7.0451 7.0477 3.1979 53325 2024-05-08 14:06:40,358 INFO [main.py:798]
{rank 0/64} MD step = 142900 step time: 00:00:00.393025 Performance: 34.560 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-08 14:06:47,013 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 140.34 5722 15381 -9659.1 -9659.1 7.0504 7.0499 3.1984 53351 2024-05-08 14:07:24,565 INFO [main.py:798]
{rank 0/64} MD step = 143000 step time: 00:00:00.384220 Performance: 34.563 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-08 14:07:31,313 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 141.05 5729 15459 -9730.1 -9730.1 7.0555 7.0556 3.1998 53409 2024-05-08 14:08:10,035 INFO [main.py:798]
{rank 0/64} MD step = 143100 step time: 00:00:00.387904 Performance: 34.565 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-08 14:08:15,744 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 138.5 5441.7 15180 -9738.2 -9738.2 7.059 7.0614 3.2037 53439 2024-05-08 14:08:55,644 INFO [main.py:798]
{rank 0/64} MD step = 143200 step time: 00:00:00.392554 Performance: 34.567 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-08 14:09:01,639 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 139.35 5557.5 15273 -9715.3 -9715.3 7.0622 7.0679 3.2043 53472 2024-05-08 14:09:39,853 INFO [main.py:798]
{rank 0/64} MD step = 143300 step time: 00:00:00.387929 Performance: 34.570 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-08 14:09:47,214 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 140.3 5707.5 15377 -9669.1 -9669.1 7.0672 7.072 3.2065 53509 2024-05-08 14:10:25,278 INFO [main.py:798]
{rank 0/64} MD step = 143400 step time: 00:00:00.418619 Performance: 34.572 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-08 14:10:32,120 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 137.36 5410.1 15055 -9645.1 -9645.1 7.0745 7.0763 3.2109 53553 2024-05-08 14:11:11,001 INFO [main.py:798]
{rank 0/64} MD step = 143500 step time: 00:00:00.397577 Performance: 34.574 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-08 14:11:18,003 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 139 5507.5 15235 -9727.6 -9727.6 7.0774 7.0825 3.2122 53557 2024-05-08 14:11:57,733 INFO [main.py:798]
{rank 0/64} MD step = 143600 step time: 00:00:00.409302 Performance: 34.576 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-08 14:12:04,314 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 141.28 5841.4 15485 -9643.4 -9643.4 7.0822 7.0863 3.2151 53605 2024-05-08 14:12:44,936 INFO [main.py:798]
{rank 0/64} MD step = 143700 step time: 00:00:00.364302 Performance: 34.577 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-08 14:12:51,581 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 140.57 5724.9 15407 -9682.1 -9682.1 7.0878 7.0922 3.2182 53643 2024-05-08 14:13:30,754 INFO [main.py:798]
{rank 0/64} MD step = 143800 step time: 00:00:00.384950 Performance: 34.579 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-08 14:13:36,974 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 141.6 5820.9 15519 -9698.2 -9698.2 7.0933 7.0965 3.2203 53686 2024-05-08 14:14:18,053 INFO [main.py:798]
{rank 0/64} MD step = 143900 step time: 00:00:00.375909 Performance: 34.581 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-08 14:14:26,499 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 138.37 5445.7 15166 -9719.8 -9719.8 7.0996 7.1007 3.2205 53714 2024-05-08 14:15:03,086 INFO [main.py:798]
{rank 0/64} MD step = 144000 step time: 00:00:00.352221 Performance: 34.583 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-08 14:15:09,380 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 138.87 5667.5 15220 -9552.4 -9552.4 7.1019 7.1061 3.2209 53748 2024-05-08 14:15:46,866 INFO [main.py:798]
{rank 0/64} MD step = 144100 step time: 00:00:00.390925 Performance: 34.586 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-08 14:15:53,722 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 139.48 5569.3 15287 -9717.3 -9717.3 7.1076 7.1099 3.2228 53758 2024-05-08 14:16:32,029 INFO [main.py:798]
{rank 0/64} MD step = 144200 step time: 00:00:00.368470 Performance: 34.588 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-08 14:16:41,439 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 139.26 5660 15263 -9602.6 -9602.6 7.1104 7.1164 3.2278 53790 2024-05-08 14:17:19,711 INFO [main.py:798]
{rank 0/64} MD step = 144300 step time: 00:00:00.351687 Performance: 34.589 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-08 14:17:32,212 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 142.65 5846 15635 -9789 -9789 7.1145 7.1209 3.2294 53859 2024-05-08 14:18:10,830 INFO [main.py:798]
{rank 0/64} MD step = 144400 step time: 00:00:00.353442 Performance: 34.589 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-08 14:18:17,503 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 140.23 5735.9 15369 -9633.3 -9633.3 7.1193 7.1254 3.2319 53909 2024-05-08 14:18:58,023 INFO [main.py:798]
{rank 0/64} MD step = 144500 step time: 00:00:00.365469 Performance: 34.590 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-08 14:19:04,193 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 140 5621.7 15345 -9723 -9723 7.1232 7.1296 3.2328 53944 2024-05-08 14:19:42,266 INFO [main.py:798]
{rank 0/64} MD step = 144600 step time: 00:00:00.359697 Performance: 34.593 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-08 14:19:48,306 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 139.82 5539.4 15324 -9784.7 -9784.7 7.1281 7.1347 3.2361 53952 2024-05-08 14:20:26,785 INFO [main.py:798]
{rank 0/64} MD step = 144700 step time: 00:00:00.385012 Performance: 34.595 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-08 14:20:34,383 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 138.62 5455.3 15192 -9737.1 -9737.1 7.132 7.1405 3.239 54001 2024-05-08 14:21:13,257 INFO [main.py:798]
{rank 0/64} MD step = 144800 step time: 00:00:00.349257 Performance: 34.597 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-08 14:21:20,620 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 139.5 5630.1 15289 -9659.2 -9659.2 7.1364 7.1437 3.24 54066 2024-05-08 14:21:58,334 INFO [main.py:798]
{rank 0/64} MD step = 144900 step time: 00:00:00.374642 Performance: 34.599 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-08 14:22:04,402 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 139.05 5645.9 15240 -9593.8 -9593.8 7.1401 7.1488 3.2434 54063 2024-05-08 14:22:43,818 INFO [main.py:798]
{rank 0/64} MD step = 145000 step time: 00:00:00.386972 Performance: 34.602 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-08 14:22:50,645 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145000 29000 138.5 5498 15180 -9681.9 -9681.9 7.1443 7.1519 3.2436 54078 2024-05-08 14:23:29,258 INFO [main.py:798]
{rank 0/64} MD step = 145100 step time: 00:00:00.358529 Performance: 34.604 ns/day 0.694 hours/ns 2.003 steps/s 2024-05-08 14:23:34,370 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 142.32 5963.7 15598 -9634.3 -9634.3 7.1479 7.1571 3.2456 54127 2024-05-08 14:24:14,474 INFO [main.py:798]
{rank 0/64} MD step = 145200 step time: 00:00:00.384397 Performance: 34.606 ns/day 0.694 hours/ns 2.003 steps/s 2024-05-08 14:24:20,123 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 140.03 5617.9 15347 -9729.2 -9729.2 7.152 7.1622 3.2491 54181 2024-05-08 14:24:57,909 INFO [main.py:798]
{rank 0/64} MD step = 145300 step time: 00:00:00.361191 Performance: 34.609 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-08 14:25:02,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145300 29060 140.38 5677.6 15386 -9708.1 -9708.1 7.1576 7.1671 3.2521 54231 2024-05-08 14:25:45,913 INFO [main.py:798]
{rank 0/64} MD step = 145400 step time: 00:00:00.390637 Performance: 34.610 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-08 14:25:52,124 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 140.39 5713.8 15387 -9673.4 -9673.4 7.1633 7.1719 3.2548 54275 2024-05-08 14:26:30,484 INFO [main.py:798]
{rank 0/64} MD step = 145500 step time: 00:00:00.401167 Performance: 34.612 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-08 14:26:36,564 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 139.48 5549.6 15287 -9737.4 -9737.4 7.1692 7.1775 3.2596 54297 2024-05-08 14:27:14,980 INFO [main.py:798]
{rank 0/64} MD step = 145600 step time: 00:00:00.354231 Performance: 34.615 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-08 14:27:20,048 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 138.02 5345.7 15127 -9781.2 -9781.2 7.1746 7.1806 3.2609 54328 2024-05-08 14:27:57,716 INFO [main.py:798]
{rank 0/64} MD step = 145700 step time: 00:00:00.373499 Performance: 34.618 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-08 14:28:04,433 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 139.83 5739.3 15326 -9586.6 -9586.6 7.1784 7.1858 3.2631 54371 2024-05-08 14:28:45,443 INFO [main.py:798]
{rank 0/64} MD step = 145800 step time: 00:00:00.350388 Performance: 34.620 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-08 14:28:51,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145800 29160 138.36 5521.6 15165 -9643 -9643 7.183 7.1901 3.2636 54393 2024-05-08 14:29:31,268 INFO [main.py:798]
{rank 0/64} MD step = 145900 step time: 00:00:00.374805 Performance: 34.621 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-08 14:29:37,600 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 139.77 5679.5 15319 -9639.2 -9639.2 7.1893 7.1956 3.2659 54413 2024-05-08 14:30:16,066 INFO [main.py:798]
{rank 0/64} MD step = 146000 step time: 00:00:00.371100 Performance: 34.624 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-08 14:30:20,393 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 141.29 5691.5 15486 -9794.2 -9794.2 7.1956 7.1993 3.2682 54466 2024-05-08 14:31:01,204 INFO [main.py:798]
{rank 0/64} MD step = 146100 step time: 00:00:00.371690 Performance: 34.626 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-08 14:31:08,180 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 140.62 5781.6 15412 -9630.4 -9630.4 7.2002 7.2052 3.27 54514 2024-05-08 14:31:47,563 INFO [main.py:798]
{rank 0/64} MD step = 146200 step time: 00:00:00.357169 Performance: 34.628 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-08 14:31:51,802 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 139.4 5625 15278 -9653.4 -9653.4 7.2046 7.209 3.2722 54580 2024-05-08 14:32:32,294 INFO [main.py:798]
{rank 0/64} MD step = 146300 step time: 00:00:00.380081 Performance: 34.630 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-08 14:32:38,618 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 140.88 5717.7 15441 -9723.2 -9723.2 7.2083 7.2139 3.2741 54587 2024-05-08 14:33:17,202 INFO [main.py:798]
{rank 0/64} MD step = 146400 step time: 00:00:00.388216 Performance: 34.633 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-08 14:33:24,250 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 140.16 5775.5 15361 -9586 -9586 7.2131 7.218 3.2772 54633 2024-05-08 14:34:03,840 INFO [main.py:798]
{rank 0/64} MD step = 146500 step time: 00:00:00.385530 Performance: 34.634 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-08 14:34:08,351 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 141.83 5922.9 15545 -9622.1 -9622.1 7.2162 7.2233 3.2789 54647 2024-05-08 14:34:47,936 INFO [main.py:798]
{rank 0/64} MD step = 146600 step time: 00:00:00.385981 Performance: 34.637 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-08 14:34:53,699 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 141.76 5808.7 15537 -9728 -9728 7.222 7.2303 3.2804 54683 2024-05-08 14:35:32,640 INFO [main.py:798]
{rank 0/64} MD step = 146700 step time: 00:00:00.381263 Performance: 34.639 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:35:41,306 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 140.34 5638 15381 -9743 -9743 7.2248 7.2347 3.2825 54744 2024-05-08 14:36:27,723 INFO [main.py:798]
{rank 0/64} MD step = 146800 step time: 00:00:00.403918 Performance: 34.637 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-08 14:36:36,915 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 140.6 5698.6 15410 -9710.9 -9710.9 7.2281 7.2413 3.2856 54766 2024-05-08 14:37:16,381 INFO [main.py:798]
{rank 0/64} MD step = 146900 step time: 00:00:00.399890 Performance: 34.638 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-08 14:37:23,241 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 141.6 5780.7 15519 -9738.6 -9738.6 7.2336 7.2457 3.2885 54810 2024-05-08 14:38:00,717 INFO [main.py:798]
{rank 0/64} MD step = 147000 step time: 00:00:00.390262 Performance: 34.640 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:38:08,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147000 29400 138.68 5456.2 15199 -9743.1 -9743.1 7.2395 7.2509 3.2912 54845 2024-05-08 14:38:45,668 INFO [main.py:798]
{rank 0/64} MD step = 147100 step time: 00:00:00.375972 Performance: 34.642 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:38:54,975 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 140.16 5644.8 15362 -9716.8 -9716.8 7.2444 7.2558 3.2941 54873 2024-05-08 14:39:32,236 INFO [main.py:798]
{rank 0/64} MD step = 147200 step time: 00:00:00.386809 Performance: 34.644 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:39:39,346 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 139.15 5583.2 15251 -9667.5 -9667.5 7.2498 7.2615 3.2962 54886 2024-05-08 14:40:17,872 INFO [main.py:798]
{rank 0/64} MD step = 147300 step time: 00:00:00.413579 Performance: 34.646 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:40:24,388 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 140.5 5709.5 15399 -9689.6 -9689.6 7.254 7.2676 3.2973 54924 2024-05-08 14:41:07,493 INFO [main.py:798]
{rank 0/64} MD step = 147400 step time: 00:00:00.397884 Performance: 34.646 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:41:16,029 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 140.25 5695 15372 -9677 -9677 7.2592 7.2734 3.3003 54975 2024-05-08 14:41:54,619 INFO [main.py:798]
{rank 0/64} MD step = 147500 step time: 00:00:00.416008 Performance: 34.647 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:42:02,674 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 140.72 5748 15423 -9674.6 -9674.6 7.2633 7.2802 3.3002 54993 2024-05-08 14:42:42,840 INFO [main.py:798]
{rank 0/64} MD step = 147600 step time: 00:00:00.379540 Performance: 34.648 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:42:53,175 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 139.03 5509.5 15238 -9728.7 -9728.7 7.2671 7.2857 3.3024 55069 2024-05-08 14:43:31,116 INFO [main.py:798]
{rank 0/64} MD step = 147700 step time: 00:00:00.374729 Performance: 34.649 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:43:39,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147700 29540 140.67 5684.3 15418 -9733.5 -9733.5 7.2718 7.292 3.3028 55079 2024-05-08 14:44:15,333 INFO [main.py:798]
{rank 0/64} MD step = 147800 step time: 00:00:00.333785 Performance: 34.652 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:45:07,030 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 139.91 5592.6 15334 -9741.6 -9741.6 7.2743 7.2971 3.3032 55100 2024-05-08 14:45:47,194 INFO [main.py:798]
{rank 0/64} MD step = 147900 step time: 00:00:00.372496 Performance: 34.632 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-08 14:45:54,502 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 140.52 5723.8 15401 -9677.4 -9677.4 7.2792 7.3011 3.3053 55141 2024-05-08 14:46:32,960 INFO [main.py:798]
{rank 0/64} MD step = 148000 step time: 00:00:00.358358 Performance: 34.634 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-08 14:46:39,123 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 138.04 5425.5 15129 -9703.9 -9703.9 7.2854 7.3043 3.3068 55180 2024-05-08 14:47:18,866 INFO [main.py:798]
{rank 0/64} MD step = 148100 step time: 00:00:00.364429 Performance: 34.636 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-08 14:47:26,474 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 139.65 5624.7 15305 -9680.7 -9680.7 7.2895 7.3104 3.3083 55220 2024-05-08 14:48:05,192 INFO [main.py:798]
{rank 0/64} MD step = 148200 step time: 00:00:00.417238 Performance: 34.637 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-08 14:48:12,297 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 140.49 5671 15398 -9727 -9727 7.295 7.315 3.3104 55260 2024-05-08 14:48:51,805 INFO [main.py:798]
{rank 0/64} MD step = 148300 step time: 00:00:00.354840 Performance: 34.639 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:48:58,644 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 139.28 5671.6 15266 -9594.2 -9594.2 7.3002 7.3196 3.3133 55321 2024-05-08 14:49:37,715 INFO [main.py:798]
{rank 0/64} MD step = 148400 step time: 00:00:00.366026 Performance: 34.641 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:49:45,854 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 143.29 6116.6 15705 -9588.7 -9588.7 7.3044 7.3251 3.3157 55323 2024-05-08 14:50:23,711 INFO [main.py:798]
{rank 0/64} MD step = 148500 step time: 00:00:00.356106 Performance: 34.643 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:50:34,546 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 140.95 5819.7 15448 -9628.2 -9628.2 7.3088 7.3289 3.3171 55368 2024-05-08 14:51:14,184 INFO [main.py:798]
{rank 0/64} MD step = 148600 step time: 00:00:00.381095 Performance: 34.642 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:51:20,630 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 139.47 5684.6 15286 -9601.2 -9601.2 7.3119 7.3334 3.3187 55422 2024-05-08 14:51:59,255 INFO [main.py:798]
{rank 0/64} MD step = 148700 step time: 00:00:00.375620 Performance: 34.645 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:52:08,788 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 139.56 5536.3 15296 -9760.1 -9760.1 7.3146 7.34 3.321 55451 2024-05-08 14:52:49,532 INFO [main.py:798]
{rank 0/64} MD step = 148800 step time: 00:00:00.370635 Performance: 34.644 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:52:55,936 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 139.79 5713.6 15321 -9607.8 -9607.8 7.3219 7.3457 3.3245 55492 2024-05-08 14:53:35,647 INFO [main.py:798]
{rank 0/64} MD step = 148900 step time: 00:00:00.421474 Performance: 34.646 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:53:42,391 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 141.4 5816.6 15498 -9681.5 -9681.5 7.3257 7.3501 3.3248 55524 2024-05-08 14:54:20,956 INFO [main.py:798]
{rank 0/64} MD step = 149000 step time: 00:00:00.354566 Performance: 34.648 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:54:26,494 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 138.03 5411.3 15128 -9716.8 -9716.8 7.3305 7.3543 3.3284 55532 2024-05-08 14:55:09,332 INFO [main.py:798]
{rank 0/64} MD step = 149100 step time: 00:00:00.380186 Performance: 34.649 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:55:16,274 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 140.68 5713.1 15419 -9705.6 -9705.6 7.337 7.3595 3.3313 55565 2024-05-08 14:55:52,653 INFO [main.py:798]
{rank 0/64} MD step = 149200 step time: 00:00:00.369308 Performance: 34.652 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:56:01,125 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 138.92 5584.8 15226 -9641.4 -9641.4 7.3421 7.3654 3.3335 55604 2024-05-08 14:56:39,664 INFO [main.py:798]
{rank 0/64} MD step = 149300 step time: 00:00:00.380316 Performance: 34.653 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:56:48,461 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 140.55 5694.4 15404 -9710 -9710 7.3472 7.3691 3.3362 55648 2024-05-08 14:57:27,907 INFO [main.py:798]
{rank 0/64} MD step = 149400 step time: 00:00:00.336627 Performance: 34.654 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:57:38,929 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 139.71 5650.4 15313 -9662.2 -9662.2 7.3511 7.3744 3.3375 55675 2024-05-08 14:58:17,297 INFO [main.py:798]
{rank 0/64} MD step = 149500 step time: 00:00:00.360819 Performance: 34.654 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:58:27,604 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 141.23 5762.7 15479 -9716.7 -9716.7 7.3541 7.3782 3.3388 55689 2024-05-08 14:59:06,651 INFO [main.py:798]
{rank 0/64} MD step = 149600 step time: 00:00:00.388264 Performance: 34.655 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-08 14:59:14,759 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 138.38 5391.7 15166 -9774.4 -9774.4 7.3589 7.3834 3.3404 55731 2024-05-08 14:59:53,493 INFO [main.py:798]
{rank 0/64} MD step = 149700 step time: 00:00:00.377953 Performance: 34.656 ns/day 0.693 hours/ns 2.006 steps/s 2024-05-08 15:00:01,239 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 137.44 5302.5 15064 -9761.3 -9761.3 7.3634 7.3893 3.3429 55787 2024-05-08 15:00:39,766 INFO [main.py:798]
{rank 0/64} MD step = 149800 step time: 00:00:00.383798 Performance: 34.658 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-08 15:00:51,512 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 138.89 5502.9 15223 -9720 -9720 7.3698 7.3925 3.3438 55817 2024-05-08 15:01:30,971 INFO [main.py:798]
{rank 0/64} MD step = 149900 step time: 00:00:00.420266 Performance: 34.657 ns/day 0.693 hours/ns 2.006 steps/s 2024-05-08 15:01:37,260 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 140.9 5826.4 15443 -9616.5 -9616.5 7.3756 7.3967 3.343 55842 2024-05-08 15:02:17,543 INFO [main.py:798]
{rank 0/64} MD step = 150000 step time: 00:00:00.340493 Performance: 34.659 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-08 15:02:34,349 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 138.52 5430 15182 -9752.1 -9752.1 7.3789 7.4007 3.3463 55887 2024-05-08 15:03:12,444 INFO [main.py:798]
{rank 0/64} MD step = 150100 step time: 00:00:00.382883 Performance: 34.656 ns/day 0.693 hours/ns 2.006 steps/s 2024-05-08 15:03:19,303 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 140.19 5586.8 15365 -9778 -9778 7.386 7.4058 3.3476 55886 2024-05-08 15:03:57,528 INFO [main.py:798]
{rank 0/64} MD step = 150200 step time: 00:00:00.391578 Performance: 34.658 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-08 15:04:03,467 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 138.54 5483 15184 -9700.9 -9700.9 7.3916 7.4102 3.3492 55971 2024-05-08 15:04:41,565 INFO [main.py:798]
{rank 0/64} MD step = 150300 step time: 00:00:00.422805 Performance: 34.661 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-08 15:04:51,647 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 139.23 5543.2 15260 -9716.3 -9716.3 7.3971 7.4154 3.3521 55982 2024-05-08 15:05:30,254 INFO [main.py:798]
{rank 0/64} MD step = 150400 step time: 00:00:00.409607 Performance: 34.662 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-08 15:05:40,648 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 139.69 5567.7 15310 -9742.7 -9742.7 7.4036 7.4202 3.3531 56025 2024-05-08 15:06:19,325 INFO [main.py:798]
{rank 0/64} MD step = 150500 step time: 00:00:00.420932 Performance: 34.662 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-08 15:06:26,277 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 141.04 5705.5 15459 -9753.1 -9753.1 7.4084 7.4271 3.3564 56027 2024-05-08 15:07:05,093 INFO [main.py:798]
{rank 0/64} MD step = 150600 step time: 00:00:00.382549 Performance: 34.664 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-08 15:07:09,470 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 139.85 5559.5 15328 -9768.5 -9768.5 7.4126 7.4324 3.3584 56063 2024-05-08 15:07:48,691 INFO [main.py:798]
{rank 0/64} MD step = 150700 step time: 00:00:00.419497 Performance: 34.667 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-08 15:07:55,520 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 141.24 5701.7 15480 -9778.7 -9778.7 7.4173 7.4381 3.3618 56116 2024-05-08 15:08:33,542 INFO [main.py:798]
{rank 0/64} MD step = 150800 step time: 00:00:00.419264 Performance: 34.669 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-08 15:08:38,533 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 140.25 5632.1 15372 -9739.9 -9739.9 7.4213 7.4449 3.3651 56118 2024-05-08 15:09:18,224 INFO [main.py:798]
{rank 0/64} MD step = 150900 step time: 00:00:00.375583 Performance: 34.671 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-08 15:09:24,909 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 141.59 5866.4 15519 -9652.2 -9652.2 7.427 7.4501 3.3694 56191 2024-05-08 15:10:04,003 INFO [main.py:798]
{rank 0/64} MD step = 151000 step time: 00:00:00.377220 Performance: 34.673 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-08 15:10:10,315 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 140.48 5754.7 15397 -9642.6 -9642.6 7.4318 7.4557 3.3709 56220 2024-05-08 15:10:52,416 INFO [main.py:798]
{rank 0/64} MD step = 151100 step time: 00:00:00.360662 Performance: 34.674 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-08 15:10:58,696 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 140.78 5718.2 15429 -9711 -9711 7.4366 7.4604 3.3757 56258 2024-05-08 15:11:37,513 INFO [main.py:798]
{rank 0/64} MD step = 151200 step time: 00:00:00.372260 Performance: 34.676 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-08 15:11:43,112 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 139.63 5594.3 15304 -9709.6 -9709.6 7.4411 7.4652 3.3782 56310 2024-05-08 15:12:22,436 INFO [main.py:798]
{rank 0/64} MD step = 151300 step time: 00:00:00.383552 Performance: 34.678 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-08 15:12:31,236 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 139.66 5582 15307 -9724.7 -9724.7 7.4454 7.4717 3.3816 56312 2024-05-08 15:13:10,115 INFO [main.py:798]
{rank 0/64} MD step = 151400 step time: 00:00:00.365204 Performance: 34.679 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-08 15:13:22,496 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 136.93 5318.5 15008 -9689.6 -9689.6 7.4517 7.4761 3.3842 56346 2024-05-08 15:14:01,920 INFO [main.py:798]
{rank 0/64} MD step = 151500 step time: 00:00:00.338334 Performance: 34.679 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-08 15:14:09,248 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151500 30300 141.29 5839.8 15486 -9645.8 -9645.8 7.4562 7.481 3.3853 56431 2024-05-08 15:14:48,363 INFO [main.py:798]
{rank 0/64} MD step = 151600 step time: 00:00:00.360626 Performance: 34.680 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-08 15:14:54,206 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 139.35 5643.5 15273 -9629.6 -9629.6 7.4622 7.4867 3.3876 56452 2024-05-08 15:15:31,019 INFO [main.py:798]
{rank 0/64} MD step = 151700 step time: 00:00:00.399348 Performance: 34.683 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-08 15:15:36,965 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 139.07 5476.4 15242 -9766 -9766 7.4674 7.4924 3.3922 56489 2024-05-08 15:16:17,412 INFO [main.py:798]
{rank 0/64} MD step = 151800 step time: 00:00:00.370133 Performance: 34.685 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-08 15:16:24,907 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 140.6 5608.1 15409 -9801.3 -9801.3 7.4729 7.4976 3.3945 56514 2024-05-08 15:17:04,668 INFO [main.py:798]
{rank 0/64} MD step = 151900 step time: 00:00:00.381754 Performance: 34.686 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-08 15:17:11,333 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 141.84 5828.9 15546 -9716.9 -9716.9 7.4769 7.5016 3.3946 56561 2024-05-08 15:17:50,165 INFO [main.py:798]
{rank 0/64} MD step = 152000 step time: 00:00:00.377122 Performance: 34.688 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-08 15:17:56,998 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 138.17 5527.6 15143 -9615.7 -9615.7 7.4818 7.5069 3.3976 56599 2024-05-08 15:18:36,303 INFO [main.py:798]
{rank 0/64} MD step = 152100 step time: 00:00:00.382179 Performance: 34.690 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-08 15:18:45,551 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 140.82 5815.1 15434 -9619.1 -9619.1 7.4878 7.5115 3.3994 56624 2024-05-08 15:19:26,717 INFO [main.py:798]
{rank 0/64} MD step = 152200 step time: 00:00:00.397202 Performance: 34.689 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-08 15:19:34,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152200 30440 139.62 5588.7 15303 -9713.9 -9713.9 7.4931 7.5156 3.3993 56645 2024-05-08 15:20:13,978 INFO [main.py:798]
{rank 0/64} MD step = 152300 step time: 00:00:00.382247 Performance: 34.691 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-08 15:20:22,577 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 140.63 5688.9 15413 -9723.9 -9723.9 7.4962 7.5191 3.4016 56672 2024-05-08 15:21:00,537 INFO [main.py:798]
{rank 0/64} MD step = 152400 step time: 00:00:00.376526 Performance: 34.692 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-08 15:21:07,112 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 140.76 5525.7 15427 -9901.3 -9901.3 7.5003 7.5243 3.4035 56688 2024-05-08 15:21:47,131 INFO [main.py:798]
{rank 0/64} MD step = 152500 step time: 00:00:00.385919 Performance: 34.694 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-08 15:21:52,341 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 140.52 5753.2 15401 -9647.5 -9647.5 7.503 7.5287 3.4043 56737 2024-05-08 15:22:30,793 INFO [main.py:798]
{rank 0/64} MD step = 152600 step time: 00:00:00.388092 Performance: 34.696 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-08 15:22:45,620 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 140.27 5708.7 15374 -9665.2 -9665.2 7.5073 7.5348 3.4082 56766 2024-05-08 15:23:23,665 INFO [main.py:798]
{rank 0/64} MD step = 152700 step time: 00:00:00.390482 Performance: 34.695 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-08 15:23:29,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152700 30540 141.09 5884.1 15463 -9579.3 -9579.3 7.5112 7.5417 3.4086 56787 2024-05-08 15:24:08,312 INFO [main.py:798]
{rank 0/64} MD step = 152800 step time: 00:00:00.361165 Performance: 34.697 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-08 15:24:15,209 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 141.84 5838.4 15546 -9707.2 -9707.2 7.515 7.5455 3.4119 56837 2024-05-08 15:24:53,910 INFO [main.py:798]
{rank 0/64} MD step = 152900 step time: 00:00:00.380403 Performance: 34.699 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-08 15:25:05,605 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 141.03 5793.5 15457 -9663.4 -9663.4 7.5213 7.5513 3.4129 56866 2024-05-08 15:25:44,597 INFO [main.py:798]
{rank 0/64} MD step = 153000 step time: 00:00:00.382438 Performance: 34.699 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-08 15:25:49,432 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 138.66 5477.2 15198 -9720.4 -9720.4 7.5261 7.5571 3.415 56904 2024-05-08 15:26:30,376 INFO [main.py:798]
{rank 0/64} MD step = 153100 step time: 00:00:00.387944 Performance: 34.701 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-08 15:26:38,951 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 141.8 5838 15542 -9703.6 -9703.6 7.5305 7.5621 3.4159 56921 2024-05-08 15:27:18,407 INFO [main.py:798]
{rank 0/64} MD step = 153200 step time: 00:00:00.389229 Performance: 34.702 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-08 15:27:24,625 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 141.81 5780.1 15543 -9762.8 -9762.8 7.5353 7.5675 3.419 56958 2024-05-08 15:28:02,176 INFO [main.py:798]
{rank 0/64} MD step = 153300 step time: 00:00:00.409625 Performance: 34.704 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-08 15:28:09,535 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 139.54 5526.6 15294 -9767.1 -9767.1 7.5401 7.5721 3.4215 56972 2024-05-08 15:28:47,907 INFO [main.py:798]
{rank 0/64} MD step = 153400 step time: 00:00:00.427620 Performance: 34.706 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-08 15:28:55,185 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 139.65 5656.3 15305 -9649.2 -9649.2 7.5473 7.5786 3.4222 56988 2024-05-08 15:29:34,368 INFO [main.py:798]
{rank 0/64} MD step = 153500 step time: 00:00:00.392474 Performance: 34.708 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-08 15:29:41,231 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 140.89 5860.1 15442 -9581.7 -9581.7 7.554 7.5836 3.4225 57048 2024-05-08 15:30:21,699 INFO [main.py:798]
{rank 0/64} MD step = 153600 step time: 00:00:00.368123 Performance: 34.709 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-08 15:30:28,728 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 142.29 5934.5 15595 -9660.3 -9660.3 7.5572 7.5882 3.4221 57114 2024-05-08 15:31:07,769 INFO [main.py:798]
{rank 0/64} MD step = 153700 step time: 00:00:00.367067 Performance: 34.710 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-08 15:31:14,338 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 138.52 5518.8 15182 -9662.7 -9662.7 7.5641 7.5915 3.4239 57126 2024-05-08 15:31:55,381 INFO [main.py:798]
{rank 0/64} MD step = 153800 step time: 00:00:00.345290 Performance: 34.711 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-08 15:32:02,668 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 140.06 5705.1 15350 -9645.3 -9645.3 7.5682 7.5972 3.4268 57153 2024-05-08 15:32:41,187 INFO [main.py:798]
{rank 0/64} MD step = 153900 step time: 00:00:00.363404 Performance: 34.713 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-08 15:32:50,689 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 140.05 5605.7 15349 -9743.6 -9743.6 7.5741 7.6031 3.4307 57188 2024-05-08 15:33:30,267 INFO [main.py:798]
{rank 0/64} MD step = 154000 step time: 00:00:00.385889 Performance: 34.714 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-08 15:33:37,248 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 140.96 5790.1 15449 -9658.9 -9658.9 7.5796 7.609 3.4321 57233 2024-05-08 15:34:17,236 INFO [main.py:798]
{rank 0/64} MD step = 154100 step time: 00:00:00.383504 Performance: 34.715 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-08 15:34:24,358 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 140.88 5771.9 15441 -9669.2 -9669.2 7.5826 7.617 3.4353 57267 2024-05-08 15:35:04,009 INFO [main.py:798]
{rank 0/64} MD step = 154200 step time: 00:00:00.350457 Performance: 34.716 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-08 15:35:08,642 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 139.23 5609.3 15259 -9649.9 -9649.9 7.5873 7.6232 3.4379 57294 2024-05-08 15:35:50,456 INFO [main.py:798]
{rank 0/64} MD step = 154300 step time: 00:00:00.389164 Performance: 34.718 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-08 15:36:01,341 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 138.33 5475 15161 -9685.8 -9685.8 7.5915 7.6285 3.4403 57365 2024-05-08 15:36:40,243 INFO [main.py:798]
{rank 0/64} MD step = 154400 step time: 00:00:00.381065 Performance: 34.718 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-08 15:36:50,151 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 138.26 5551.8 15154 -9601.8 -9601.8 7.5969 7.6366 3.4412 57397 2024-05-08 15:37:29,752 INFO [main.py:798]
{rank 0/64} MD step = 154500 step time: 00:00:00.355225 Performance: 34.718 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-08 15:37:38,583 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 141.23 5800.7 15479 -9678.3 -9678.3 7.6034 7.6414 3.4444 57411 2024-05-08 15:38:17,401 INFO [main.py:798]
{rank 0/64} MD step = 154600 step time: 00:00:00.348727 Performance: 34.719 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-08 15:38:23,101 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 139.18 5531.2 15254 -9722.7 -9722.7 7.6073 7.6469 3.4487 57459 2024-05-08 15:39:02,714 INFO [main.py:798]
{rank 0/64} MD step = 154700 step time: 00:00:00.370909 Performance: 34.721 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-08 15:39:09,771 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 138.1 5402.3 15136 -9734 -9734 7.6134 7.6535 3.4526 57496 2024-05-08 15:39:54,845 INFO [main.py:798]
{rank 0/64} MD step = 154800 step time: 00:00:00.409872 Performance: 34.720 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-08 15:40:02,841 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 139.23 5607.2 15260 -9653 -9653 7.6185 7.6581 3.4553 57519 2024-05-08 15:40:42,445 INFO [main.py:798]
{rank 0/64} MD step = 154900 step time: 00:00:00.398235 Performance: 34.721 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-08 15:40:51,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154900 30980 138.34 5439 15162 -9722.9 -9722.9 7.6233 7.6617 3.4595 57570 2024-05-08 15:41:30,105 INFO [main.py:798]
{rank 0/64} MD step = 155000 step time: 00:00:00.391434 Performance: 34.722 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-08 15:41:38,153 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 136.8 5293.8 14994 -9700.1 -9700.1 7.6289 7.6646 3.4601 57621 2024-05-08 15:42:17,700 INFO [main.py:798]
{rank 0/64} MD step = 155100 step time: 00:00:00.383147 Performance: 34.723 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-08 15:42:24,248 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 139.84 5711.1 15326 -9615.3 -9615.3 7.632 7.6678 3.4617 57644 2024-05-08 15:43:03,244 INFO [main.py:798]
{rank 0/64} MD step = 155200 step time: 00:00:00.377131 Performance: 34.724 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-08 15:43:07,598 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 142.41 5818.7 15608 -9789.6 -9789.6 7.6379 7.6734 3.4632 57660 2024-05-08 15:43:48,319 INFO [main.py:798]
{rank 0/64} MD step = 155300 step time: 00:00:00.346276 Performance: 34.727 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-08 15:43:54,850 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 139.23 5717.2 15260 -9542.3 -9542.3 7.643 7.6799 3.4673 57737 2024-05-08 15:44:33,698 INFO [main.py:798]
{rank 0/64} MD step = 155400 step time: 00:00:00.395033 Performance: 34.729 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-08 15:44:40,483 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 139.16 5661.7 15252 -9590.6 -9590.6 7.6474 7.6854 3.4708 57773 2024-05-08 15:45:19,579 INFO [main.py:798]
{rank 0/64} MD step = 155500 step time: 00:00:00.389701 Performance: 34.730 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-08 15:45:25,730 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 139.36 5645.3 15274 -9628.3 -9628.3 7.6527 7.6916 3.4742 57797 2024-05-08 15:46:04,892 INFO [main.py:798]
{rank 0/64} MD step = 155600 step time: 00:00:00.403683 Performance: 34.732 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-08 15:46:12,503 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 139.29 5499.1 15266 -9767.3 -9767.3 7.6565 7.6958 3.4763 57816 2024-05-08 15:46:51,227 INFO [main.py:798]
{rank 0/64} MD step = 155700 step time: 00:00:00.422256 Performance: 34.734 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-08 15:46:57,873 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 139.08 5369.8 15244 -9873.9 -9873.9 7.6629 7.703 3.4816 57869 2024-05-08 15:47:37,830 INFO [main.py:798]
{rank 0/64} MD step = 155800 step time: 00:00:00.412903 Performance: 34.735 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-08 15:47:43,926 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 139.09 5529.9 15245 -9715 -9715 7.6685 7.7083 3.4832 57928 2024-05-08 15:48:21,842 INFO [main.py:798]
{rank 0/64} MD step = 155900 step time: 00:00:00.400865 Performance: 34.738 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-08 15:48:32,643 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 139.41 5518.7 15280 -9761 -9761 7.6713 7.7151 3.4855 57942 2024-05-08 15:49:12,875 INFO [main.py:798]
{rank 0/64} MD step = 156000 step time: 00:00:00.418593 Performance: 34.737 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-08 15:49:19,840 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 141.34 5743.5 15491 -9747.3 -9747.3 7.6773 7.72 3.4881 57969 2024-05-08 15:49:57,523 INFO [main.py:798]
{rank 0/64} MD step = 156100 step time: 00:00:00.393347 Performance: 34.739 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-08 15:50:04,713 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 138.96 5551.5 15230 -9678.2 -9678.2 7.6829 7.7225 3.4899 57997 2024-05-08 15:50:47,178 INFO [main.py:798]
{rank 0/64} MD step = 156200 step time: 00:00:00.427825 Performance: 34.740 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-08 15:50:55,768 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 140.75 5675 15427 -9751.8 -9751.8 7.6876 7.7268 3.4911 58055 2024-05-08 15:51:35,729 INFO [main.py:798]
{rank 0/64} MD step = 156300 step time: 00:00:00.409968 Performance: 34.740 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-08 15:51:44,202 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 141.64 5869.5 15524 -9654.1 -9654.1 7.6933 7.7343 3.4912 58087 2024-05-08 15:52:23,850 INFO [main.py:798]
{rank 0/64} MD step = 156400 step time: 00:00:00.410113 Performance: 34.741 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-08 15:52:30,598 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 138.1 5497.7 15136 -9638.6 -9638.6 7.6993 7.7402 3.494 58127 2024-05-08 15:53:09,432 INFO [main.py:798]
{rank 0/64} MD step = 156500 step time: 00:00:00.407749 Performance: 34.743 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-08 15:53:16,865 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 142.75 5870.4 15646 -9775.2 -9775.2 7.7046 7.7451 3.4961 58175 2024-05-08 15:53:54,866 INFO [main.py:798]
{rank 0/64} MD step = 156600 step time: 00:00:00.408052 Performance: 34.745 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-08 15:54:00,435 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 139.93 5468.9 15337 -9868 -9868 7.7108 7.7496 3.4978 58172 2024-05-08 15:54:38,881 INFO [main.py:798]
{rank 0/64} MD step = 156700 step time: 00:00:00.399795 Performance: 34.747 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-08 15:54:46,660 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 140.47 5679 15396 -9716.8 -9716.8 7.7135 7.754 3.5022 58240 2024-05-08 15:55:25,715 INFO [main.py:798]
{rank 0/64} MD step = 156800 step time: 00:00:00.403032 Performance: 34.748 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-08 15:55:33,482 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 140.63 5654.4 15414 -9759.4 -9759.4 7.7173 7.7593 3.5006 58230 2024-05-08 15:56:11,315 INFO [main.py:798]
{rank 0/64} MD step = 156900 step time: 00:00:00.353701 Performance: 34.750 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-08 15:56:26,201 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 139.68 5720.6 15309 -9588.4 -9588.4 7.7222 7.7637 3.5034 58290 2024-05-08 15:57:06,749 INFO [main.py:798]
{rank 0/64} MD step = 157000 step time: 00:00:00.409192 Performance: 34.748 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-08 15:57:15,447 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 138.7 5470.3 15201 -9730.9 -9730.9 7.7272 7.7694 3.5052 58328 2024-05-08 15:57:54,398 INFO [main.py:798]
{rank 0/64} MD step = 157100 step time: 00:00:00.406216 Performance: 34.749 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-08 15:58:07,521 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 142.17 5852.3 15582 -9730 -9730 7.735 7.7737 3.5068 58349 2024-05-08 15:58:46,144 INFO [main.py:798]
{rank 0/64} MD step = 157200 step time: 00:00:00.362783 Performance: 34.748 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-08 15:58:55,547 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 140.85 5753.6 15438 -9684 -9684 7.7421 7.7804 3.5111 58395 2024-05-08 15:59:35,356 INFO [main.py:798]
{rank 0/64} MD step = 157300 step time: 00:00:00.368281 Performance: 34.748 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-08 15:59:40,560 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 138.91 5569.7 15224 -9654.6 -9654.6 7.7479 7.7849 3.5136 58426 2024-05-08 16:00:21,433 INFO [main.py:798]
{rank 0/64} MD step = 157400 step time: 00:00:00.368541 Performance: 34.750 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-08 16:00:32,037 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 140.67 5655.3 15418 -9762.3 -9762.3 7.7518 7.7884 3.5148 58472 2024-05-08 16:01:10,149 INFO [main.py:798]
{rank 0/64} MD step = 157500 step time: 00:00:00.405407 Performance: 34.750 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-08 16:01:18,840 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 140.26 5815.7 15373 -9556.9 -9556.9 7.7562 7.794 3.5145 58520 2024-05-08 16:01:58,775 INFO [main.py:798]
{rank 0/64} MD step = 157600 step time: 00:00:00.418982 Performance: 34.751 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-08 16:02:06,260 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157600 31520 139.45 5653.3 15284 -9630.5 -9630.5 7.7607 7.7991 3.5188 58546 2024-05-08 16:02:44,143 INFO [main.py:798]
{rank 0/64} MD step = 157700 step time: 00:00:00.365737 Performance: 34.752 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-08 16:02:51,503 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 138.01 5559.4 15126 -9566.6 -9566.6 7.766 7.8012 3.5222 58578 2024-05-08 16:03:29,088 INFO [main.py:798]
{rank 0/64} MD step = 157800 step time: 00:00:00.391102 Performance: 34.755 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-08 16:03:42,371 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 139.31 5514.7 15269 -9754 -9754 7.7696 7.808 3.5261 58612 2024-05-08 16:04:21,627 INFO [main.py:798]
{rank 0/64} MD step = 157900 step time: 00:00:00.385037 Performance: 34.753 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-08 16:04:26,899 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 140.3 5694.1 15377 -9683.4 -9683.4 7.7751 7.8111 3.5283 58641 2024-05-08 16:05:07,658 INFO [main.py:798]
{rank 0/64} MD step = 158000 step time: 00:00:00.378809 Performance: 34.755 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-08 16:05:14,411 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 140.38 5658.8 15386 -9727 -9727 7.778 7.8161 3.5282 58657 2024-05-08 16:05:53,831 INFO [main.py:798]
{rank 0/64} MD step = 158100 step time: 00:00:00.388111 Performance: 34.757 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-08 16:06:00,299 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 142.74 5894.6 15644 -9749.8 -9749.8 7.7852 7.8224 3.5301 58691 2024-05-08 16:06:39,765 INFO [main.py:798]
{rank 0/64} MD step = 158200 step time: 00:00:00.383746 Performance: 34.758 ns/day 0.690 hours/ns 2.011 steps/s 2024-05-08 16:06:45,398 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 139.82 5567.3 15324 -9756.7 -9756.7 7.7889 7.828 3.532 58728 2024-05-08 16:07:26,364 INFO [main.py:798]
{rank 0/64} MD step = 158300 step time: 00:00:00.367497 Performance: 34.760 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 16:07:35,895 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 140.74 5569.4 15426 -9856.3 -9856.3 7.7949 7.8331 3.534 58759 2024-05-08 16:08:13,829 INFO [main.py:798]
{rank 0/64} MD step = 158400 step time: 00:00:00.362332 Performance: 34.761 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 16:08:24,657 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 141.99 5862.9 15562 -9699.6 -9699.6 7.7996 7.8386 3.536 58803 2024-05-08 16:09:03,496 INFO [main.py:798]
{rank 0/64} MD step = 158500 step time: 00:00:00.384372 Performance: 34.761 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 16:09:13,445 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 141.13 5785.6 15467 -9681.8 -9681.8 7.8063 7.8438 3.5394 58839 2024-05-08 16:09:52,965 INFO [main.py:798]
{rank 0/64} MD step = 158600 step time: 00:00:00.395877 Performance: 34.761 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 16:09:58,868 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 140.74 5854.9 15425 -9570.4 -9570.4 7.8128 7.8499 3.5435 58897 2024-05-08 16:10:39,650 INFO [main.py:798]
{rank 0/64} MD step = 158700 step time: 00:00:00.414162 Performance: 34.762 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 16:10:47,211 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 138.68 5391.5 15200 -9808 -9808 7.8182 7.8543 3.5493 58930 2024-05-08 16:11:25,425 INFO [main.py:798]
{rank 0/64} MD step = 158800 step time: 00:00:00.395750 Performance: 34.764 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 16:11:36,534 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 139.51 5626.2 15290 -9664.2 -9664.2 7.8231 7.857 3.5494 58983 2024-05-08 16:12:15,371 INFO [main.py:798]
{rank 0/64} MD step = 158900 step time: 00:00:00.390084 Performance: 34.764 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 16:12:22,091 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 139.09 5399.9 15245 -9844.6 -9844.6 7.8308 7.8617 3.5531 58976 2024-05-08 16:13:00,922 INFO [main.py:798]
{rank 0/64} MD step = 159000 step time: 00:00:00.388376 Performance: 34.765 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 16:13:07,140 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159000 31800 141 5758.9 15453 -9694.5 -9694.5 7.8346 7.8662 3.5563 58992 2024-05-08 16:13:45,956 INFO [main.py:798]
{rank 0/64} MD step = 159100 step time: 00:00:00.401543 Performance: 34.768 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 16:13:53,496 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 142.33 5910.8 15600 -9689.2 -9689.2 7.8408 7.8719 3.5574 59021 2024-05-08 16:14:31,561 INFO [main.py:798]
{rank 0/64} MD step = 159200 step time: 00:00:00.421600 Performance: 34.769 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 16:14:39,981 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 137.92 5403.1 15116 -9713.3 -9713.3 7.8433 7.8757 3.559 59060 2024-05-08 16:15:20,896 INFO [main.py:798]
{rank 0/64} MD step = 159300 step time: 00:00:00.412297 Performance: 34.769 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 16:15:33,595 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 140.52 5803.6 15401 -9597.6 -9597.6 7.8492 7.8804 3.5626 59117 2024-05-08 16:16:12,077 INFO [main.py:798]
{rank 0/64} MD step = 159400 step time: 00:00:00.395264 Performance: 34.769 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 16:16:37,521 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 139.36 5545.1 15274 -9729.3 -9729.3 7.8548 7.8867 3.5649 59135 2024-05-08 16:17:12,583 INFO [main.py:798]
{rank 0/64} MD step = 159500 step time: 00:00:00.344182 Performance: 34.764 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 16:17:21,508 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 143.2 6080 15694 -9614.4 -9614.4 7.8575 7.8913 3.5661 59191 2024-05-08 16:17:59,609 INFO [main.py:798]
{rank 0/64} MD step = 159600 step time: 00:00:00.365085 Performance: 34.765 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 16:18:06,382 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 139.79 5637.4 15321 -9683.8 -9683.8 7.8607 7.8955 3.5674 59190 2024-05-08 16:18:44,461 INFO [main.py:798]
{rank 0/64} MD step = 159700 step time: 00:00:00.365338 Performance: 34.767 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 16:18:50,842 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 137.79 5290.6 15102 -9811.5 -9811.5 7.8661 7.9006 3.569 59244 2024-05-08 16:19:30,797 INFO [main.py:798]
{rank 0/64} MD step = 159800 step time: 00:00:00.369282 Performance: 34.769 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 16:19:37,125 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 140.69 5751.7 15420 -9668.6 -9668.6 7.8699 7.9051 3.5721 59305 2024-05-08 16:20:16,105 INFO [main.py:798]
{rank 0/64} MD step = 159900 step time: 00:00:00.380337 Performance: 34.771 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 16:20:21,506 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 141.21 5749.2 15477 -9727.6 -9727.6 7.8744 7.9087 3.5763 59347 2024-05-08 16:21:00,871 INFO [main.py:798]
{rank 0/64} MD step = 160000 step time: 00:00:00.388704 Performance: 34.773 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 16:21:05,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160000 32000 143.03 5877.6 15676 -9798.6 -9798.6 7.8792 7.912 3.5786 59363 2024-05-08 16:21:46,664 INFO [main.py:798]
{rank 0/64} MD step = 160100 step time: 00:00:00.405021 Performance: 34.775 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 16:21:59,898 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 137.24 5348 15042 -9693.8 -9693.8 7.8848 7.917 3.5804 59399 2024-05-08 16:22:37,783 INFO [main.py:798]
{rank 0/64} MD step = 160200 step time: 00:00:00.429493 Performance: 34.774 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 16:22:45,851 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 138.83 5444.6 15216 -9771 -9771 7.889 7.9213 3.5828 59396 2024-05-08 16:23:23,849 INFO [main.py:798]
{rank 0/64} MD step = 160300 step time: 00:00:00.382440 Performance: 34.776 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 16:23:32,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160300 32060 142.34 5910.7 15601 -9689.9 -9689.9 7.8943 7.9272 3.5852 59466 2024-05-08 16:24:11,577 INFO [main.py:798]
{rank 0/64} MD step = 160400 step time: 00:00:00.380181 Performance: 34.776 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-08 16:24:19,565 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 141.61 5930.5 15521 -9590.1 -9590.1 7.8995 7.9342 3.5863 59485 2024-05-08 16:24:59,915 INFO [main.py:798]
{rank 0/64} MD step = 160500 step time: 00:00:00.359844 Performance: 34.777 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-08 16:25:07,047 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 141.13 5817 15468 -9650.8 -9650.8 7.9039 7.939 3.5888 59501 2024-05-08 16:25:46,525 INFO [main.py:798]
{rank 0/64} MD step = 160600 step time: 00:00:00.391672 Performance: 34.778 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-08 16:25:52,571 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 137.83 5484.5 15106 -9622 -9622 7.9084 7.9429 3.5936 59526 2024-05-08 16:26:31,219 INFO [main.py:798]
{rank 0/64} MD step = 160700 step time: 00:00:00.395992 Performance: 34.781 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-08 16:26:41,960 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 139.51 5610.3 15290 -9679.8 -9679.8 7.9127 7.947 3.5978 59568 2024-05-08 16:27:21,435 INFO [main.py:798]
{rank 0/64} MD step = 160800 step time: 00:00:00.367702 Performance: 34.780 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-08 16:27:29,556 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 141.79 5851 15541 -9689.5 -9689.5 7.9192 7.9532 3.6001 59612 2024-05-08 16:28:07,575 INFO [main.py:798]
{rank 0/64} MD step = 160900 step time: 00:00:00.355126 Performance: 34.782 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-08 16:28:16,859 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 141.08 5713.5 15463 -9749.3 -9749.3 7.9235 7.9584 3.6029 59648 2024-05-08 16:28:55,301 INFO [main.py:798]
{rank 0/64} MD step = 161000 step time: 00:00:00.395708 Performance: 34.783 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-08 16:29:01,979 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 139.56 5598.6 15296 -9697.9 -9697.9 7.9297 7.9644 3.6062 59718 2024-05-08 16:29:40,101 INFO [main.py:798]
{rank 0/64} MD step = 161100 step time: 00:00:00.355145 Performance: 34.785 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-08 16:29:47,431 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 139.2 5472.7 15257 -9784.2 -9784.2 7.9349 7.9703 3.6087 59749 2024-05-08 16:30:26,212 INFO [main.py:798]
{rank 0/64} MD step = 161200 step time: 00:00:00.331986 Performance: 34.786 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-08 16:30:32,396 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 138.61 5651.3 15192 -9540.3 -9540.3 7.9405 7.9733 3.6107 59835 2024-05-08 16:31:09,674 INFO [main.py:798]
{rank 0/64} MD step = 161300 step time: 00:00:00.393706 Performance: 34.789 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-08 16:31:15,044 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 139.85 5679.6 15328 -9648.4 -9648.4 7.9458 7.9787 3.6118 59827 2024-05-08 16:31:54,831 INFO [main.py:798]
{rank 0/64} MD step = 161400 step time: 00:00:00.410974 Performance: 34.791 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-08 16:32:03,176 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 140.09 5552.7 15354 -9801.4 -9801.4 7.9523 7.984 3.6142 59836 2024-05-08 16:32:42,469 INFO [main.py:798]
{rank 0/64} MD step = 161500 step time: 00:00:00.365877 Performance: 34.792 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-08 16:32:48,502 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 138.05 5484.3 15131 -9646.6 -9646.6 7.9574 7.9887 3.6158 59878 2024-05-08 16:33:27,589 INFO [main.py:798]
{rank 0/64} MD step = 161600 step time: 00:00:00.376980 Performance: 34.794 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-08 16:33:33,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161600 32320 140.39 5658.3 15387 -9728.6 -9728.6 7.9615 7.9929 3.6202 59931 2024-05-08 16:34:17,315 INFO [main.py:798]
{rank 0/64} MD step = 161700 step time: 00:00:00.388525 Performance: 34.794 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-08 16:34:23,903 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 140.88 5730.9 15440 -9709.5 -9709.5 7.9662 7.9982 3.6215 59951 2024-05-08 16:35:05,567 INFO [main.py:798]
{rank 0/64} MD step = 161800 step time: 00:00:00.399129 Performance: 34.794 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-08 16:35:11,877 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 139.23 5557.9 15260 -9702.4 -9702.4 7.9716 8.0023 3.6239 59987 2024-05-08 16:35:50,236 INFO [main.py:798]
{rank 0/64} MD step = 161900 step time: 00:00:00.412001 Performance: 34.797 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-08 16:35:56,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161900 32380 140.99 5814.9 15452 -9637.5 -9637.5 7.9774 8.0079 3.6254 60039 2024-05-08 16:36:35,153 INFO [main.py:798]
{rank 0/64} MD step = 162000 step time: 00:00:00.388005 Performance: 34.799 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-08 16:36:40,448 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 140.01 5596.6 15345 -9748.6 -9748.6 7.9836 8.0129 3.6268 60056 2024-05-08 16:37:19,763 INFO [main.py:798]
{rank 0/64} MD step = 162100 step time: 00:00:00.364639 Performance: 34.801 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-08 16:37:27,004 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 139.57 5673.9 15297 -9622.8 -9622.8 7.9868 8.0163 3.6286 60103 2024-05-08 16:38:06,553 INFO [main.py:798]
{rank 0/64} MD step = 162200 step time: 00:00:00.402888 Performance: 34.802 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-08 16:38:14,177 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 142.11 5898.3 15575 -9676.9 -9676.9 7.991 8.0216 3.6324 60111 2024-05-08 16:38:52,926 INFO [main.py:798]
{rank 0/64} MD step = 162300 step time: 00:00:00.425519 Performance: 34.804 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-08 16:39:03,781 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 139.73 5661.4 15314 -9653.1 -9653.1 7.9977 8.0272 3.6354 60160 2024-05-08 16:39:42,368 INFO [main.py:798]
{rank 0/64} MD step = 162400 step time: 00:00:00.419162 Performance: 34.804 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-08 16:39:47,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162400 32480 139.89 5649.5 15333 -9683.1 -9683.1 8.0021 8.0319 3.6377 60189 2024-05-08 16:40:30,086 INFO [main.py:798]
{rank 0/64} MD step = 162500 step time: 00:00:00.419354 Performance: 34.804 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-08 16:40:36,651 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 139.96 5677.7 15340 -9662.6 -9662.6 8.0051 8.0384 3.6404 60222 2024-05-08 16:41:15,506 INFO [main.py:798]
{rank 0/64} MD step = 162600 step time: 00:00:00.412315 Performance: 34.806 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-08 16:41:24,966 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 139.86 5535.1 15329 -9794.2 -9794.2 8.0081 8.0426 3.6433 60239 2024-05-08 16:42:02,760 INFO [main.py:798]
{rank 0/64} MD step = 162700 step time: 00:00:00.385774 Performance: 34.807 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-08 16:42:08,859 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 141.54 5858.8 15513 -9654.5 -9654.5 8.0151 8.0465 3.647 60298 2024-05-08 16:42:48,165 INFO [main.py:798]
{rank 0/64} MD step = 162800 step time: 00:00:00.377531 Performance: 34.809 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-08 16:43:02,483 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 141.46 5891.2 15504 -9612.9 -9612.9 8.0203 8.0531 3.6497 60321 2024-05-08 16:43:40,741 INFO [main.py:798]
{rank 0/64} MD step = 162900 step time: 00:00:00.418882 Performance: 34.808 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-08 16:43:45,988 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 140.76 5578.1 15427 -9849.1 -9849.1 8.0254 8.0585 3.6524 60343 2024-05-08 16:44:28,677 INFO [main.py:798]
{rank 0/64} MD step = 163000 step time: 00:00:00.394676 Performance: 34.809 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-08 16:44:35,426 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 143.17 5940 15692 -9752 -9752 8.0306 8.0632 3.6545 60393 2024-05-08 16:45:14,426 INFO [main.py:798]
{rank 0/64} MD step = 163100 step time: 00:00:00.359996 Performance: 34.810 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-08 16:45:21,391 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 140.94 5531.9 15447 -9915.1 -9915.1 8.0371 8.07 3.6571 60410 2024-05-08 16:46:03,050 INFO [main.py:798]
{rank 0/64} MD step = 163200 step time: 00:00:00.393172 Performance: 34.811 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-08 16:46:08,409 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 137.76 5266 15099 -9832.9 -9832.9 8.0415 8.0759 3.6595 60430 2024-05-08 16:46:48,107 INFO [main.py:798]
{rank 0/64} MD step = 163300 step time: 00:00:00.402461 Performance: 34.813 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-08 16:46:55,258 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 138.19 5433.9 15146 -9712.2 -9712.2 8.0467 8.0823 3.6601 60460 2024-05-08 16:47:33,279 INFO [main.py:798]
{rank 0/64} MD step = 163400 step time: 00:00:00.392078 Performance: 34.815 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-08 16:47:42,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163400 32680 139.94 5584.7 15337 -9752.7 -9752.7 8.0533 8.0864 3.6629 60509 2024-05-08 16:48:21,511 INFO [main.py:798]
{rank 0/64} MD step = 163500 step time: 00:00:00.407825 Performance: 34.815 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-08 16:48:27,326 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 140.5 5652.9 15399 -9746.5 -9746.5 8.0597 8.092 3.6639 60528 2024-05-08 16:49:05,878 INFO [main.py:798]
{rank 0/64} MD step = 163600 step time: 00:00:00.372289 Performance: 34.817 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-08 16:49:11,321 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 140.91 5756.8 15444 -9686.9 -9686.9 8.0669 8.0968 3.6645 60551 2024-05-08 16:49:49,422 INFO [main.py:798]
{rank 0/64} MD step = 163700 step time: 00:00:00.426514 Performance: 34.820 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-08 16:49:56,348 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 141.4 5689.7 15498 -9808.1 -9808.1 8.072 8.102 3.667 60594 2024-05-08 16:50:34,983 INFO [main.py:798]
{rank 0/64} MD step = 163800 step time: 00:00:00.407175 Performance: 34.822 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-08 16:50:46,104 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 139.43 5551.7 15282 -9730 -9730 8.0767 8.1073 3.6683 60660 2024-05-08 16:51:23,557 INFO [main.py:798]
{rank 0/64} MD step = 163900 step time: 00:00:00.417170 Performance: 34.822 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-08 16:51:29,540 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 142.07 5936.5 15571 -9634.7 -9634.7 8.0815 8.1105 3.6687 60690 2024-05-08 16:52:06,850 INFO [main.py:798]
{rank 0/64} MD step = 164000 step time: 00:00:00.396477 Performance: 34.825 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-08 16:52:12,536 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 138.6 5533.4 15191 -9657.1 -9657.1 8.0848 8.1167 3.6703 60701 2024-05-08 16:52:53,275 INFO [main.py:798]
{rank 0/64} MD step = 164100 step time: 00:00:00.369363 Performance: 34.826 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-08 16:52:59,719 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 138.47 5464.7 15177 -9712.1 -9712.1 8.0894 8.1198 3.6713 60725 2024-05-08 16:53:39,346 INFO [main.py:798]
{rank 0/64} MD step = 164200 step time: 00:00:00.359650 Performance: 34.828 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-08 16:53:45,565 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 139.8 5606.5 15323 -9716.2 -9716.2 8.0951 8.1232 3.6763 60785 2024-05-08 16:54:24,603 INFO [main.py:798]
{rank 0/64} MD step = 164300 step time: 00:00:00.369373 Performance: 34.830 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-08 16:54:32,088 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 138.78 5578.9 15210 -9631.5 -9631.5 8.1015 8.1271 3.6778 60825 2024-05-08 16:55:10,797 INFO [main.py:798]
{rank 0/64} MD step = 164400 step time: 00:00:00.408809 Performance: 34.831 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-08 16:55:15,278 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 141.69 5955.7 15529 -9573.6 -9573.6 8.1061 8.132 3.6819 60874 2024-05-08 16:55:56,890 INFO [main.py:798]
{rank 0/64} MD step = 164500 step time: 00:00:00.444502 Performance: 34.833 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-08 16:56:03,020 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 139.65 5505.4 15306 -9800.8 -9800.8 8.1111 8.1369 3.6845 60905 2024-05-08 16:56:42,179 INFO [main.py:798]
{rank 0/64} MD step = 164600 step time: 00:00:00.377093 Performance: 34.835 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-08 16:56:57,932 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 139.31 5557.4 15269 -9711.6 -9711.6 8.1167 8.1404 3.6871 60923 2024-05-08 16:57:32,608 INFO [main.py:798]
{rank 0/64} MD step = 164700 step time: 00:00:00.355994 Performance: 34.834 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-08 16:57:40,701 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 138.89 5531.9 15223 -9690.7 -9690.7 8.1235 8.1444 3.6881 60978 2024-05-08 16:58:18,873 INFO [main.py:798]
{rank 0/64} MD step = 164800 step time: 00:00:00.397268 Performance: 34.836 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-08 16:58:25,225 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 139.16 5507.9 15252 -9744.1 -9744.1 8.1291 8.1502 3.6892 61009 2024-05-08 16:59:03,283 INFO [main.py:798]
{rank 0/64} MD step = 164900 step time: 00:00:00.419177 Performance: 34.838 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-08 16:59:10,023 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 138.96 5493.9 15230 -9736.4 -9736.4 8.1334 8.155 3.692 61036 2024-05-08 16:59:49,194 INFO [main.py:798]
{rank 0/64} MD step = 165000 step time: 00:00:00.350927 Performance: 34.839 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-08 16:59:56,332 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 139.79 5562.2 15321 -9758.7 -9758.7 8.1391 8.16 3.6937 61076 2024-05-08 17:00:35,184 INFO [main.py:798]
{rank 0/64} MD step = 165100 step time: 00:00:00.370335 Performance: 34.841 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-08 17:00:42,135 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 141.82 5932.5 15544 -9611.6 -9611.6 8.1432 8.1651 3.6955 61125 2024-05-08 17:01:21,307 INFO [main.py:798]
{rank 0/64} MD step = 165200 step time: 00:00:00.397496 Performance: 34.842 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-08 17:01:28,737 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 139.72 5622.5 15313 -9690.4 -9690.4 8.1479 8.1703 3.6988 61144 2024-05-08 17:02:08,376 INFO [main.py:798]
{rank 0/64} MD step = 165300 step time: 00:00:00.378590 Performance: 34.843 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-08 17:02:13,845 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 140.88 5604.6 15441 -9836.3 -9836.3 8.1521 8.1769 3.7003 61188 2024-05-08 17:02:54,398 INFO [main.py:798]
{rank 0/64} MD step = 165400 step time: 00:00:00.381349 Performance: 34.845 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-08 17:03:01,659 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 139.24 5598.7 15261 -9662.5 -9662.5 8.1582 8.1812 3.7037 61217 2024-05-08 17:03:40,173 INFO [main.py:798]
{rank 0/64} MD step = 165500 step time: 00:00:00.354852 Performance: 34.847 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-08 17:03:48,059 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 139.74 5640.1 15315 -9675.4 -9675.4 8.1645 8.186 3.7036 61277 2024-05-08 17:04:26,091 INFO [main.py:798]
{rank 0/64} MD step = 165600 step time: 00:00:00.399622 Performance: 34.848 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-08 17:04:32,447 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 139.44 5545.9 15283 -9737.2 -9737.2 8.1675 8.1916 3.7067 61292 2024-05-08 17:05:11,943 INFO [main.py:798]
{rank 0/64} MD step = 165700 step time: 00:00:00.381704 Performance: 34.850 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-08 17:05:18,602 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 140.28 5669.9 15375 -9705.4 -9705.4 8.1712 8.1978 3.709 61375 2024-05-08 17:06:10,204 INFO [main.py:798]
{rank 0/64} MD step = 165800 step time: 00:00:00.399134 Performance: 34.846 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-08 17:06:16,997 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 141.34 5807.1 15491 -9683.8 -9683.8 8.1776 8.2033 3.7123 61378 2024-05-08 17:06:56,257 INFO [main.py:798]
{rank 0/64} MD step = 165900 step time: 00:00:00.354217 Performance: 34.848 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-08 17:07:03,494 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 136.88 5301.8 15002 -9700.3 -9700.3 8.1811 8.2105 3.7151 61384 2024-05-08 17:07:41,882 INFO [main.py:798]
{rank 0/64} MD step = 166000 step time: 00:00:00.355173 Performance: 34.849 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-08 17:07:48,009 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 139.76 5827.1 15318 -9491.2 -9491.2 8.1862 8.2138 3.7152 61462 2024-05-08 17:08:26,561 INFO [main.py:798]
{rank 0/64} MD step = 166100 step time: 00:00:00.383512 Performance: 34.851 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-08 17:08:33,694 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 137.75 5472.8 15098 -9624.7 -9624.7 8.1915 8.2209 3.7166 61467 2024-05-08 17:09:12,477 INFO [main.py:798]
{rank 0/64} MD step = 166200 step time: 00:00:00.378915 Performance: 34.853 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-08 17:09:18,660 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 139.97 5678.7 15341 -9661.9 -9661.9 8.1936 8.2255 3.7153 61530 2024-05-08 17:09:57,954 INFO [main.py:798]
{rank 0/64} MD step = 166300 step time: 00:00:00.383150 Performance: 34.855 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-08 17:10:04,331 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 140.55 5746.2 15405 -9658.4 -9658.4 8.1979 8.2295 3.7174 61589 2024-05-08 17:10:42,388 INFO [main.py:798]
{rank 0/64} MD step = 166400 step time: 00:00:00.385115 Performance: 34.857 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-08 17:10:48,183 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 139.19 5625.2 15256 -9630.7 -9630.7 8.2038 8.2347 3.7196 61623 2024-05-08 17:11:27,516 INFO [main.py:798]
{rank 0/64} MD step = 166500 step time: 00:00:00.370130 Performance: 34.859 ns/day 0.688 hours/ns 2.017 steps/s 2024-05-08 17:11:34,887 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 140.66 5657.8 15416 -9758.6 -9758.6 8.2083 8.2387 3.7214 61630 2024-05-08 17:12:15,464 INFO [main.py:798]
{rank 0/64} MD step = 166600 step time: 00:00:00.357938 Performance: 34.859 ns/day 0.688 hours/ns 2.017 steps/s 2024-05-08 17:12:20,036 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 139.41 5709.6 15279 -9569.5 -9569.5 8.2146 8.242 3.7253 61706 2024-05-08 17:13:00,696 INFO [main.py:798]
{rank 0/64} MD step = 166700 step time: 00:00:00.367925 Performance: 34.861 ns/day 0.688 hours/ns 2.017 steps/s 2024-05-08 17:13:07,617 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 138.29 5526 15157 -9630.6 -9630.6 8.2187 8.2482 3.727 61716 2024-05-08 17:13:47,044 INFO [main.py:798]
{rank 0/64} MD step = 166800 step time: 00:00:00.378501 Performance: 34.863 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 17:13:51,821 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 138.63 5517.6 15194 -9676.3 -9676.3 8.2237 8.2544 3.7289 61766 2024-05-08 17:14:32,166 INFO [main.py:798]
{rank 0/64} MD step = 166900 step time: 00:00:00.379946 Performance: 34.864 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 17:14:39,040 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 141.32 5830.8 15489 -9658 -9658 8.228 8.2607 3.7314 61801 2024-05-08 17:15:17,842 INFO [main.py:798]
{rank 0/64} MD step = 167000 step time: 00:00:00.381769 Performance: 34.866 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 17:15:24,966 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 140.61 5795.4 15411 -9615.7 -9615.7 8.2327 8.2657 3.7335 61861 2024-05-08 17:16:03,866 INFO [main.py:798]
{rank 0/64} MD step = 167100 step time: 00:00:00.390591 Performance: 34.868 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 17:16:13,516 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 142.19 5720.9 15585 -9863.8 -9863.8 8.2385 8.2702 3.7368 61847 2024-05-08 17:16:52,350 INFO [main.py:798]
{rank 0/64} MD step = 167200 step time: 00:00:00.367139 Performance: 34.868 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 17:16:57,074 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 139.87 5616.2 15330 -9714.2 -9714.2 8.2424 8.2725 3.7363 61922 2024-05-08 17:17:37,680 INFO [main.py:798]
{rank 0/64} MD step = 167300 step time: 00:00:00.410970 Performance: 34.870 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 17:17:44,769 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 138.8 5661.7 15212 -9550.4 -9550.4 8.2467 8.2776 3.7397 61967 2024-05-08 17:18:23,216 INFO [main.py:798]
{rank 0/64} MD step = 167400 step time: 00:00:00.389099 Performance: 34.871 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 17:18:29,409 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 139.39 5663.2 15277 -9613.8 -9613.8 8.251 8.2847 3.7419 62000 2024-05-08 17:19:07,863 INFO [main.py:798]
{rank 0/64} MD step = 167500 step time: 00:00:00.406540 Performance: 34.874 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 17:19:12,986 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 138.26 5590.4 15153 -9562.6 -9562.6 8.2555 8.2888 3.7413 62032 2024-05-08 17:19:52,496 INFO [main.py:798]
{rank 0/64} MD step = 167600 step time: 00:00:00.382439 Performance: 34.876 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 17:20:02,204 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 140.83 5778.9 15435 -9655.7 -9655.7 8.2583 8.2926 3.7414 62055 2024-05-08 17:20:44,621 INFO [main.py:798]
{rank 0/64} MD step = 167700 step time: 00:00:00.401533 Performance: 34.875 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 17:20:53,469 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 139.75 5662.7 15316 -9653.7 -9653.7 8.2628 8.2959 3.7433 62100 2024-05-08 17:21:32,207 INFO [main.py:798]
{rank 0/64} MD step = 167800 step time: 00:00:00.406502 Performance: 34.875 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 17:21:38,972 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 139.85 5667.4 15328 -9660.6 -9660.6 8.2682 8.3014 3.7456 62154 2024-05-08 17:22:19,551 INFO [main.py:798]
{rank 0/64} MD step = 167900 step time: 00:00:00.392418 Performance: 34.876 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 17:22:24,664 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 136.71 5343.8 14983 -9639.5 -9639.5 8.2726 8.3075 3.7471 62176 2024-05-08 17:23:03,661 INFO [main.py:798]
{rank 0/64} MD step = 168000 step time: 00:00:00.417647 Performance: 34.879 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 17:23:12,791 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 140.27 5654 15373 -9719.4 -9719.4 8.2764 8.3128 3.7493 62196 2024-05-08 17:23:51,149 INFO [main.py:798]
{rank 0/64} MD step = 168100 step time: 00:00:00.397016 Performance: 34.879 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 17:23:56,728 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 140.4 5710.5 15388 -9677.3 -9677.3 8.2788 8.317 3.7527 62234 2024-05-08 17:24:35,026 INFO [main.py:798]
{rank 0/64} MD step = 168200 step time: 00:00:00.403813 Performance: 34.882 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-08 17:24:42,349 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 140.5 5666.1 15399 -9733.3 -9733.3 8.2849 8.3221 3.7542 62270 2024-05-08 17:25:21,255 INFO [main.py:798]
{rank 0/64} MD step = 168300 step time: 00:00:00.385838 Performance: 34.883 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-08 17:25:26,221 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 137.49 5360.6 15069 -9708.3 -9708.3 8.2908 8.3274 3.7554 62308 2024-05-08 17:26:06,128 INFO [main.py:798]
{rank 0/64} MD step = 168400 step time: 00:00:00.421699 Performance: 34.885 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-08 17:26:12,483 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 139.73 5538.1 15315 -9776.5 -9776.5 8.2961 8.3333 3.7586 62322 2024-05-08 17:26:51,825 INFO [main.py:798]
{rank 0/64} MD step = 168500 step time: 00:00:00.395028 Performance: 34.887 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-08 17:26:58,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168500 33700 139.62 5687.1 15303 -9615.5 -9615.5 8.3014 8.3389 3.7602 62380 2024-05-08 17:27:36,796 INFO [main.py:798]
{rank 0/64} MD step = 168600 step time: 00:00:00.393406 Performance: 34.889 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-08 17:27:41,557 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 141.87 5894.6 15549 -9654.3 -9654.3 8.3057 8.3444 3.7621 62428 2024-05-08 17:28:21,926 INFO [main.py:798]
{rank 0/64} MD step = 168700 step time: 00:00:00.373000 Performance: 34.890 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-08 17:28:28,116 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 139.49 5578.9 15288 -9709.4 -9709.4 8.3129 8.3502 3.7645 62444 2024-05-08 17:29:06,379 INFO [main.py:798]
{rank 0/64} MD step = 168800 step time: 00:00:00.354353 Performance: 34.893 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-08 17:29:13,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168800 33760 139.95 5667.5 15339 -9671.6 -9671.6 8.3177 8.354 3.7681 62505 2024-05-08 17:29:53,551 INFO [main.py:798]
{rank 0/64} MD step = 168900 step time: 00:00:00.365837 Performance: 34.894 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-08 17:30:01,761 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 139.87 5666.5 15330 -9663.2 -9663.2 8.3224 8.3608 3.7697 62515 2024-05-08 17:30:40,186 INFO [main.py:798]
{rank 0/64} MD step = 169000 step time: 00:00:00.381550 Performance: 34.895 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-08 17:30:45,767 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 141.31 5809.5 15487 -9678 -9678 8.3269 8.3638 3.7721 62545 2024-05-08 17:31:25,711 INFO [main.py:798]
{rank 0/64} MD step = 169100 step time: 00:00:00.385795 Performance: 34.896 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-08 17:31:36,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169100 33820 139.7 5477.9 15311 -9833.4 -9833.4 8.3333 8.3691 3.7742 62568 2024-05-08 17:32:15,352 INFO [main.py:798]
{rank 0/64} MD step = 169200 step time: 00:00:00.405436 Performance: 34.896 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-08 17:32:21,382 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 138.77 5489 15210 -9720.9 -9720.9 8.338 8.3753 3.7763 62595 2024-05-08 17:33:02,368 INFO [main.py:798]
{rank 0/64} MD step = 169300 step time: 00:00:00.395372 Performance: 34.897 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-08 17:33:08,145 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 139.63 5527.5 15303 -9776 -9776 8.3412 8.3801 3.7762 62614 2024-05-08 17:33:46,051 INFO [main.py:798]
{rank 0/64} MD step = 169400 step time: 00:00:00.367471 Performance: 34.900 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-08 17:33:51,131 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 140.87 5760.6 15440 -9678.9 -9678.9 8.3471 8.3863 3.7793 62661 2024-05-08 17:34:31,357 INFO [main.py:798]
{rank 0/64} MD step = 169500 step time: 00:00:00.356494 Performance: 34.902 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-08 17:34:38,065 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 139.61 5699.1 15302 -9602.6 -9602.6 8.3549 8.3925 3.7829 62703 2024-05-08 17:35:16,898 INFO [main.py:798]
{rank 0/64} MD step = 169600 step time: 00:00:00.351233 Performance: 34.903 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-08 17:35:23,998 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 137.94 5508.1 15119 -9610.4 -9610.4 8.3612 8.3962 3.7843 62774 2024-05-08 17:36:02,822 INFO [main.py:798]
{rank 0/64} MD step = 169700 step time: 00:00:00.354956 Performance: 34.905 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-08 17:36:09,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169700 33940 141.35 5910.8 15492 -9581 -9581 8.3662 8.4021 3.7854 62779 2024-05-08 17:36:47,388 INFO [main.py:798]
{rank 0/64} MD step = 169800 step time: 00:00:00.365606 Performance: 34.907 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-08 17:36:54,505 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 138.61 5621.6 15191 -9569.9 -9569.9 8.3731 8.4086 3.7887 62812 2024-05-08 17:37:32,962 INFO [main.py:798]
{rank 0/64} MD step = 169900 step time: 00:00:00.361174 Performance: 34.908 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-08 17:37:38,916 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 139.03 5596 15238 -9641.6 -9641.6 8.3768 8.414 3.7918 62828 2024-05-08 17:38:18,793 INFO [main.py:798]
{rank 0/64} MD step = 170000 step time: 00:00:00.374249 Performance: 34.910 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-08 17:38:26,468 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 140.25 5732.5 15371 -9638.8 -9638.8 8.382 8.4149 3.7954 62861 2024-05-08 17:39:06,608 INFO [main.py:798]
{rank 0/64} MD step = 170100 step time: 00:00:00.416369 Performance: 34.911 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-08 17:39:12,228 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 136.08 5255.7 14914 -9658.6 -9658.6 8.39 8.4197 3.7969 62897 2024-05-08 17:39:52,138 INFO [main.py:798]
{rank 0/64} MD step = 170200 step time: 00:00:00.393714 Performance: 34.912 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-08 17:39:58,762 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 140.39 5739.9 15387 -9646.6 -9646.6 8.3966 8.4238 3.8005 62930 2024-05-08 17:40:40,109 INFO [main.py:798]
{rank 0/64} MD step = 170300 step time: 00:00:00.376003 Performance: 34.913 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-08 17:40:46,121 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 141.07 5874.3 15461 -9587.2 -9587.2 8.4022 8.4305 3.8039 62969 2024-05-08 17:41:25,441 INFO [main.py:798]
{rank 0/64} MD step = 170400 step time: 00:00:00.372383 Performance: 34.915 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 17:41:33,336 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 138.57 5579.5 15188 -9608.2 -9608.2 8.4092 8.4371 3.8053 62975 2024-05-08 17:42:12,988 INFO [main.py:798]
{rank 0/64} MD step = 170500 step time: 00:00:00.395591 Performance: 34.915 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 17:42:18,825 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 138.91 5491.1 15224 -9733.2 -9733.2 8.4119 8.4418 3.8085 63010 2024-05-08 17:42:57,663 INFO [main.py:798]
{rank 0/64} MD step = 170600 step time: 00:00:00.375507 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 17:43:03,622 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 141.36 5782 15493 -9711 -9711 8.4164 8.4466 3.8105 63038 2024-05-08 17:43:41,932 INFO [main.py:798]
{rank 0/64} MD step = 170700 step time: 00:00:00.372842 Performance: 34.920 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 17:43:49,048 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 139.1 5635.7 15246 -9609.9 -9609.9 8.4206 8.4507 3.8138 63078 2024-05-08 17:44:29,206 INFO [main.py:798]
{rank 0/64} MD step = 170800 step time: 00:00:00.407659 Performance: 34.920 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 17:44:43,631 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 140.39 5736.2 15386 -9650.2 -9650.2 8.4243 8.4545 3.8159 63125 2024-05-08 17:45:22,442 INFO [main.py:798]
{rank 0/64} MD step = 170900 step time: 00:00:00.337371 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 17:45:35,172 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 143.25 6037 15701 -9663.5 -9663.5 8.429 8.4582 3.8186 63146 2024-05-08 17:46:13,165 INFO [main.py:798]
{rank 0/64} MD step = 171000 step time: 00:00:00.381879 Performance: 34.918 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 17:46:20,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171000 34200 138.6 5547.7 15190 -9642.6 -9642.6 8.4346 8.4627 3.8206 63187 2024-05-08 17:47:00,356 INFO [main.py:798]
{rank 0/64} MD step = 171100 step time: 00:00:00.399054 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 17:47:07,825 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 141.39 5817.7 15496 -9678.5 -9678.5 8.4379 8.4682 3.8237 63245 2024-05-08 17:47:45,449 INFO [main.py:798]
{rank 0/64} MD step = 171200 step time: 00:00:00.380777 Performance: 34.921 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 17:47:53,138 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171200 34240 140.06 5698.9 15351 -9652.2 -9652.2 8.4437 8.4717 3.8249 63247 2024-05-08 17:48:32,156 INFO [main.py:798]
{rank 0/64} MD step = 171300 step time: 00:00:00.420213 Performance: 34.922 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 17:48:38,332 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 141.34 5878.5 15491 -9612.7 -9612.7 8.4484 8.4759 3.8273 63322 2024-05-08 17:49:20,309 INFO [main.py:798]
{rank 0/64} MD step = 171400 step time: 00:00:00.355370 Performance: 34.923 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 17:49:26,102 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 140.02 5688.4 15346 -9657.9 -9657.9 8.4545 8.4791 3.8307 63336 2024-05-08 17:50:05,144 INFO [main.py:798]
{rank 0/64} MD step = 171500 step time: 00:00:00.389994 Performance: 34.925 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 17:50:11,453 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 137.89 5451.5 15113 -9661.4 -9661.4 8.46 8.484 3.834 63392 2024-05-08 17:50:50,482 INFO [main.py:798]
{rank 0/64} MD step = 171600 step time: 00:00:00.364784 Performance: 34.926 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 17:50:57,795 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 138.47 5516.2 15176 -9660.1 -9660.1 8.4648 8.4898 3.8358 63381 2024-05-08 17:51:38,108 INFO [main.py:798]
{rank 0/64} MD step = 171700 step time: 00:00:00.368583 Performance: 34.927 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 17:51:44,566 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 141.14 5726.6 15470 -9743 -9743 8.468 8.493 3.8382 63464 2024-05-08 17:52:24,493 INFO [main.py:798]
{rank 0/64} MD step = 171800 step time: 00:00:00.396497 Performance: 34.929 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 17:52:30,408 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 139.24 5627.8 15260 -9632.6 -9632.6 8.4724 8.4966 3.8396 63481 2024-05-08 17:53:09,577 INFO [main.py:798]
{rank 0/64} MD step = 171900 step time: 00:00:00.334246 Performance: 34.930 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 17:53:19,308 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 138.89 5622.4 15222 -9599.9 -9599.9 8.4767 8.5005 3.8421 63515 2024-05-08 17:53:58,426 INFO [main.py:798]
{rank 0/64} MD step = 172000 step time: 00:00:00.365451 Performance: 34.931 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 17:54:06,705 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 139.82 5587.9 15324 -9736.3 -9736.3 8.4823 8.5062 3.8463 63528 2024-05-08 17:54:46,306 INFO [main.py:798]
{rank 0/64} MD step = 172100 step time: 00:00:00.357940 Performance: 34.931 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 17:54:52,667 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 139.01 5593.4 15236 -9642.5 -9642.5 8.4855 8.512 3.8494 63580 2024-05-08 17:55:31,236 INFO [main.py:798]
{rank 0/64} MD step = 172200 step time: 00:00:00.326976 Performance: 34.933 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 17:55:37,501 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 140.62 5697.9 15412 -9714.5 -9714.5 8.4902 8.5155 3.8511 63641 2024-05-08 17:56:17,420 INFO [main.py:798]
{rank 0/64} MD step = 172300 step time: 00:00:00.342633 Performance: 34.934 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 17:56:26,563 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 142.96 5944.4 15669 -9724.5 -9724.5 8.4951 8.5199 3.8547 63653 2024-05-08 17:57:04,731 INFO [main.py:798]
{rank 0/64} MD step = 172400 step time: 00:00:00.362596 Performance: 34.935 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 17:57:11,205 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 141 5641.4 15453 -9812 -9812 8.4999 8.5256 3.8532 63714 2024-05-08 17:57:50,652 INFO [main.py:798]
{rank 0/64} MD step = 172500 step time: 00:00:00.351265 Performance: 34.937 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 17:57:58,158 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 139.76 5559.8 15318 -9758.4 -9758.4 8.5042 8.5297 3.8556 63724 2024-05-08 17:58:37,952 INFO [main.py:798]
{rank 0/64} MD step = 172600 step time: 00:00:00.356590 Performance: 34.938 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 17:58:43,657 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 141.19 5782 15474 -9692.3 -9692.3 8.5093 8.5338 3.8556 63801 2024-05-08 17:59:21,960 INFO [main.py:798]
{rank 0/64} MD step = 172700 step time: 00:00:00.358985 Performance: 34.940 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 17:59:31,291 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 140.09 5692.8 15354 -9660.8 -9660.8 8.5127 8.5391 3.8598 63811 2024-05-08 18:00:09,844 INFO [main.py:798]
{rank 0/64} MD step = 172800 step time: 00:00:00.351807 Performance: 34.941 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 18:00:16,613 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 140.65 5640.6 15415 -9774.4 -9774.4 8.5192 8.5458 3.8625 63822 2024-05-08 18:00:55,566 INFO [main.py:798]
{rank 0/64} MD step = 172900 step time: 00:00:00.362348 Performance: 34.942 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 18:01:07,231 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 138.58 5442.3 15189 -9746.5 -9746.5 8.5238 8.5509 3.8666 63862 2024-05-08 18:01:46,501 INFO [main.py:798]
{rank 0/64} MD step = 173000 step time: 00:00:00.348762 Performance: 34.941 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 18:01:53,725 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 139.64 5642.5 15305 -9662.1 -9662.1 8.5287 8.5558 3.8696 63913 2024-05-08 18:02:32,694 INFO [main.py:798]
{rank 0/64} MD step = 173100 step time: 00:00:00.353377 Performance: 34.943 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 18:02:40,611 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 141.84 5899 15546 -9647 -9647 8.5351 8.5612 3.8738 63959 2024-05-08 18:03:22,271 INFO [main.py:798]
{rank 0/64} MD step = 173200 step time: 00:00:00.364762 Performance: 34.943 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 18:03:29,603 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 139.04 5553.9 15239 -9684.9 -9684.9 8.54 8.5655 3.876 63988 2024-05-08 18:04:08,224 INFO [main.py:798]
{rank 0/64} MD step = 173300 step time: 00:00:00.383948 Performance: 34.944 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 18:04:18,594 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 140.82 5802.5 15434 -9631.7 -9631.7 8.5446 8.5703 3.8768 64019 2024-05-08 18:04:57,382 INFO [main.py:798]
{rank 0/64} MD step = 173400 step time: 00:00:00.382035 Performance: 34.944 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 18:05:04,734 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 141.05 5735 15459 -9723.8 -9723.8 8.5485 8.5748 3.8774 64068 2024-05-08 18:05:43,698 INFO [main.py:798]
{rank 0/64} MD step = 173500 step time: 00:00:00.406625 Performance: 34.946 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 18:05:51,406 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 141.96 5935.5 15559 -9624 -9624 8.5549 8.5798 3.8804 64108 2024-05-08 18:06:29,430 INFO [main.py:798]
{rank 0/64} MD step = 173600 step time: 00:00:00.387701 Performance: 34.947 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 18:06:38,675 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173600 34720 140.18 5630.8 15364 -9733.6 -9733.6 8.5589 8.5845 3.8817 64118 2024-05-08 18:07:16,861 INFO [main.py:798]
{rank 0/64} MD step = 173700 step time: 00:00:00.375157 Performance: 34.948 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 18:07:23,987 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 140.55 5790 15404 -9613.9 -9613.9 8.5641 8.5913 3.886 64164 2024-05-08 18:08:01,750 INFO [main.py:798]
{rank 0/64} MD step = 173800 step time: 00:00:00.369120 Performance: 34.950 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-08 18:08:05,568 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 140.44 5684.9 15393 -9707.7 -9707.7 8.5695 8.5956 3.8884 64183 2024-05-08 18:08:45,923 INFO [main.py:798]
{rank 0/64} MD step = 173900 step time: 00:00:00.409152 Performance: 34.952 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-08 18:08:55,442 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 139.94 5585.4 15338 -9752.2 -9752.2 8.5759 8.5996 3.8908 64210 2024-05-08 18:09:35,728 INFO [main.py:798]
{rank 0/64} MD step = 174000 step time: 00:00:00.365957 Performance: 34.952 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-08 18:09:45,679 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 140.58 5725.9 15408 -9682 -9682 8.5786 8.6051 3.8945 64245 2024-05-08 18:10:24,034 INFO [main.py:798]
{rank 0/64} MD step = 174100 step time: 00:00:00.367228 Performance: 34.952 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-08 18:10:31,281 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 140.03 5778.2 15348 -9569.5 -9569.5 8.5865 8.6096 3.895 64319 2024-05-08 18:11:08,667 INFO [main.py:798]
{rank 0/64} MD step = 174200 step time: 00:00:00.371861 Performance: 34.954 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-08 18:11:15,748 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 140.81 5644.3 15433 -9789.2 -9789.2 8.5895 8.6143 3.8982 64309 2024-05-08 18:11:54,649 INFO [main.py:798]
{rank 0/64} MD step = 174300 step time: 00:00:00.365494 Performance: 34.956 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-08 18:12:01,394 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 140.71 5752.4 15422 -9669.9 -9669.9 8.5931 8.6204 3.9 64338 2024-05-08 18:12:40,311 INFO [main.py:798]
{rank 0/64} MD step = 174400 step time: 00:00:00.342884 Performance: 34.957 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-08 18:12:46,897 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 139.38 5520.5 15276 -9755.3 -9755.3 8.5981 8.6255 3.9026 64394 2024-05-08 18:13:25,697 INFO [main.py:798]
{rank 0/64} MD step = 174500 step time: 00:00:00.392543 Performance: 34.959 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-08 18:13:38,772 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 140.07 5590.8 15352 -9761.4 -9761.4 8.6021 8.6308 3.9049 64428 2024-05-08 18:14:18,884 INFO [main.py:798]
{rank 0/64} MD step = 174600 step time: 00:00:00.393784 Performance: 34.957 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-08 18:14:26,105 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 140.92 5803.2 15445 -9641.9 -9641.9 8.6043 8.6354 3.9072 64473 2024-05-08 18:15:05,171 INFO [main.py:798]
{rank 0/64} MD step = 174700 step time: 00:00:00.405427 Performance: 34.958 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-08 18:15:12,326 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 141.75 5904.4 15536 -9631.4 -9631.4 8.6091 8.6387 3.9085 64514 2024-05-08 18:15:50,457 INFO [main.py:798]
{rank 0/64} MD step = 174800 step time: 00:00:00.409441 Performance: 34.960 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-08 18:15:54,345 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 140.2 5746.2 15367 -9620.4 -9620.4 8.6134 8.6456 3.9124 64533 2024-05-08 18:16:34,570 INFO [main.py:798]
{rank 0/64} MD step = 174900 step time: 00:00:00.420158 Performance: 34.962 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-08 18:16:47,110 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 140.48 5600.2 15397 -9796.5 -9796.5 8.6177 8.6508 3.9146 64553 2024-05-08 18:17:23,661 INFO [main.py:798]
{rank 0/64} MD step = 175000 step time: 00:00:00.376407 Performance: 34.962 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-08 18:17:29,022 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 137.66 5286.8 15087 -9800.4 -9800.4 8.6242 8.6556 3.9165 64585 2024-05-08 18:18:11,628 INFO [main.py:798]
{rank 0/64} MD step = 175100 step time: 00:00:00.407357 Performance: 34.963 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-08 18:18:18,178 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 140.02 5676.9 15346 -9669.4 -9669.4 8.6279 8.6617 3.9177 64654 2024-05-08 18:18:57,220 INFO [main.py:798]
{rank 0/64} MD step = 175200 step time: 00:00:00.358872 Performance: 34.965 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-08 18:19:21,176 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 140.28 5710.8 15375 -9663.8 -9663.8 8.6335 8.6654 3.9207 64666 2024-05-08 18:19:59,413 INFO [main.py:798]
{rank 0/64} MD step = 175300 step time: 00:00:00.385114 Performance: 34.959 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-08 18:20:07,191 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 140.96 5765.3 15449 -9684 -9684 8.638 8.6698 3.9246 64721 2024-05-08 18:20:47,356 INFO [main.py:798]
{rank 0/64} MD step = 175400 step time: 00:00:00.346838 Performance: 34.960 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-08 18:20:56,621 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 141.21 5737.1 15477 -9739.7 -9739.7 8.6423 8.6739 3.9269 64759 2024-05-08 18:21:34,183 INFO [main.py:798]
{rank 0/64} MD step = 175500 step time: 00:00:00.360646 Performance: 34.961 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-08 18:21:42,351 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 139.79 5512.8 15321 -9808.1 -9808.1 8.6486 8.6774 3.9276 64790 2024-05-08 18:22:20,684 INFO [main.py:798]
{rank 0/64} MD step = 175600 step time: 00:00:00.389339 Performance: 34.962 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-08 18:22:25,438 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 140.46 5668.8 15394 -9725.6 -9725.6 8.6538 8.6819 3.9291 64832 2024-05-08 18:23:05,218 INFO [main.py:798]
{rank 0/64} MD step = 175700 step time: 00:00:00.407142 Performance: 34.964 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-08 18:23:13,302 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 139.33 5506.9 15271 -9764 -9764 8.6581 8.6868 3.9306 64864 2024-05-08 18:23:53,462 INFO [main.py:798]
{rank 0/64} MD step = 175800 step time: 00:00:00.412596 Performance: 34.965 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-08 18:23:59,642 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 139.68 5674.7 15309 -9634.6 -9634.6 8.6618 8.6931 3.9336 64956 2024-05-08 18:24:39,344 INFO [main.py:798]
{rank 0/64} MD step = 175900 step time: 00:00:00.386856 Performance: 34.966 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-08 18:24:47,455 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175900 35180 139.31 5499.4 15269 -9769.5 -9769.5 8.6656 8.6976 3.9344 64953 2024-05-08 18:25:25,959 INFO [main.py:798]
{rank 0/64} MD step = 176000 step time: 00:00:00.365561 Performance: 34.967 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-08 18:25:31,729 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 140.83 5608.3 15436 -9827.2 -9827.2 8.6712 8.7019 3.9366 64994 2024-05-08 18:26:10,836 INFO [main.py:798]
{rank 0/64} MD step = 176100 step time: 00:00:00.369719 Performance: 34.969 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-08 18:26:14,952 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 139.07 5555.3 15242 -9686.6 -9686.6 8.676 8.7074 3.9389 65034 2024-05-08 18:26:55,478 INFO [main.py:798]
{rank 0/64} MD step = 176200 step time: 00:00:00.400763 Performance: 34.971 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-08 18:27:01,329 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 138.85 5531.7 15218 -9686 -9686 8.6805 8.7117 3.9418 65079 2024-05-08 18:27:41,456 INFO [main.py:798]
{rank 0/64} MD step = 176300 step time: 00:00:00.443796 Performance: 34.972 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-08 18:27:47,942 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 139.38 5488.8 15276 -9787.3 -9787.3 8.6855 8.7169 3.9443 65082 2024-05-08 18:28:27,273 INFO [main.py:798]
{rank 0/64} MD step = 176400 step time: 00:00:00.402756 Performance: 34.974 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-08 18:28:33,355 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 140.8 5710.2 15432 -9722.1 -9722.1 8.6914 8.7225 3.9473 65121 2024-05-08 18:29:11,637 INFO [main.py:798]
{rank 0/64} MD step = 176500 step time: 00:00:00.400515 Performance: 34.976 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-08 18:29:16,230 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 141.82 5861.4 15544 -9682.3 -9682.3 8.6958 8.7275 3.9489 65180 2024-05-08 18:29:54,633 INFO [main.py:798]
{rank 0/64} MD step = 176600 step time: 00:00:00.369373 Performance: 34.978 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-08 18:29:59,997 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 139.74 5665.3 15316 -9650.3 -9650.3 8.7007 8.733 3.9499 65214 2024-05-08 18:30:38,478 INFO [main.py:798]
{rank 0/64} MD step = 176700 step time: 00:00:00.383028 Performance: 34.981 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-08 18:30:42,863 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 141.58 5943.5 15517 -9573.8 -9573.8 8.7035 8.737 3.9515 65240 2024-05-08 18:31:25,100 INFO [main.py:798]
{rank 0/64} MD step = 176800 step time: 00:00:00.382257 Performance: 34.982 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-08 18:31:32,036 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 139.25 5445.4 15262 -9816.1 -9816.1 8.7094 8.7398 3.9541 65269 2024-05-08 18:32:09,496 INFO [main.py:798]
{rank 0/64} MD step = 176900 step time: 00:00:00.414202 Performance: 34.984 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 18:32:16,491 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 140.83 5675.6 15435 -9759.3 -9759.3 8.7127 8.7465 3.9557 65318 2024-05-08 18:32:55,019 INFO [main.py:798]
{rank 0/64} MD step = 177000 step time: 00:00:00.373921 Performance: 34.985 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 18:33:02,054 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 140.55 5847.8 15404 -9556.1 -9556.1 8.7174 8.7514 3.9585 65366 2024-05-08 18:33:42,295 INFO [main.py:798]
{rank 0/64} MD step = 177100 step time: 00:00:00.407641 Performance: 34.986 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 18:33:48,746 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 141.78 5998.3 15540 -9541.3 -9541.3 8.7216 8.7552 3.9606 65412 2024-05-08 18:34:26,718 INFO [main.py:798]
{rank 0/64} MD step = 177200 step time: 00:00:00.387274 Performance: 34.988 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 18:34:32,938 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 141.62 5825.3 15521 -9696.2 -9696.2 8.7267 8.759 3.9623 65460 2024-05-08 18:35:10,545 INFO [main.py:798]
{rank 0/64} MD step = 177300 step time: 00:00:00.383551 Performance: 34.990 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 18:35:16,300 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 139.74 5687.7 15316 -9628.2 -9628.2 8.7309 8.7634 3.9648 65498 2024-05-08 18:35:54,906 INFO [main.py:798]
{rank 0/64} MD step = 177400 step time: 00:00:00.368509 Performance: 34.992 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 18:36:00,430 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 140.39 5583.1 15387 -9804 -9804 8.7363 8.7665 3.966 65520 2024-05-08 18:36:40,564 INFO [main.py:798]
{rank 0/64} MD step = 177500 step time: 00:00:00.374763 Performance: 34.994 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 18:36:46,885 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 140.56 5687.5 15406 -9718.4 -9718.4 8.7432 8.77 3.9673 65571 2024-05-08 18:37:26,587 INFO [main.py:798]
{rank 0/64} MD step = 177600 step time: 00:00:00.438745 Performance: 34.995 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 18:37:32,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177600 35520 139.7 5684.6 15311 -9626.5 -9626.5 8.748 8.7733 3.9705 65591 2024-05-08 18:38:09,746 INFO [main.py:798]
{rank 0/64} MD step = 177700 step time: 00:00:00.374358 Performance: 34.998 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 18:38:19,336 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 139.92 5486.8 15335 -9848.2 -9848.2 8.7538 8.7787 3.9745 65636 2024-05-08 18:38:58,378 INFO [main.py:798]
{rank 0/64} MD step = 177800 step time: 00:00:00.388585 Performance: 34.998 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 18:39:04,660 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 139.97 5688.2 15341 -9652.8 -9652.8 8.7576 8.7846 3.9766 65648 2024-05-08 18:39:44,032 INFO [main.py:798]
{rank 0/64} MD step = 177900 step time: 00:00:00.383629 Performance: 34.999 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 18:39:53,770 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 138.32 5435.4 15160 -9724.8 -9724.8 8.7612 8.7904 3.9793 65677 2024-05-08 18:40:32,478 INFO [main.py:798]
{rank 0/64} MD step = 178000 step time: 00:00:00.363179 Performance: 35.000 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 18:40:45,030 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 141.81 5904.9 15543 -9638 -9638 8.7664 8.7963 3.9806 65714 2024-05-08 18:41:25,270 INFO [main.py:798]
{rank 0/64} MD step = 178100 step time: 00:00:00.392757 Performance: 34.998 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 18:41:32,283 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 139.48 5757.5 15287 -9529.7 -9529.7 8.7719 8.8007 3.9823 65750 2024-05-08 18:42:10,723 INFO [main.py:798]
{rank 0/64} MD step = 178200 step time: 00:00:00.376758 Performance: 35.000 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 18:42:19,374 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 138.87 5655.7 15221 -9565.1 -9565.1 8.7783 8.8053 3.9828 65771 2024-05-08 18:42:55,696 INFO [main.py:798]
{rank 0/64} MD step = 178300 step time: 00:00:00.356214 Performance: 35.002 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-08 18:43:03,318 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 139.33 5674.2 15271 -9596.6 -9596.6 8.7828 8.8097 3.9862 65805 2024-05-08 18:43:41,470 INFO [main.py:798]
{rank 0/64} MD step = 178400 step time: 00:00:00.352913 Performance: 35.003 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-08 18:43:49,496 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 137.33 5421 15052 -9630.6 -9630.6 8.7872 8.814 3.988 65867 2024-05-08 18:44:29,024 INFO [main.py:798]
{rank 0/64} MD step = 178500 step time: 00:00:00.375398 Performance: 35.004 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-08 18:44:36,685 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 140.03 5653.7 15348 -9694.2 -9694.2 8.7938 8.8197 3.9893 65877 2024-05-08 18:45:14,704 INFO [main.py:798]
{rank 0/64} MD step = 178600 step time: 00:00:00.382167 Performance: 35.005 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-08 18:45:20,899 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 138.06 5507.8 15131 -9623.6 -9623.6 8.7962 8.8228 3.9904 65915 2024-05-08 18:45:59,787 INFO [main.py:798]
{rank 0/64} MD step = 178700 step time: 00:00:00.390835 Performance: 35.007 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-08 18:46:04,961 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 140.95 5852.3 15448 -9595.7 -9595.7 8.8007 8.8288 3.9931 65950 2024-05-08 18:46:46,872 INFO [main.py:798]
{rank 0/64} MD step = 178800 step time: 00:00:00.389672 Performance: 35.008 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-08 18:46:53,700 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 139.93 5636.6 15336 -9699.9 -9699.9 8.8065 8.8336 3.995 65982 2024-05-08 18:47:32,950 INFO [main.py:798]
{rank 0/64} MD step = 178900 step time: 00:00:00.397773 Performance: 35.009 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-08 18:47:42,395 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 141.03 5828.8 15458 -9628.7 -9628.7 8.809 8.8385 3.9971 66009 2024-05-08 18:48:22,341 INFO [main.py:798]
{rank 0/64} MD step = 179000 step time: 00:00:00.423451 Performance: 35.009 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-08 18:48:29,902 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 138.99 5576.5 15233 -9656.5 -9656.5 8.8144 8.8419 3.9972 66059 2024-05-08 18:49:08,757 INFO [main.py:798]
{rank 0/64} MD step = 179100 step time: 00:00:00.379975 Performance: 35.010 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-08 18:49:16,679 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 140.12 5630 15357 -9727 -9727 8.8179 8.8477 3.9977 66072 2024-05-08 18:49:54,236 INFO [main.py:798]
{rank 0/64} MD step = 179200 step time: 00:00:00.345658 Performance: 35.012 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-08 18:50:00,505 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 142.37 5970.5 15603 -9633 -9633 8.8233 8.853 4.0006 66134 2024-05-08 18:50:39,973 INFO [main.py:798]
{rank 0/64} MD step = 179300 step time: 00:00:00.367513 Performance: 35.013 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-08 18:50:47,775 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 140.99 5765.5 15453 -9687.7 -9687.7 8.8272 8.8577 4.0036 66164 2024-05-08 18:51:25,458 INFO [main.py:798]
{rank 0/64} MD step = 179400 step time: 00:00:00.403570 Performance: 35.015 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-08 18:51:33,908 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 139.76 5560.8 15318 -9756.9 -9756.9 8.8335 8.8594 4.0057 66174 2024-05-08 18:52:12,673 INFO [main.py:798]
{rank 0/64} MD step = 179500 step time: 00:00:00.386973 Performance: 35.016 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-08 18:52:20,425 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 138.96 5552.4 15230 -9677.2 -9677.2 8.8358 8.864 4.0081 66246 2024-05-08 18:52:59,542 INFO [main.py:798]
{rank 0/64} MD step = 179600 step time: 00:00:00.382681 Performance: 35.017 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-08 18:53:06,140 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 141.56 5871.9 15515 -9643 -9643 8.84 8.869 4.0101 66258 2024-05-08 18:53:47,404 INFO [main.py:798]
{rank 0/64} MD step = 179700 step time: 00:00:00.387562 Performance: 35.017 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-08 18:53:56,230 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 141.81 5715.7 15542 -9826.8 -9826.8 8.8474 8.8739 4.0131 66313 2024-05-08 18:54:33,444 INFO [main.py:798]
{rank 0/64} MD step = 179800 step time: 00:00:00.388675 Performance: 35.019 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 18:54:39,435 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 139.07 5576.4 15242 -9665.7 -9665.7 8.8528 8.8776 4.0173 66370 2024-05-08 18:55:17,399 INFO [main.py:798]
{rank 0/64} MD step = 179900 step time: 00:00:00.367444 Performance: 35.021 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 18:55:23,444 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179900 35980 138.1 5432 15136 -9704 -9704 8.8604 8.8822 4.0209 66395 2024-05-08 18:56:02,206 INFO [main.py:798]
{rank 0/64} MD step = 180000 step time: 00:00:00.370561 Performance: 35.023 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 18:56:08,211 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 138.43 5451.9 15172 -9720 -9720 8.8632 8.8873 4.0206 66422 2024-05-08 18:56:46,616 INFO [main.py:798]
{rank 0/64} MD step = 180100 step time: 00:00:00.419379 Performance: 35.024 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 18:56:54,026 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 138.94 5464.6 15228 -9763.1 -9763.1 8.8685 8.8919 4.0227 66469 2024-05-08 18:57:37,147 INFO [main.py:798]
{rank 0/64} MD step = 180200 step time: 00:00:00.425279 Performance: 35.024 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 18:57:45,432 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 140.89 5719.9 15442 -9721.9 -9721.9 8.8742 8.8969 4.0254 66502 2024-05-08 18:58:24,209 INFO [main.py:798]
{rank 0/64} MD step = 180300 step time: 00:00:00.411950 Performance: 35.025 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 18:58:51,690 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 139.02 5492 15237 -9744.8 -9744.8 8.8786 8.9012 4.0269 66534 2024-05-08 18:59:28,039 INFO [main.py:798]
{rank 0/64} MD step = 180400 step time: 00:00:00.393560 Performance: 35.019 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 18:59:36,011 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 141.58 5807.5 15518 -9710.2 -9710.2 8.8828 8.9056 4.0312 66528 2024-05-08 19:00:14,008 INFO [main.py:798]
{rank 0/64} MD step = 180500 step time: 00:00:00.371512 Performance: 35.021 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 19:00:27,338 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 139.12 5623.8 15248 -9624.2 -9624.2 8.8875 8.9113 4.0347 66585 2024-05-08 19:01:05,582 INFO [main.py:798]
{rank 0/64} MD step = 180600 step time: 00:00:00.351324 Performance: 35.020 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 19:01:11,935 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 142.3 5937.1 15596 -9658.9 -9658.9 8.8937 8.9156 4.0388 66602 2024-05-08 19:01:52,815 INFO [main.py:798]
{rank 0/64} MD step = 180700 step time: 00:00:00.342929 Performance: 35.020 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 19:02:06,634 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 139.6 5448.6 15300 -9851.3 -9851.3 8.9004 8.9204 4.0411 66622 2024-05-08 19:02:45,989 INFO [main.py:798]
{rank 0/64} MD step = 180800 step time: 00:00:00.407821 Performance: 35.019 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 19:02:52,606 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 138.71 5359.8 15203 -9843.3 -9843.3 8.9049 8.9241 4.0437 66659 2024-05-08 19:03:31,960 INFO [main.py:798]
{rank 0/64} MD step = 180900 step time: 00:00:00.348922 Performance: 35.020 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 19:03:41,546 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 137.91 5301 15115 -9813.6 -9813.6 8.9116 8.9303 4.0454 66712 2024-05-08 19:04:18,447 INFO [main.py:798]
{rank 0/64} MD step = 181000 step time: 00:00:00.377793 Performance: 35.021 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 19:04:26,414 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 139.32 5566.1 15270 -9703.6 -9703.6 8.9165 8.9354 4.0487 66738 2024-05-08 19:05:06,844 INFO [main.py:798]
{rank 0/64} MD step = 181100 step time: 00:00:00.394179 Performance: 35.022 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 19:05:13,751 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 138.08 5555.5 15133 -9578 -9578 8.9209 8.9392 4.0498 66745 2024-05-08 19:05:52,627 INFO [main.py:798]
{rank 0/64} MD step = 181200 step time: 00:00:00.405486 Performance: 35.023 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 19:06:02,268 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 138.6 5483.3 15191 -9707.3 -9707.3 8.926 8.9423 4.0524 66796 2024-05-08 19:06:41,574 INFO [main.py:798]
{rank 0/64} MD step = 181300 step time: 00:00:00.380338 Performance: 35.023 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 19:06:47,638 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 141.54 5693 15513 -9819.6 -9819.6 8.9295 8.9458 4.0554 66813 2024-05-08 19:07:26,384 INFO [main.py:798]
{rank 0/64} MD step = 181400 step time: 00:00:00.376467 Performance: 35.025 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 19:07:31,219 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 139.6 5610.1 15301 -9690.5 -9690.5 8.9343 8.95 4.0562 66885 2024-05-08 19:08:11,388 INFO [main.py:798]
{rank 0/64} MD step = 181500 step time: 00:00:00.349213 Performance: 35.027 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 19:08:19,344 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 139.32 5549.6 15270 -9720.6 -9720.6 8.9405 8.9562 4.0576 66929 2024-05-08 19:08:59,872 INFO [main.py:798]
{rank 0/64} MD step = 181600 step time: 00:00:00.402061 Performance: 35.027 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 19:09:05,700 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 140.43 5630.7 15391 -9760.5 -9760.5 8.9458 8.9617 4.0593 66941 2024-05-08 19:09:44,536 INFO [main.py:798]
{rank 0/64} MD step = 181700 step time: 00:00:00.407929 Performance: 35.029 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 19:09:51,449 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 140.55 5589.8 15404 -9814.4 -9814.4 8.9508 8.9677 4.0604 66951 2024-05-08 19:10:32,717 INFO [main.py:798]
{rank 0/64} MD step = 181800 step time: 00:00:00.389650 Performance: 35.029 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 19:10:39,474 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 141.26 5629.5 15482 -9852.8 -9852.8 8.9568 8.972 4.0615 67004 2024-05-08 19:11:18,979 INFO [main.py:798]
{rank 0/64} MD step = 181900 step time: 00:00:00.407190 Performance: 35.031 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 19:11:26,057 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 140.86 5740.3 15438 -9698.2 -9698.2 8.964 8.9782 4.0655 67067 2024-05-08 19:12:05,288 INFO [main.py:798]
{rank 0/64} MD step = 182000 step time: 00:00:00.388171 Performance: 35.032 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 19:12:10,635 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 139.02 5551.3 15237 -9685.3 -9685.3 8.9682 8.9845 4.0686 67109 2024-05-08 19:12:51,769 INFO [main.py:798]
{rank 0/64} MD step = 182100 step time: 00:00:00.389070 Performance: 35.033 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 19:12:59,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182100 36420 139.47 5478.4 15286 -9807.8 -9807.8 8.9725 8.991 4.071 67110 2024-05-08 19:13:38,499 INFO [main.py:798]
{rank 0/64} MD step = 182200 step time: 00:00:00.382451 Performance: 35.034 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 19:13:45,597 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 140.38 5669.5 15386 -9716.8 -9716.8 8.9753 8.9967 4.0707 67144 2024-05-08 19:14:22,171 INFO [main.py:798]
{rank 0/64} MD step = 182300 step time: 00:00:00.354190 Performance: 35.036 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 19:14:30,583 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 141.66 5671.1 15526 -9854.7 -9854.7 8.9801 9.0002 4.073 67191 2024-05-08 19:15:13,412 INFO [main.py:798]
{rank 0/64} MD step = 182400 step time: 00:00:00.352839 Performance: 35.035 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 19:15:18,976 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 140.54 5665.6 15403 -9737.8 -9737.8 8.9844 9.0051 4.0745 67235 2024-05-08 19:15:58,571 INFO [main.py:798]
{rank 0/64} MD step = 182500 step time: 00:00:00.371606 Performance: 35.037 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 19:16:09,694 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 139.47 5593.3 15287 -9693.3 -9693.3 8.9905 9.0099 4.0765 67272 2024-05-08 19:16:48,189 INFO [main.py:798]
{rank 0/64} MD step = 182600 step time: 00:00:00.378673 Performance: 35.037 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 19:16:54,421 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 141.57 5897.4 15517 -9619.2 -9619.2 8.9953 9.0148 4.0817 67289 2024-05-08 19:17:32,972 INFO [main.py:798]
{rank 0/64} MD step = 182700 step time: 00:00:00.389255 Performance: 35.039 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 19:17:38,947 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 140.05 5727.9 15350 -9622 -9622 9.0008 9.0189 4.0846 67328 2024-05-08 19:18:20,173 INFO [main.py:798]
{rank 0/64} MD step = 182800 step time: 00:00:00.364559 Performance: 35.039 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 19:18:26,315 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 140.7 5828.2 15421 -9592.4 -9592.4 9.0062 9.0244 4.0871 67339 2024-05-08 19:19:06,095 INFO [main.py:798]
{rank 0/64} MD step = 182900 step time: 00:00:00.365600 Performance: 35.041 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 19:19:12,386 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 141.51 5827.4 15510 -9682.1 -9682.1 9.0114 9.028 4.0903 67404 2024-05-08 19:19:51,269 INFO [main.py:798]
{rank 0/64} MD step = 183000 step time: 00:00:00.375536 Performance: 35.042 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 19:19:58,936 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 140.54 5735.8 15403 -9667.1 -9667.1 9.016 9.0312 4.0933 67423 2024-05-08 19:20:38,058 INFO [main.py:798]
{rank 0/64} MD step = 183100 step time: 00:00:00.376686 Performance: 35.043 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 19:20:45,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183100 36620 139.58 5553.2 15298 -9744.4 -9744.4 9.0218 9.0365 4.0966 67463 2024-05-08 19:21:25,249 INFO [main.py:798]
{rank 0/64} MD step = 183200 step time: 00:00:00.414184 Performance: 35.044 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 19:21:31,751 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 138.11 5371.7 15137 -9765.7 -9765.7 9.0258 9.0402 4.1008 67504 2024-05-08 19:22:10,559 INFO [main.py:798]
{rank 0/64} MD step = 183300 step time: 00:00:00.434168 Performance: 35.046 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 19:22:18,063 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 136.96 5216.4 15011 -9794.4 -9794.4 9.031 9.047 4.1043 67513 2024-05-08 19:22:57,748 INFO [main.py:798]
{rank 0/64} MD step = 183400 step time: 00:00:00.351400 Performance: 35.047 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 19:23:05,157 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 141.8 5815.2 15541 -9726.2 -9726.2 9.0365 9.0517 4.1064 67558 2024-05-08 19:23:44,789 INFO [main.py:798]
{rank 0/64} MD step = 183500 step time: 00:00:00.347491 Performance: 35.047 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 19:23:50,453 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 136.57 5319.3 14968 -9648.5 -9648.5 9.0434 9.0587 4.1076 67566 2024-05-08 19:24:31,399 INFO [main.py:798]
{rank 0/64} MD step = 183600 step time: 00:00:00.375745 Performance: 35.048 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 19:24:38,653 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 137.73 5459.7 15095 -9635.3 -9635.3 9.0484 9.0639 4.1107 67629 2024-05-08 19:25:17,304 INFO [main.py:798]
{rank 0/64} MD step = 183700 step time: 00:00:00.385942 Performance: 35.050 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 19:25:25,553 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183700 36740 139.73 5645.4 15314 -9668.6 -9668.6 9.0536 9.0686 4.1117 67683 2024-05-08 19:26:05,966 INFO [main.py:798]
{rank 0/64} MD step = 183800 step time: 00:00:00.359234 Performance: 35.050 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 19:26:12,121 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 139.9 5474.8 15333 -9858.2 -9858.2 9.0593 9.0749 4.1121 67694 2024-05-08 19:26:51,017 INFO [main.py:798]
{rank 0/64} MD step = 183900 step time: 00:00:00.361222 Performance: 35.052 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 19:26:57,253 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 138 5334.2 15125 -9791 -9791 9.0632 9.0817 4.1137 67750 2024-05-08 19:27:33,808 INFO [main.py:798]
{rank 0/64} MD step = 184000 step time: 00:00:00.384998 Performance: 35.054 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-08 19:27:41,061 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 139.25 5505.6 15262 -9756 -9756 9.0696 9.0877 4.1155 67790 2024-05-08 19:28:18,352 INFO [main.py:798]
{rank 0/64} MD step = 184100 step time: 00:00:00.339797 Performance: 35.056 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-08 19:28:25,367 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 141.19 5682.7 15474 -9791.5 -9791.5 9.0763 9.0918 4.1191 67839 2024-05-08 19:29:05,608 INFO [main.py:798]
{rank 0/64} MD step = 184200 step time: 00:00:00.414948 Performance: 35.057 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-08 19:29:10,693 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 141.64 5778.9 15524 -9745.5 -9745.5 9.0803 9.0958 4.1213 67853 2024-05-08 19:29:49,390 INFO [main.py:798]
{rank 0/64} MD step = 184300 step time: 00:00:00.376209 Performance: 35.059 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-08 19:29:55,643 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 140.41 5743.2 15389 -9645.5 -9645.5 9.0853 9.1005 4.1232 67916 2024-05-08 19:30:33,439 INFO [main.py:798]
{rank 0/64} MD step = 184400 step time: 00:00:00.365161 Performance: 35.061 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-08 19:30:41,554 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 141.82 6009.2 15543 -9534.2 -9534.2 9.0906 9.1073 4.1277 67955 2024-05-08 19:31:19,661 INFO [main.py:798]
{rank 0/64} MD step = 184500 step time: 00:00:00.354447 Performance: 35.062 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-08 19:31:28,862 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 139.65 5752.4 15306 -9553.7 -9553.7 9.0973 9.1113 4.1314 67949 2024-05-08 19:32:07,849 INFO [main.py:798]
{rank 0/64} MD step = 184600 step time: 00:00:00.361871 Performance: 35.063 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-08 19:32:13,385 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 141.25 5747.5 15481 -9733.9 -9733.9 9.1026 9.1171 4.136 68003 2024-05-08 19:32:52,452 INFO [main.py:798]
{rank 0/64} MD step = 184700 step time: 00:00:00.354854 Performance: 35.064 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-08 19:32:57,967 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 140.7 5811.9 15421 -9609.3 -9609.3 9.106 9.1202 4.1389 68023 2024-05-08 19:33:38,651 INFO [main.py:798]
{rank 0/64} MD step = 184800 step time: 00:00:00.402957 Performance: 35.066 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-08 19:33:44,773 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 138.74 5567.2 15206 -9639.3 -9639.3 9.1104 9.1248 4.1399 68071 2024-05-08 19:34:23,725 INFO [main.py:798]
{rank 0/64} MD step = 184900 step time: 00:00:00.364178 Performance: 35.067 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-08 19:34:31,101 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 140.05 5495.5 15350 -9854.4 -9854.4 9.1139 9.1305 4.1433 68109 2024-05-08 19:35:10,145 INFO [main.py:798]
{rank 0/64} MD step = 185000 step time: 00:00:00.348422 Performance: 35.068 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-08 19:35:17,560 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 139.9 5780.4 15333 -9552.5 -9552.5 9.1181 9.1367 4.146 68151 2024-05-08 19:35:55,427 INFO [main.py:798]
{rank 0/64} MD step = 185100 step time: 00:00:00.371993 Performance: 35.070 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 19:36:03,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185100 37020 144.37 6073.4 15823 -9749.4 -9749.4 9.1233 9.1426 4.1505 68184 2024-05-08 19:36:41,061 INFO [main.py:798]
{rank 0/64} MD step = 185200 step time: 00:00:00.402221 Performance: 35.071 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 19:36:47,757 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 138.1 5437.2 15136 -9698.4 -9698.4 9.1292 9.1458 4.1541 68239 2024-05-08 19:37:27,668 INFO [main.py:798]
{rank 0/64} MD step = 185300 step time: 00:00:00.438845 Performance: 35.072 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 19:37:33,213 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 140.8 5792.7 15431 -9638.7 -9638.7 9.1351 9.1499 4.1573 68280 2024-05-08 19:38:13,491 INFO [main.py:798]
{rank 0/64} MD step = 185400 step time: 00:00:00.329654 Performance: 35.074 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 19:38:22,481 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 141.01 5852.7 15455 -9602.6 -9602.6 9.1375 9.1543 4.1611 68315 2024-05-08 19:39:00,648 INFO [main.py:798]
{rank 0/64} MD step = 185500 step time: 00:00:00.356107 Performance: 35.074 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 19:39:07,433 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 138.94 5494.6 15228 -9733.4 -9733.4 9.141 9.1595 4.1639 68338 2024-05-08 19:39:52,723 INFO [main.py:798]
{rank 0/64} MD step = 185600 step time: 00:00:00.348789 Performance: 35.073 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 19:39:59,205 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 137.92 5435.9 15117 -9680.7 -9680.7 9.1456 9.1627 4.1678 68362 2024-05-08 19:40:37,425 INFO [main.py:798]
{rank 0/64} MD step = 185700 step time: 00:00:00.399720 Performance: 35.075 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 19:40:42,522 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 136.17 5111.7 14925 -9813.2 -9813.2 9.1502 9.1673 4.1703 68403 2024-05-08 19:41:23,663 INFO [main.py:798]
{rank 0/64} MD step = 185800 step time: 00:00:00.370165 Performance: 35.076 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 19:41:29,674 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 139.77 5561.4 15319 -9757.2 -9757.2 9.1547 9.1733 4.175 68413 2024-05-08 19:42:09,796 INFO [main.py:798]
{rank 0/64} MD step = 185900 step time: 00:00:00.412403 Performance: 35.077 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 19:42:17,889 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 140.71 5726.5 15422 -9695.8 -9695.8 9.1583 9.1794 4.1764 68474 2024-05-08 19:42:56,387 INFO [main.py:798]
{rank 0/64} MD step = 186000 step time: 00:00:00.383719 Performance: 35.078 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 19:43:03,792 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 139.33 5562.2 15270 -9708.2 -9708.2 9.1642 9.185 4.178 68517 2024-05-08 19:43:42,457 INFO [main.py:798]
{rank 0/64} MD step = 186100 step time: 00:00:00.388501 Performance: 35.080 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 19:43:47,722 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 140.09 5532 15354 -9822 -9822 9.1703 9.1873 4.181 68530 2024-05-08 19:44:27,016 INFO [main.py:798]
{rank 0/64} MD step = 186200 step time: 00:00:00.386588 Performance: 35.081 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 19:44:36,960 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 140.9 5676.2 15443 -9766.8 -9766.8 9.1756 9.1909 4.1843 68557 2024-05-08 19:45:16,064 INFO [main.py:798]
{rank 0/64} MD step = 186300 step time: 00:00:00.394696 Performance: 35.082 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 19:45:22,332 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 139.65 5465.8 15306 -9839.7 -9839.7 9.1802 9.1935 4.1862 68587 2024-05-08 19:46:01,893 INFO [main.py:798]
{rank 0/64} MD step = 186400 step time: 00:00:00.357790 Performance: 35.083 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 19:46:09,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186400 37280 140.32 5555.6 15379 -9823.5 -9823.5 9.1865 9.1976 4.1884 68613 2024-05-08 19:46:48,674 INFO [main.py:798]
{rank 0/64} MD step = 186500 step time: 00:00:00.387083 Performance: 35.084 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 19:46:55,813 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 140.19 5587.9 15365 -9776.9 -9776.9 9.1909 9.2031 4.1907 68693 2024-05-08 19:47:34,780 INFO [main.py:798]
{rank 0/64} MD step = 186600 step time: 00:00:00.406041 Performance: 35.085 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 19:47:40,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186600 37320 138.91 5555.7 15225 -9669.1 -9669.1 9.1951 9.2081 4.1934 68713 2024-05-08 19:48:18,922 INFO [main.py:798]
{rank 0/64} MD step = 186700 step time: 00:00:00.404702 Performance: 35.087 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 19:48:25,346 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 139.54 5564.9 15294 -9729.2 -9729.2 9.2017 9.214 4.1941 68751 2024-05-08 19:49:04,093 INFO [main.py:798]
{rank 0/64} MD step = 186800 step time: 00:00:00.399228 Performance: 35.088 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 19:49:11,334 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 141.24 5697 15480 -9783.3 -9783.3 9.2076 9.2194 4.1964 68814 2024-05-08 19:49:49,808 INFO [main.py:798]
{rank 0/64} MD step = 186900 step time: 00:00:00.395721 Performance: 35.090 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 19:49:54,135 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 141.53 5919.5 15512 -9592.8 -9592.8 9.2153 9.2228 4.1994 68854 2024-05-08 19:50:35,493 INFO [main.py:798]
{rank 0/64} MD step = 187000 step time: 00:00:00.401716 Performance: 35.091 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 19:50:43,304 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 141.11 5780 15466 -9686.1 -9686.1 9.2201 9.2271 4.2024 68881 2024-05-08 19:51:20,609 INFO [main.py:798]
{rank 0/64} MD step = 187100 step time: 00:00:00.394697 Performance: 35.093 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 19:51:30,282 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 138.79 5605.7 15212 -9606.3 -9606.3 9.224 9.2333 4.2053 68932 2024-05-08 19:52:06,791 INFO [main.py:798]
{rank 0/64} MD step = 187200 step time: 00:00:00.375316 Performance: 35.094 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 19:52:13,328 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 140.2 5571.7 15366 -9794.2 -9794.2 9.2303 9.237 4.208 68915 2024-05-08 19:52:51,155 INFO [main.py:798]
{rank 0/64} MD step = 187300 step time: 00:00:00.431153 Performance: 35.096 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 19:52:59,230 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 141.59 5798.8 15518 -9719.1 -9719.1 9.2351 9.2428 4.2094 68952 2024-05-08 19:53:36,279 INFO [main.py:798]
{rank 0/64} MD step = 187400 step time: 00:00:00.368038 Performance: 35.097 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 19:53:44,825 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 141.12 5675.1 15467 -9792.1 -9792.1 9.2409 9.2481 4.2124 68989 2024-05-08 19:54:21,950 INFO [main.py:798]
{rank 0/64} MD step = 187500 step time: 00:00:00.396095 Performance: 35.099 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 19:54:30,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187500 37500 140.46 5738.4 15395 -9656.7 -9656.7 9.2471 9.2535 4.2153 69028 2024-05-08 19:55:11,467 INFO [main.py:798]
{rank 0/64} MD step = 187600 step time: 00:00:00.351914 Performance: 35.099 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 19:55:23,935 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 139.18 5637.5 15254 -9616.4 -9616.4 9.2515 9.2602 4.2164 69068 2024-05-08 19:56:01,359 INFO [main.py:798]
{rank 0/64} MD step = 187700 step time: 00:00:00.381285 Performance: 35.098 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 19:56:06,935 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 137.76 5505.1 15099 -9593.5 -9593.5 9.2559 9.265 4.2187 69100 2024-05-08 19:56:46,950 INFO [main.py:798]
{rank 0/64} MD step = 187800 step time: 00:00:00.363190 Performance: 35.100 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 19:56:53,119 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 139.68 5551.7 15309 -9757.5 -9757.5 9.2604 9.2711 4.2205 69145 2024-05-08 19:57:31,629 INFO [main.py:798]
{rank 0/64} MD step = 187900 step time: 00:00:00.387850 Performance: 35.101 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 19:57:42,157 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 140.51 5720.1 15400 -9679.9 -9679.9 9.2655 9.2768 4.225 69189 2024-05-08 19:58:20,868 INFO [main.py:798]
{rank 0/64} MD step = 188000 step time: 00:00:00.412734 Performance: 35.101 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 19:58:28,825 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 139.66 5614.3 15307 -9692.8 -9692.8 9.2686 9.2809 4.2267 69247 2024-05-08 19:59:07,357 INFO [main.py:798]
{rank 0/64} MD step = 188100 step time: 00:00:00.387840 Performance: 35.102 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 19:59:12,838 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 141.73 6030.2 15533 -9503.2 -9503.2 9.2751 9.2877 4.2301 69267 2024-05-08 19:59:51,212 INFO [main.py:798]
{rank 0/64} MD step = 188200 step time: 00:00:00.338709 Performance: 35.105 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-08 20:00:01,039 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 139.96 5567 15340 -9773 -9773 9.2812 9.2928 4.2346 69308 2024-05-08 20:00:41,709 INFO [main.py:798]
{rank 0/64} MD step = 188300 step time: 00:00:00.402504 Performance: 35.104 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 20:00:48,769 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 139.97 5599.6 15340 -9740.9 -9740.9 9.287 9.2981 4.2356 69342 2024-05-08 20:01:25,920 INFO [main.py:798]
{rank 0/64} MD step = 188400 step time: 00:00:00.383920 Performance: 35.106 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-08 20:01:34,074 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 138.27 5484.9 15155 -9670.2 -9670.2 9.294 9.3024 4.2367 69391 2024-05-08 20:02:14,489 INFO [main.py:798]
{rank 0/64} MD step = 188500 step time: 00:00:00.393752 Performance: 35.106 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-08 20:02:20,999 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 141.5 5843.3 15508 -9664.9 -9664.9 9.2953 9.306 4.2384 69417 2024-05-08 20:02:58,751 INFO [main.py:798]
{rank 0/64} MD step = 188600 step time: 00:00:00.388182 Performance: 35.108 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-08 20:03:05,879 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 140.27 5740.9 15374 -9633 -9633 9.3016 9.3105 4.2411 69472 2024-05-08 20:03:48,910 INFO [main.py:798]
{rank 0/64} MD step = 188700 step time: 00:00:00.395750 Performance: 35.108 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-08 20:03:56,782 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 140.28 5700.3 15374 -9674.1 -9674.1 9.3078 9.3152 4.2435 69512 2024-05-08 20:04:34,341 INFO [main.py:798]
{rank 0/64} MD step = 188800 step time: 00:00:00.368788 Performance: 35.109 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-08 20:04:41,615 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 142.15 5773.5 15580 -9806.1 -9806.1 9.3128 9.3186 4.2458 69501 2024-05-08 20:05:20,049 INFO [main.py:798]
{rank 0/64} MD step = 188900 step time: 00:00:00.399962 Performance: 35.110 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-08 20:05:25,693 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 138.65 5437.5 15197 -9759.1 -9759.1 9.3157 9.3245 4.2475 69548 2024-05-08 20:06:02,694 INFO [main.py:798]
{rank 0/64} MD step = 189000 step time: 00:00:00.374182 Performance: 35.113 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-08 20:06:07,264 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 138.63 5534.4 15195 -9660.1 -9660.1 9.3201 9.3292 4.2508 69594 2024-05-08 20:06:48,871 INFO [main.py:798]
{rank 0/64} MD step = 189100 step time: 00:00:00.386345 Performance: 35.114 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-08 20:06:57,090 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 141.63 5827.4 15523 -9695.6 -9695.6 9.324 9.3353 4.252 69627 2024-05-08 20:07:35,815 INFO [main.py:798]
{rank 0/64} MD step = 189200 step time: 00:00:00.378344 Performance: 35.115 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-08 20:07:42,654 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 139.23 5577.8 15260 -9682.2 -9682.2 9.3292 9.3404 4.2564 69663 2024-05-08 20:08:20,610 INFO [main.py:798]
{rank 0/64} MD step = 189300 step time: 00:00:00.420504 Performance: 35.117 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-08 20:08:31,160 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 140.62 5779.2 15412 -9632.9 -9632.9 9.3345 9.3464 4.2577 69698 2024-05-08 20:09:09,005 INFO [main.py:798]
{rank 0/64} MD step = 189400 step time: 00:00:00.391907 Performance: 35.117 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-08 20:09:14,432 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 140.04 5710.4 15349 -9638.4 -9638.4 9.3401 9.3491 4.2576 69751 2024-05-08 20:09:52,165 INFO [main.py:798]
{rank 0/64} MD step = 189500 step time: 00:00:00.381912 Performance: 35.119 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-08 20:10:00,136 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 138.47 5489.6 15176 -9686.8 -9686.8 9.3446 9.3537 4.2607 69788 2024-05-08 20:10:39,290 INFO [main.py:798]
{rank 0/64} MD step = 189600 step time: 00:00:00.356172 Performance: 35.120 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-08 20:10:46,218 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189600 37920 141.79 5916.7 15540 -9623.2 -9623.2 9.3483 9.3577 4.2617 69822 2024-05-08 20:11:27,749 INFO [main.py:798]
{rank 0/64} MD step = 189700 step time: 00:00:00.375107 Performance: 35.120 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-08 20:11:35,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189700 37940 139.88 5585.4 15331 -9745.4 -9745.4 9.3539 9.3619 4.2649 69851 2024-05-08 20:12:15,264 INFO [main.py:798]
{rank 0/64} MD step = 189800 step time: 00:00:00.358856 Performance: 35.121 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-08 20:12:22,268 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 140.78 5702.7 15430 -9727.5 -9727.5 9.3594 9.3665 4.2678 69867 2024-05-08 20:13:01,382 INFO [main.py:798]
{rank 0/64} MD step = 189900 step time: 00:00:00.408292 Performance: 35.122 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 20:13:08,379 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 139.93 5634 15337 -9703 -9703 9.3665 9.3707 4.2713 69938 2024-05-08 20:13:46,895 INFO [main.py:798]
{rank 0/64} MD step = 190000 step time: 00:00:00.418915 Performance: 35.123 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 20:13:56,805 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 140.79 5780 15431 -9651.2 -9651.2 9.371 9.3752 4.2725 69964 2024-05-08 20:14:34,347 INFO [main.py:798]
{rank 0/64} MD step = 190100 step time: 00:00:00.390630 Performance: 35.124 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 20:14:41,743 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 141.02 5824.4 15456 -9631.3 -9631.3 9.3742 9.38 4.2744 69992 2024-05-08 20:15:19,927 INFO [main.py:798]
{rank 0/64} MD step = 190200 step time: 00:00:00.377587 Performance: 35.125 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 20:15:27,138 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 138.4 5447.4 15169 -9721.2 -9721.2 9.3793 9.3854 4.2762 70008 2024-05-08 20:16:04,721 INFO [main.py:798]
{rank 0/64} MD step = 190300 step time: 00:00:00.376241 Performance: 35.127 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 20:16:11,718 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 139.91 5562 15334 -9772 -9772 9.3847 9.39 4.2784 70055 2024-05-08 20:16:51,428 INFO [main.py:798]
{rank 0/64} MD step = 190400 step time: 00:00:00.429815 Performance: 35.128 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 20:16:58,928 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 138.73 5320.6 15205 -9884.4 -9884.4 9.3905 9.393 4.2813 70078 2024-05-08 20:17:36,916 INFO [main.py:798]
{rank 0/64} MD step = 190500 step time: 00:00:00.363803 Performance: 35.129 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 20:17:42,723 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 140.23 5671.7 15370 -9697.8 -9697.8 9.3975 9.3968 4.2851 70140 2024-05-08 20:18:21,759 INFO [main.py:798]
{rank 0/64} MD step = 190600 step time: 00:00:00.409420 Performance: 35.131 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 20:18:28,026 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 140.47 5640.5 15395 -9754.8 -9754.8 9.4053 9.4017 4.2884 70167 2024-05-08 20:19:07,393 INFO [main.py:798]
{rank 0/64} MD step = 190700 step time: 00:00:00.365328 Performance: 35.132 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 20:19:22,321 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 142.06 5793.4 15570 -9776.1 -9776.1 9.4115 9.4062 4.2922 70201 2024-05-08 20:20:01,179 INFO [main.py:798]
{rank 0/64} MD step = 190800 step time: 00:00:00.389052 Performance: 35.131 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 20:20:07,734 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 139.79 5651.7 15321 -9669.2 -9669.2 9.4166 9.4114 4.2934 70232 2024-05-08 20:20:48,314 INFO [main.py:798]
{rank 0/64} MD step = 190900 step time: 00:00:00.391873 Performance: 35.131 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 20:20:53,817 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 138.34 5588.1 15162 -9574.2 -9574.2 9.4194 9.4152 4.2971 70271 2024-05-08 20:21:35,414 INFO [main.py:798]
{rank 0/64} MD step = 191000 step time: 00:00:00.402811 Performance: 35.132 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 20:21:41,852 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 139.48 5520.6 15287 -9766.8 -9766.8 9.4227 9.4201 4.2997 70305 2024-05-08 20:22:19,733 INFO [main.py:798]
{rank 0/64} MD step = 191100 step time: 00:00:00.334342 Performance: 35.134 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 20:22:29,462 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 140.15 5667.1 15361 -9693.7 -9693.7 9.4255 9.4268 4.3028 70349 2024-05-08 20:23:06,861 INFO [main.py:798]
{rank 0/64} MD step = 191200 step time: 00:00:00.410362 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 20:23:12,764 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 139.18 5519.6 15255 -9735.2 -9735.2 9.4303 9.4323 4.3035 70396 2024-05-08 20:23:51,057 INFO [main.py:798]
{rank 0/64} MD step = 191300 step time: 00:00:00.378100 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 20:23:56,635 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 140.9 5773.4 15443 -9669.7 -9669.7 9.4348 9.4365 4.3046 70464 2024-05-08 20:24:36,679 INFO [main.py:798]
{rank 0/64} MD step = 191400 step time: 00:00:00.370963 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 20:24:54,961 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 139.26 5554.7 15263 -9708.8 -9708.8 9.4434 9.4389 4.3073 70478 2024-05-08 20:25:33,253 INFO [main.py:798]
{rank 0/64} MD step = 191500 step time: 00:00:00.382960 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 20:25:40,867 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 140.22 5593.2 15368 -9775.1 -9775.1 9.4481 9.4432 4.3099 70531 2024-05-08 20:26:19,424 INFO [main.py:798]
{rank 0/64} MD step = 191600 step time: 00:00:00.384621 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 20:26:26,079 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 141.17 5641.8 15472 -9830.4 -9830.4 9.4545 9.4489 4.3109 70569 2024-05-08 20:27:01,789 INFO [main.py:798]
{rank 0/64} MD step = 191700 step time: 00:00:00.373839 Performance: 35.139 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 20:27:08,858 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 141.02 5539.3 15456 -9917 -9917 9.46 9.4535 4.3118 70616 2024-05-08 20:27:49,366 INFO [main.py:798]
{rank 0/64} MD step = 191800 step time: 00:00:00.374321 Performance: 35.139 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:27:58,460 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 139.2 5515.7 15257 -9741.4 -9741.4 9.4669 9.4596 4.3146 70676 2024-05-08 20:28:37,057 INFO [main.py:798]
{rank 0/64} MD step = 191900 step time: 00:00:00.411028 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:28:45,160 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 138.9 5549.8 15224 -9674.2 -9674.2 9.4722 9.4662 4.3188 70722 2024-05-08 20:29:23,640 INFO [main.py:798]
{rank 0/64} MD step = 192000 step time: 00:00:00.387580 Performance: 35.141 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:29:31,633 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 141.6 5837.9 15520 -9681.8 -9681.8 9.4785 9.4708 4.3226 70754 2024-05-08 20:30:09,742 INFO [main.py:798]
{rank 0/64} MD step = 192100 step time: 00:00:00.414631 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:30:16,912 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 141.5 5875.8 15508 -9632.3 -9632.3 9.4828 9.4773 4.3244 70773 2024-05-08 20:30:54,651 INFO [main.py:798]
{rank 0/64} MD step = 192200 step time: 00:00:00.361854 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:31:03,012 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 139.51 5518.2 15290 -9771.9 -9771.9 9.4889 9.4825 4.3264 70821 2024-05-08 20:31:40,476 INFO [main.py:798]
{rank 0/64} MD step = 192300 step time: 00:00:00.388305 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:31:47,675 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 139.98 5681.9 15342 -9660.1 -9660.1 9.492 9.4896 4.3286 70850 2024-05-08 20:32:27,217 INFO [main.py:798]
{rank 0/64} MD step = 192400 step time: 00:00:00.378761 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:32:34,648 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 139.45 5592.4 15284 -9691.8 -9691.8 9.496 9.4938 4.3305 70869 2024-05-08 20:33:16,612 INFO [main.py:798]
{rank 0/64} MD step = 192500 step time: 00:00:00.391673 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:33:34,287 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 137.86 5411.3 15110 -9698.6 -9698.6 9.5012 9.4975 4.3317 70925 2024-05-08 20:34:11,978 INFO [main.py:798]
{rank 0/64} MD step = 192600 step time: 00:00:00.351742 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:34:22,087 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 139.36 5669.4 15273 -9604.1 -9604.1 9.5063 9.5016 4.3343 70955 2024-05-08 20:35:00,730 INFO [main.py:798]
{rank 0/64} MD step = 192700 step time: 00:00:00.371707 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:35:07,492 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 140.97 5654.5 15451 -9796.3 -9796.3 9.5117 9.5059 4.335 70963 2024-05-08 20:35:46,908 INFO [main.py:798]
{rank 0/64} MD step = 192800 step time: 00:00:00.385080 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:35:53,771 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 142.48 5849.2 15616 -9767 -9767 9.5182 9.5125 4.3361 71034 2024-05-08 20:36:33,779 INFO [main.py:798]
{rank 0/64} MD step = 192900 step time: 00:00:00.387446 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:36:40,552 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 138.74 5403.4 15206 -9802.6 -9802.6 9.5228 9.5176 4.3388 71049 2024-05-08 20:37:20,233 INFO [main.py:798]
{rank 0/64} MD step = 193000 step time: 00:00:00.377908 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:37:25,816 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 137.08 5310.7 15024 -9713.7 -9713.7 9.5295 9.5232 4.3422 71122 2024-05-08 20:38:06,569 INFO [main.py:798]
{rank 0/64} MD step = 193100 step time: 00:00:00.412688 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:38:13,162 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 140.05 5817.7 15350 -9532.1 -9532.1 9.534 9.5284 4.3452 71162 2024-05-08 20:38:51,301 INFO [main.py:798]
{rank 0/64} MD step = 193200 step time: 00:00:00.392938 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:38:58,323 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 140.54 5643 15403 -9759.8 -9759.8 9.5392 9.5318 4.3481 71184 2024-05-08 20:39:36,865 INFO [main.py:798]
{rank 0/64} MD step = 193300 step time: 00:00:00.389021 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:39:42,085 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 140.61 5745.1 15412 -9666.4 -9666.4 9.5429 9.5373 4.3499 71230 2024-05-08 20:40:22,893 INFO [main.py:798]
{rank 0/64} MD step = 193400 step time: 00:00:00.379398 Performance: 35.152 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:40:34,621 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 139.61 5609.2 15302 -9692.5 -9692.5 9.5476 9.5429 4.3513 71253 2024-05-08 20:41:15,424 INFO [main.py:798]
{rank 0/64} MD step = 193500 step time: 00:00:00.405329 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:41:23,561 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 139.91 5693.8 15334 -9640 -9640 9.5502 9.5483 4.3538 71298 2024-05-08 20:42:01,769 INFO [main.py:798]
{rank 0/64} MD step = 193600 step time: 00:00:00.371953 Performance: 35.152 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:42:07,937 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 138.67 5594.1 15198 -9604.4 -9604.4 9.5539 9.5539 4.3556 71337 2024-05-08 20:42:48,662 INFO [main.py:798]
{rank 0/64} MD step = 193700 step time: 00:00:00.354663 Performance: 35.152 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:42:54,691 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 138.31 5408.4 15158 -9750.1 -9750.1 9.5598 9.5596 4.3555 71352 2024-05-08 20:43:33,540 INFO [main.py:798]
{rank 0/64} MD step = 193800 step time: 00:00:00.369679 Performance: 35.154 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:43:39,909 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 138.6 5458.2 15190 -9732.3 -9732.3 9.564 9.5656 4.3589 71394 2024-05-08 20:44:19,464 INFO [main.py:798]
{rank 0/64} MD step = 193900 step time: 00:00:00.395407 Performance: 35.155 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:44:27,061 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 138 5445 15125 -9680.5 -9680.5 9.5684 9.5702 4.3608 71443 2024-05-08 20:45:05,611 INFO [main.py:798]
{rank 0/64} MD step = 194000 step time: 00:00:00.363964 Performance: 35.156 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-08 20:45:22,258 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 140.68 5666.4 15419 -9752.3 -9752.3 9.574 9.5738 4.3635 71450 2024-05-08 20:46:00,403 INFO [main.py:798]
{rank 0/64} MD step = 194100 step time: 00:00:00.361962 Performance: 35.154 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:46:07,060 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 140.48 5753.4 15397 -9643.5 -9643.5 9.5781 9.5798 4.3663 71481 2024-05-08 20:46:46,379 INFO [main.py:798]
{rank 0/64} MD step = 194200 step time: 00:00:00.367966 Performance: 35.155 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 20:46:53,081 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 138.45 5381 15174 -9793.3 -9793.3 9.584 9.583 4.3691 71525 2024-05-08 20:47:32,244 INFO [main.py:798]
{rank 0/64} MD step = 194300 step time: 00:00:00.368430 Performance: 35.157 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-08 20:47:38,820 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 139.32 5648 15269 -9621.3 -9621.3 9.5892 9.5885 4.3711 71553 2024-05-08 20:48:17,468 INFO [main.py:798]
{rank 0/64} MD step = 194400 step time: 00:00:00.374783 Performance: 35.158 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-08 20:48:26,735 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 140.76 5759.4 15428 -9668.3 -9668.3 9.594 9.5947 4.3753 71595 2024-05-08 20:49:04,817 INFO [main.py:798]
{rank 0/64} MD step = 194500 step time: 00:00:00.384592 Performance: 35.159 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-08 20:49:11,727 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 139.96 5671.9 15339 -9667.5 -9667.5 9.5996 9.5993 4.3771 71639 2024-05-08 20:49:49,190 INFO [main.py:798]
{rank 0/64} MD step = 194600 step time: 00:00:00.377763 Performance: 35.160 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-08 20:49:55,955 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 140.98 5724.2 15451 -9727.1 -9727.1 9.6073 9.6032 4.3792 71662 2024-05-08 20:50:34,750 INFO [main.py:798]
{rank 0/64} MD step = 194700 step time: 00:00:00.390067 Performance: 35.162 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-08 20:50:41,797 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 138.65 5491.7 15196 -9704.3 -9704.3 9.6135 9.6096 4.3824 71689 2024-05-08 20:51:20,430 INFO [main.py:798]
{rank 0/64} MD step = 194800 step time: 00:00:00.365690 Performance: 35.163 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-08 20:51:32,369 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 140.07 5780.1 15352 -9571.9 -9571.9 9.6196 9.6162 4.3861 71762 2024-05-08 20:52:11,212 INFO [main.py:798]
{rank 0/64} MD step = 194900 step time: 00:00:00.377912 Performance: 35.162 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-08 20:52:17,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194900 38980 140.35 5833.6 15382 -9548.8 -9548.8 9.6247 9.6211 4.3886 71815 2024-05-08 20:52:57,326 INFO [main.py:798]
{rank 0/64} MD step = 195000 step time: 00:00:00.400423 Performance: 35.164 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-08 20:53:06,055 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 137.72 5394.6 15095 -9699.9 -9699.9 9.6295 9.6254 4.3893 71813 2024-05-08 20:53:44,079 INFO [main.py:798]
{rank 0/64} MD step = 195100 step time: 00:00:00.396299 Performance: 35.164 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-08 20:53:52,546 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 141.14 5798.6 15469 -9670.6 -9670.6 9.6359 9.6342 4.3903 71848 2024-05-08 20:54:32,722 INFO [main.py:798]
{rank 0/64} MD step = 195200 step time: 00:00:00.396158 Performance: 35.165 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-08 20:54:39,324 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 140.19 5581.2 15365 -9784.2 -9784.2 9.6386 9.6377 4.3931 71917 2024-05-08 20:55:22,701 INFO [main.py:798]
{rank 0/64} MD step = 195300 step time: 00:00:00.386955 Performance: 35.164 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-08 20:55:29,263 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 140.58 5731.9 15408 -9675.8 -9675.8 9.645 9.6429 4.3943 71974 2024-05-08 20:56:07,848 INFO [main.py:798]
{rank 0/64} MD step = 195400 step time: 00:00:00.442459 Performance: 35.166 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-08 20:56:14,631 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 140.09 5609.8 15354 -9744.3 -9744.3 9.6495 9.6471 4.3946 71974 2024-05-08 20:56:53,262 INFO [main.py:798]
{rank 0/64} MD step = 195500 step time: 00:00:00.400270 Performance: 35.167 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-08 20:56:57,565 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 142 5759.9 15564 -9803.7 -9803.7 9.6546 9.6527 4.3968 71986 2024-05-08 20:57:37,228 INFO [main.py:798]
{rank 0/64} MD step = 195600 step time: 00:00:00.416235 Performance: 35.169 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-08 20:57:45,162 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 141.81 5800.4 15542 -9742.1 -9742.1 9.6602 9.657 4.3966 72013 2024-05-08 20:58:22,200 INFO [main.py:798]
{rank 0/64} MD step = 195700 step time: 00:00:00.373217 Performance: 35.171 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-08 20:58:28,948 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 142.62 5731.3 15631 -9899.6 -9899.6 9.6647 9.661 4.3995 72048 2024-05-08 20:59:06,640 INFO [main.py:798]
{rank 0/64} MD step = 195800 step time: 00:00:00.390294 Performance: 35.172 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-08 20:59:13,717 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 141.82 5808.4 15544 -9735.7 -9735.7 9.6704 9.6663 4.402 72079 2024-05-08 20:59:53,972 INFO [main.py:798]
{rank 0/64} MD step = 195900 step time: 00:00:00.358124 Performance: 35.173 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-08 21:00:00,501 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 138.52 5529.9 15182 -9652.6 -9652.6 9.6767 9.6697 4.4042 72115 2024-05-08 21:00:39,182 INFO [main.py:798]
{rank 0/64} MD step = 196000 step time: 00:00:00.378519 Performance: 35.174 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 21:00:49,383 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 140.39 5748.5 15387 -9638.6 -9638.6 9.6818 9.6745 4.4053 72162 2024-05-08 21:01:27,857 INFO [main.py:798]
{rank 0/64} MD step = 196100 step time: 00:00:00.364351 Performance: 35.174 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 21:01:35,412 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 139.52 5654 15291 -9637.4 -9637.4 9.6869 9.6815 4.4078 72202 2024-05-08 21:02:14,489 INFO [main.py:798]
{rank 0/64} MD step = 196200 step time: 00:00:00.400215 Performance: 35.175 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 21:02:20,388 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196200 39240 138.15 5459.2 15142 -9682.3 -9682.3 9.6918 9.6847 4.4114 72229 2024-05-08 21:02:58,998 INFO [main.py:798]
{rank 0/64} MD step = 196300 step time: 00:00:00.411815 Performance: 35.177 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 21:03:06,907 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 139.36 5613.8 15274 -9660.4 -9660.4 9.6967 9.6869 4.4136 72292 2024-05-08 21:03:46,856 INFO [main.py:798]
{rank 0/64} MD step = 196400 step time: 00:00:00.372970 Performance: 35.178 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 21:04:02,809 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 141.34 5887.1 15491 -9603.4 -9603.4 9.7013 9.6923 4.4168 72336 2024-05-08 21:04:48,549 INFO [main.py:798]
{rank 0/64} MD step = 196500 step time: 00:00:00.428193 Performance: 35.173 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-08 21:04:58,209 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 140.01 5676.3 15346 -9669.4 -9669.4 9.7068 9.6964 4.4184 72381 2024-05-08 21:05:34,282 INFO [main.py:798]
{rank 0/64} MD step = 196600 step time: 00:00:00.404841 Performance: 35.174 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 21:05:42,585 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 138.53 5521.6 15183 -9661.2 -9661.2 9.7131 9.7008 4.4194 72409 2024-05-08 21:06:24,512 INFO [main.py:798]
{rank 0/64} MD step = 196700 step time: 00:00:00.399630 Performance: 35.174 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 21:06:30,536 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 140.28 5581 15375 -9793.6 -9793.6 9.7195 9.7056 4.4228 72415 2024-05-08 21:07:09,210 INFO [main.py:798]
{rank 0/64} MD step = 196800 step time: 00:00:00.380305 Performance: 35.175 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 21:07:16,554 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 141.49 5780.8 15508 -9726.7 -9726.7 9.7254 9.71 4.425 72452 2024-05-08 21:07:56,579 INFO [main.py:798]
{rank 0/64} MD step = 196900 step time: 00:00:00.392897 Performance: 35.176 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 21:08:02,901 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 140.55 5625.9 15404 -9778.1 -9778.1 9.7287 9.7144 4.4257 72523 2024-05-08 21:08:41,751 INFO [main.py:798]
{rank 0/64} MD step = 197000 step time: 00:00:00.387210 Performance: 35.177 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 21:08:48,145 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 137.92 5313.2 15116 -9803.1 -9803.1 9.7321 9.7208 4.4275 72566 2024-05-08 21:09:24,946 INFO [main.py:798]
{rank 0/64} MD step = 197100 step time: 00:00:00.433163 Performance: 35.180 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 21:09:33,211 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 139.9 5705.2 15333 -9627.5 -9627.5 9.7368 9.725 4.4307 72603 2024-05-08 21:10:11,348 INFO [main.py:798]
{rank 0/64} MD step = 197200 step time: 00:00:00.397959 Performance: 35.181 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 21:10:18,711 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 139.6 5587.5 15300 -9713 -9713 9.7424 9.7297 4.4335 72645 2024-05-08 21:10:57,237 INFO [main.py:798]
{rank 0/64} MD step = 197300 step time: 00:00:00.373066 Performance: 35.182 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 21:11:05,109 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 138.49 5529.7 15179 -9649.3 -9649.3 9.7481 9.7311 4.4359 72673 2024-05-08 21:11:43,332 INFO [main.py:798]
{rank 0/64} MD step = 197400 step time: 00:00:00.365459 Performance: 35.183 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 21:11:48,888 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 140.87 5729.9 15440 -9709.9 -9709.9 9.7553 9.7371 4.4372 72702 2024-05-08 21:12:28,898 INFO [main.py:798]
{rank 0/64} MD step = 197500 step time: 00:00:00.369888 Performance: 35.184 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 21:12:35,040 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 140.2 5664 15366 -9701.5 -9701.5 9.7593 9.7404 4.4389 72751 2024-05-08 21:13:12,366 INFO [main.py:798]
{rank 0/64} MD step = 197600 step time: 00:00:00.344444 Performance: 35.186 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 21:13:19,859 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 140.23 5609.7 15370 -9759.9 -9759.9 9.766 9.746 4.4396 72786 2024-05-08 21:13:57,750 INFO [main.py:798]
{rank 0/64} MD step = 197700 step time: 00:00:00.381175 Performance: 35.188 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 21:14:02,428 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 141.45 5669.8 15503 -9833.6 -9833.6 9.7699 9.7524 4.442 72840 2024-05-08 21:14:44,030 INFO [main.py:798]
{rank 0/64} MD step = 197800 step time: 00:00:00.379942 Performance: 35.189 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 21:14:51,030 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 140.36 5702.4 15383 -9680.8 -9680.8 9.7744 9.7571 4.4446 72868 2024-05-08 21:15:30,113 INFO [main.py:798]
{rank 0/64} MD step = 197900 step time: 00:00:00.380942 Performance: 35.190 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 21:15:36,545 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 141.76 6005.2 15537 -9531.6 -9531.6 9.7788 9.7612 4.447 72894 2024-05-08 21:16:15,444 INFO [main.py:798]
{rank 0/64} MD step = 198000 step time: 00:00:00.369372 Performance: 35.191 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 21:16:22,652 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 138.55 5478.9 15185 -9706 -9706 9.7822 9.765 4.4497 72919 2024-05-08 21:17:02,610 INFO [main.py:798]
{rank 0/64} MD step = 198100 step time: 00:00:00.361922 Performance: 35.192 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 21:17:10,007 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 141.14 5730 15469 -9738.9 -9738.9 9.7863 9.7719 4.4514 72977 2024-05-08 21:17:48,482 INFO [main.py:798]
{rank 0/64} MD step = 198200 step time: 00:00:00.370925 Performance: 35.193 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 21:17:58,010 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 137.43 5310.2 15062 -9751.9 -9751.9 9.7916 9.7792 4.4531 72993 2024-05-08 21:18:36,586 INFO [main.py:798]
{rank 0/64} MD step = 198300 step time: 00:00:00.415537 Performance: 35.193 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 21:18:44,705 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 141.08 5716.8 15463 -9745.7 -9745.7 9.7972 9.786 4.4535 73042 2024-05-08 21:19:23,115 INFO [main.py:798]
{rank 0/64} MD step = 198400 step time: 00:00:00.367229 Performance: 35.194 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 21:19:28,713 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 140.61 5695 15412 -9716.5 -9716.5 9.8009 9.7924 4.4562 73067 2024-05-08 21:20:05,999 INFO [main.py:798]
{rank 0/64} MD step = 198500 step time: 00:00:00.398089 Performance: 35.196 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 21:20:13,726 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 139 5540.7 15234 -9693.6 -9693.6 9.8061 9.7968 4.46 73132 2024-05-08 21:20:54,455 INFO [main.py:798]
{rank 0/64} MD step = 198600 step time: 00:00:00.413085 Performance: 35.197 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 21:21:04,696 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 142.73 5903.1 15643 -9739.8 -9739.8 9.8116 9.8017 4.4619 73145 2024-05-08 21:21:42,241 INFO [main.py:798]
{rank 0/64} MD step = 198700 step time: 00:00:00.366797 Performance: 35.197 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 21:21:48,634 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 139.28 5573.3 15265 -9691.7 -9691.7 9.817 9.8063 4.4656 73196 2024-05-08 21:22:27,886 INFO [main.py:798]
{rank 0/64} MD step = 198800 step time: 00:00:00.368337 Performance: 35.198 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 21:22:34,715 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198800 39760 140.15 5626.2 15361 -9734.5 -9734.5 9.8235 9.8121 4.4681 73201 2024-05-08 21:23:13,414 INFO [main.py:798]
{rank 0/64} MD step = 198900 step time: 00:00:00.358748 Performance: 35.200 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 21:23:19,391 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 141.13 5671.2 15468 -9796.3 -9796.3 9.829 9.8183 4.4687 73223 2024-05-08 21:23:57,506 INFO [main.py:798]
{rank 0/64} MD step = 199000 step time: 00:00:00.403084 Performance: 35.202 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 21:24:03,687 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 140.6 5816.2 15410 -9594.3 -9594.3 9.8348 9.8225 4.4709 73292 2024-05-08 21:24:42,430 INFO [main.py:798]
{rank 0/64} MD step = 199100 step time: 00:00:00.383196 Performance: 35.203 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 21:24:49,740 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 138.07 5521.3 15133 -9611.6 -9611.6 9.8391 9.8278 4.474 73312 2024-05-08 21:25:28,857 INFO [main.py:798]
{rank 0/64} MD step = 199200 step time: 00:00:00.395687 Performance: 35.204 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 21:25:33,498 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 141.37 5831.5 15494 -9662.8 -9662.8 9.8444 9.8322 4.4752 73374 2024-05-08 21:26:14,508 INFO [main.py:798]
{rank 0/64} MD step = 199300 step time: 00:00:00.403787 Performance: 35.205 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 21:26:20,756 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 141.76 5846.4 15537 -9690.6 -9690.6 9.8519 9.8382 4.4766 73417 2024-05-08 21:26:57,719 INFO [main.py:798]
{rank 0/64} MD step = 199400 step time: 00:00:00.403507 Performance: 35.207 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 21:27:03,347 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 139.55 5548.4 15295 -9746.2 -9746.2 9.8572 9.8439 4.4798 73432 2024-05-08 21:27:43,288 INFO [main.py:798]
{rank 0/64} MD step = 199500 step time: 00:00:00.401876 Performance: 35.209 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 21:27:53,456 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 137.42 5477.2 15062 -9584.4 -9584.4 9.8629 9.8499 4.4822 73497 2024-05-08 21:28:31,573 INFO [main.py:798]
{rank 0/64} MD step = 199600 step time: 00:00:00.402559 Performance: 35.209 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 21:28:47,242 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 142.35 5837.7 15602 -9763.8 -9763.8 9.8679 9.8547 4.4831 73500 2024-05-08 21:29:24,925 INFO [main.py:798]
{rank 0/64} MD step = 199700 step time: 00:00:00.438574 Performance: 35.207 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 21:29:32,966 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 140.58 5760.3 15408 -9647.5 -9647.5 9.8743 9.8588 4.4845 73552 2024-05-08 21:30:11,009 INFO [main.py:798]
{rank 0/64} MD step = 199800 step time: 00:00:00.377542 Performance: 35.208 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 21:30:18,112 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 141.23 5746.1 15479 -9732.5 -9732.5 9.8778 9.8628 4.4858 73587 2024-05-08 21:30:58,838 INFO [main.py:798]
{rank 0/64} MD step = 199900 step time: 00:00:00.359884 Performance: 35.209 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 21:31:06,545 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 140.73 5716.3 15425 -9708.4 -9708.4 9.881 9.8666 4.4886 73580 2024-05-08 21:31:44,513 INFO [main.py:798]
{rank 0/64} MD step = 200000 step time: 00:00:00.393599 Performance: 35.210 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 21:31:54,700 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 140.92 5921 15444 -9523.5 -9523.5 9.884 9.8725 4.4915 73632 2024-05-08 21:32:33,070 INFO [main.py:798]
{rank 0/64} MD step = 200100 step time: 00:00:00.373926 Performance: 35.210 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 21:32:42,002 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 140.44 5807 15393 -9585.6 -9585.6 9.8891 9.8785 4.4945 73649 2024-05-08 21:33:20,591 INFO [main.py:798]
{rank 0/64} MD step = 200200 step time: 00:00:00.397556 Performance: 35.211 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 21:33:31,516 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 137.95 5482.5 15119 -9636.6 -9636.6 9.8947 9.8833 4.4959 73706 2024-05-08 21:34:08,687 INFO [main.py:798]
{rank 0/64} MD step = 200300 step time: 00:00:00.377962 Performance: 35.211 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 21:34:15,745 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 142.97 5810.3 15670 -9859.7 -9859.7 9.9005 9.8871 4.4977 73720 2024-05-08 21:34:56,566 INFO [main.py:798]
{rank 0/64} MD step = 200400 step time: 00:00:00.369288 Performance: 35.212 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 21:35:03,816 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 138 5410.8 15125 -9714.6 -9714.6 9.9042 9.8908 4.5019 73754 2024-05-08 21:35:43,874 INFO [main.py:798]
{rank 0/64} MD step = 200500 step time: 00:00:00.403036 Performance: 35.212 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 21:35:50,833 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 137.45 5311.5 15065 -9753.6 -9753.6 9.91 9.8956 4.503 73801 2024-05-08 21:36:29,093 INFO [main.py:798]
{rank 0/64} MD step = 200600 step time: 00:00:00.411260 Performance: 35.214 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 21:36:36,758 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 139.59 5643.7 15299 -9655.6 -9655.6 9.9151 9.9011 4.507 73836 2024-05-08 21:37:15,004 INFO [main.py:798]
{rank 0/64} MD step = 200700 step time: 00:00:00.348094 Performance: 35.215 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 21:37:26,841 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 139.74 5732.1 15315 -9583.3 -9583.3 9.9195 9.9049 4.5097 73853 2024-05-08 21:38:05,727 INFO [main.py:798]
{rank 0/64} MD step = 200800 step time: 00:00:00.405845 Performance: 35.214 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 21:38:11,945 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 140.09 5738.3 15354 -9615.2 -9615.2 9.9263 9.9105 4.5111 73917 2024-05-08 21:38:50,296 INFO [main.py:798]
{rank 0/64} MD step = 200900 step time: 00:00:00.360915 Performance: 35.216 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 21:39:01,017 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 139.59 5593.9 15300 -9705.7 -9705.7 9.9291 9.9138 4.5123 73932 2024-05-08 21:39:38,926 INFO [main.py:798]
{rank 0/64} MD step = 201000 step time: 00:00:00.335354 Performance: 35.216 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 21:39:56,834 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 140.97 5792.8 15450 -9657.7 -9657.7 9.9333 9.9185 4.5168 73963 2024-05-08 21:40:35,352 INFO [main.py:798]
{rank 0/64} MD step = 201100 step time: 00:00:00.388059 Performance: 35.213 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 21:40:40,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201100 40220 139.4 5558.1 15279 -9720.5 -9720.5 9.9379 9.9242 4.5187 74019 2024-05-08 21:41:18,789 INFO [main.py:798]
{rank 0/64} MD step = 201200 step time: 00:00:00.389510 Performance: 35.215 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 21:41:27,914 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 142.03 5791.5 15567 -9775 -9775 9.942 9.9295 4.5197 74047 2024-05-08 21:42:07,966 INFO [main.py:798]
{rank 0/64} MD step = 201300 step time: 00:00:00.403337 Performance: 35.215 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 21:42:15,251 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 139.79 5754.5 15321 -9566.5 -9566.5 9.947 9.9351 4.5226 74094 2024-05-08 21:42:54,616 INFO [main.py:798]
{rank 0/64} MD step = 201400 step time: 00:00:00.383857 Performance: 35.216 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 21:43:02,023 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 141.4 5889.5 15498 -9608.7 -9608.7 9.9498 9.9403 4.5245 74156 2024-05-08 21:43:39,212 INFO [main.py:798]
{rank 0/64} MD step = 201500 step time: 00:00:00.412293 Performance: 35.218 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-08 21:43:45,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201500 40300 139.2 5366.8 15257 -9890 -9890 9.9541 9.9456 4.5253 74158 2024-05-08 21:44:25,467 INFO [main.py:798]
{rank 0/64} MD step = 201600 step time: 00:00:00.396809 Performance: 35.219 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-08 21:44:32,593 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 139.6 5598.7 15300 -9701.5 -9701.5 9.9592 9.9512 4.5282 74200 2024-05-08 21:45:11,975 INFO [main.py:798]
{rank 0/64} MD step = 201700 step time: 00:00:00.382142 Performance: 35.220 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-08 21:45:18,472 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 141.86 5955 15548 -9593.3 -9593.3 9.9662 9.9563 4.5317 74252 2024-05-08 21:45:57,074 INFO [main.py:798]
{rank 0/64} MD step = 201800 step time: 00:00:00.394390 Performance: 35.221 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-08 21:46:02,534 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 138.54 5575.5 15184 -9608.2 -9608.2 9.9729 9.9617 4.5375 74295 2024-05-08 21:46:42,527 INFO [main.py:798]
{rank 0/64} MD step = 201900 step time: 00:00:00.412677 Performance: 35.222 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-08 21:46:50,408 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 138.52 5452.7 15182 -9729.3 -9729.3 9.9781 9.9663 4.5394 74320 2024-05-08 21:47:28,105 INFO [main.py:798]
{rank 0/64} MD step = 202000 step time: 00:00:00.384066 Performance: 35.224 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-08 21:47:34,177 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 137.72 5406.3 15094 -9688.2 -9688.2 9.9811 9.9705 4.5427 74373 2024-05-08 21:48:11,924 INFO [main.py:798]
{rank 0/64} MD step = 202100 step time: 00:00:00.426358 Performance: 35.225 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 21:48:21,087 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 142.64 5997 15634 -9637 -9637 9.9853 9.9743 4.5463 74412 2024-05-08 21:49:00,255 INFO [main.py:798]
{rank 0/64} MD step = 202200 step time: 00:00:00.399685 Performance: 35.226 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 21:49:07,805 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 140.15 5683.8 15360 -9676.5 -9676.5 9.99 9.979 4.5455 74448 2024-05-08 21:49:45,993 INFO [main.py:798]
{rank 0/64} MD step = 202300 step time: 00:00:00.382619 Performance: 35.227 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 21:49:56,486 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 139.07 5518.8 15242 -9723.1 -9723.1 9.9958 9.9841 4.55 74484 2024-05-08 21:50:36,846 INFO [main.py:798]
{rank 0/64} MD step = 202400 step time: 00:00:00.408520 Performance: 35.226 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 21:50:43,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202400 40480 140.45 5691 15394 -9702.8 -9702.8 9.9996 9.9884 4.5527 74533 2024-05-08 21:51:22,427 INFO [main.py:798]
{rank 0/64} MD step = 202500 step time: 00:00:00.391592 Performance: 35.227 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 21:51:33,069 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 138.92 5518.2 15225 -9707.1 -9707.1 10.004 9.9936 4.5533 74583 2024-05-08 21:52:11,748 INFO [main.py:798]
{rank 0/64} MD step = 202600 step time: 00:00:00.390553 Performance: 35.227 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 21:52:19,935 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 140.88 5682.4 15440 -9757.9 -9757.9 10.01 9.9987 4.5573 74566 2024-05-08 21:53:00,012 INFO [main.py:798]
{rank 0/64} MD step = 202700 step time: 00:00:00.382996 Performance: 35.228 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 21:53:06,581 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 141.68 5872 15528 -9656.5 -9656.5 10.018 10.003 4.5603 74638 2024-05-08 21:53:46,964 INFO [main.py:798]
{rank 0/64} MD step = 202800 step time: 00:00:00.397829 Performance: 35.228 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 21:53:50,824 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 139.89 5625.1 15332 -9707.1 -9707.1 10.023 10.008 4.5609 74661 2024-05-08 21:54:32,505 INFO [main.py:798]
{rank 0/64} MD step = 202900 step time: 00:00:00.388360 Performance: 35.230 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 21:54:39,619 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 143.43 6059.4 15721 -9661.2 -9661.2 10.028 10.014 4.5628 74699 2024-05-08 21:55:18,250 INFO [main.py:798]
{rank 0/64} MD step = 203000 step time: 00:00:00.387953 Performance: 35.231 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 21:55:24,953 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 139.99 5489.6 15343 -9853.1 -9853.1 10.033 10.019 4.5642 74723 2024-05-08 21:56:04,268 INFO [main.py:798]
{rank 0/64} MD step = 203100 step time: 00:00:00.380817 Performance: 35.232 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 21:56:10,687 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 140.32 5623.8 15379 -9755.1 -9755.1 10.038 10.025 4.5656 74793 2024-05-08 21:56:49,304 INFO [main.py:798]
{rank 0/64} MD step = 203200 step time: 00:00:00.417183 Performance: 35.233 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 21:56:55,447 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 140.46 5743.8 15394 -9650.2 -9650.2 10.041 10.03 4.5688 74829 2024-05-08 21:57:34,011 INFO [main.py:798]
{rank 0/64} MD step = 203300 step time: 00:00:00.380999 Performance: 35.235 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 21:57:41,650 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 139.45 5402.4 15284 -9881.7 -9881.7 10.045 10.034 4.5708 74857 2024-05-08 21:58:20,744 INFO [main.py:798]
{rank 0/64} MD step = 203400 step time: 00:00:00.378133 Performance: 35.236 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 21:58:27,845 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 139.79 5633.7 15321 -9687.7 -9687.7 10.049 10.039 4.5736 74858 2024-05-08 21:59:06,570 INFO [main.py:798]
{rank 0/64} MD step = 203500 step time: 00:00:00.431893 Performance: 35.237 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 21:59:13,199 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 139.81 5706.1 15323 -9617 -9617 10.054 10.045 4.575 74894 2024-05-08 21:59:51,847 INFO [main.py:798]
{rank 0/64} MD step = 203600 step time: 00:00:00.416097 Performance: 35.238 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 21:59:57,269 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 141.08 5743.5 15462 -9718.8 -9718.8 10.058 10.049 4.5767 74949 2024-05-08 22:00:34,836 INFO [main.py:798]
{rank 0/64} MD step = 203700 step time: 00:00:00.378893 Performance: 35.240 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 22:00:41,537 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 139.32 5549 15270 -9720.8 -9720.8 10.063 10.053 4.5781 74973 2024-05-08 22:01:18,704 INFO [main.py:798]
{rank 0/64} MD step = 203800 step time: 00:00:00.361312 Performance: 35.242 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 22:01:25,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203800 40760 140.83 5675.8 15435 -9759 -9759 10.067 10.057 4.5801 74998 2024-05-08 22:02:05,115 INFO [main.py:798]
{rank 0/64} MD step = 203900 step time: 00:00:00.373797 Performance: 35.243 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:02:11,470 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 139.64 5495.7 15304 -9808.7 -9808.7 10.073 10.063 4.5817 75038 2024-05-08 22:02:49,837 INFO [main.py:798]
{rank 0/64} MD step = 204000 step time: 00:00:00.372916 Performance: 35.244 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:02:58,556 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 140.2 5621.8 15366 -9743.9 -9743.9 10.078 10.069 4.5818 75057 2024-05-08 22:03:38,674 INFO [main.py:798]
{rank 0/64} MD step = 204100 step time: 00:00:00.366494 Performance: 35.245 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:03:43,700 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 138.68 5541.1 15200 -9659 -9659 10.083 10.073 4.5837 75076 2024-05-08 22:04:23,657 INFO [main.py:798]
{rank 0/64} MD step = 204200 step time: 00:00:00.336096 Performance: 35.246 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:04:29,246 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 141.32 5746.7 15489 -9742.1 -9742.1 10.086 10.078 4.5865 75109 2024-05-08 22:05:08,279 INFO [main.py:798]
{rank 0/64} MD step = 204300 step time: 00:00:00.382937 Performance: 35.248 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:05:13,439 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 141.47 5789.2 15505 -9715.6 -9715.6 10.092 10.083 4.5892 75127 2024-05-08 22:05:54,933 INFO [main.py:798]
{rank 0/64} MD step = 204400 step time: 00:00:00.411168 Performance: 35.248 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:06:00,720 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 139.83 5627.9 15325 -9697.2 -9697.2 10.096 10.087 4.5921 75189 2024-05-08 22:06:38,084 INFO [main.py:798]
{rank 0/64} MD step = 204500 step time: 00:00:00.370366 Performance: 35.250 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:06:44,055 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 142.63 5975.7 15632 -9656.2 -9656.2 10.1 10.093 4.5919 75219 2024-05-08 22:07:24,154 INFO [main.py:798]
{rank 0/64} MD step = 204600 step time: 00:00:00.411105 Performance: 35.251 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:07:40,408 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 140.63 5806.7 15413 -9606 -9606 10.107 10.099 4.5935 75267 2024-05-08 22:08:18,968 INFO [main.py:798]
{rank 0/64} MD step = 204700 step time: 00:00:00.399246 Performance: 35.249 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:08:36,200 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 139.17 5639.3 15253 -9613.7 -9613.7 10.113 10.104 4.5969 75272 2024-05-08 22:09:11,152 INFO [main.py:798]
{rank 0/64} MD step = 204800 step time: 00:00:00.381729 Performance: 35.248 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:09:16,317 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 140.46 5664.2 15394 -9729.9 -9729.9 10.116 10.109 4.5989 75317 2024-05-08 22:09:55,588 INFO [main.py:798]
{rank 0/64} MD step = 204900 step time: 00:00:00.360165 Performance: 35.250 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:10:04,298 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 139.96 5594.7 15339 -9744.6 -9744.6 10.123 10.114 4.6019 75354 2024-05-08 22:10:43,852 INFO [main.py:798]
{rank 0/64} MD step = 205000 step time: 00:00:00.352053 Performance: 35.250 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:10:49,917 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205000 41000 140.83 5645.6 15435 -9789.8 -9789.8 10.128 10.119 4.604 75400 2024-05-08 22:11:29,384 INFO [main.py:798]
{rank 0/64} MD step = 205100 step time: 00:00:00.413837 Performance: 35.251 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:11:36,009 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 138.76 5470.8 15209 -9737.7 -9737.7 10.132 10.124 4.6063 75443 2024-05-08 22:12:14,744 INFO [main.py:798]
{rank 0/64} MD step = 205200 step time: 00:00:00.386468 Performance: 35.253 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:12:23,518 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 140.44 5561.8 15392 -9830.3 -9830.3 10.137 10.129 4.6064 75463 2024-05-08 22:13:02,037 INFO [main.py:798]
{rank 0/64} MD step = 205300 step time: 00:00:00.382123 Performance: 35.253 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:13:08,623 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 138.03 5360.8 15128 -9767.5 -9767.5 10.139 10.134 4.6077 75473 2024-05-08 22:13:47,643 INFO [main.py:798]
{rank 0/64} MD step = 205400 step time: 00:00:00.397938 Performance: 35.254 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:13:53,662 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 140.44 5774 15393 -9618.6 -9618.6 10.144 10.138 4.6096 75533 2024-05-08 22:14:32,574 INFO [main.py:798]
{rank 0/64} MD step = 205500 step time: 00:00:00.375666 Performance: 35.256 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:14:42,791 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 139.28 5527.3 15265 -9737.9 -9737.9 10.149 10.144 4.6123 75523 2024-05-08 22:15:20,846 INFO [main.py:798]
{rank 0/64} MD step = 205600 step time: 00:00:00.365896 Performance: 35.256 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:15:31,503 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 140.4 5758.1 15388 -9629.8 -9629.8 10.153 10.15 4.6148 75602 2024-05-08 22:16:16,677 INFO [main.py:798]
{rank 0/64} MD step = 205700 step time: 00:00:00.399532 Performance: 35.254 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:16:29,709 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 139.52 5709.2 15292 -9582.5 -9582.5 10.159 10.158 4.6163 75643 2024-05-08 22:17:09,629 INFO [main.py:798]
{rank 0/64} MD step = 205800 step time: 00:00:00.391721 Performance: 35.252 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:17:16,938 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 137.21 5464.8 15038 -9573 -9573 10.163 10.162 4.6194 75695 2024-05-08 22:17:59,089 INFO [main.py:798]
{rank 0/64} MD step = 205900 step time: 00:00:00.422869 Performance: 35.252 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:18:09,628 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 139.25 5646.3 15262 -9615.5 -9615.5 10.168 10.166 4.6229 75691 2024-05-08 22:18:48,393 INFO [main.py:798]
{rank 0/64} MD step = 206000 step time: 00:00:00.373741 Performance: 35.252 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:18:55,478 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 140.17 5719.5 15363 -9643.7 -9643.7 10.173 10.17 4.6257 75707 2024-05-08 22:19:32,682 INFO [main.py:798]
{rank 0/64} MD step = 206100 step time: 00:00:00.389627 Performance: 35.254 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:19:39,742 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 138.33 5439 15161 -9722.3 -9722.3 10.177 10.176 4.6287 75777 2024-05-08 22:20:20,681 INFO [main.py:798]
{rank 0/64} MD step = 206200 step time: 00:00:00.366806 Performance: 35.254 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:20:35,811 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 141.35 5809.5 15492 -9682.9 -9682.9 10.182 10.182 4.6323 75835 2024-05-08 22:21:14,967 INFO [main.py:798]
{rank 0/64} MD step = 206300 step time: 00:00:00.385990 Performance: 35.252 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:21:21,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206300 41260 141.82 5946.6 15544 -9597.4 -9597.4 10.189 10.188 4.6347 75829 2024-05-08 22:22:00,640 INFO [main.py:798]
{rank 0/64} MD step = 206400 step time: 00:00:00.410244 Performance: 35.254 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:22:07,882 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 139.39 5725.5 15277 -9551.6 -9551.6 10.195 10.192 4.6377 75910 2024-05-08 22:22:45,878 INFO [main.py:798]
{rank 0/64} MD step = 206500 step time: 00:00:00.382964 Performance: 35.255 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:22:53,513 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 141.13 5730.1 15468 -9738.2 -9738.2 10.2 10.198 4.6439 75907 2024-05-08 22:23:31,523 INFO [main.py:798]
{rank 0/64} MD step = 206600 step time: 00:00:00.366676 Performance: 35.256 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:23:38,351 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 138.37 5487.3 15166 -9678.6 -9678.6 10.205 10.204 4.6456 75940 2024-05-08 22:24:17,375 INFO [main.py:798]
{rank 0/64} MD step = 206700 step time: 00:00:00.431501 Performance: 35.257 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:24:21,604 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 141.3 5746.3 15487 -9740.7 -9740.7 10.209 10.21 4.6486 76011 2024-05-08 22:25:02,157 INFO [main.py:798]
{rank 0/64} MD step = 206800 step time: 00:00:00.428051 Performance: 35.259 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:25:09,265 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 142.09 5908.8 15574 -9664.9 -9664.9 10.211 10.214 4.6498 76030 2024-05-08 22:25:49,894 INFO [main.py:798]
{rank 0/64} MD step = 206900 step time: 00:00:00.440089 Performance: 35.259 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 22:25:57,380 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 141.47 5771.4 15505 -9733.5 -9733.5 10.216 10.218 4.6531 76052 2024-05-08 22:26:34,498 INFO [main.py:798]
{rank 0/64} MD step = 207000 step time: 00:00:00.370936 Performance: 35.261 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-08 22:26:42,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207000 41400 139.73 5623.4 15314 -9691.1 -9691.1 10.221 10.223 4.6536 76099 2024-05-08 22:27:21,703 INFO [main.py:798]
{rank 0/64} MD step = 207100 step time: 00:00:00.363312 Performance: 35.261 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-08 22:27:31,733 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 140.28 5717 15375 -9658.3 -9658.3 10.225 10.227 4.6557 76128 2024-05-08 22:28:07,267 INFO [main.py:798]
{rank 0/64} MD step = 207200 step time: 00:00:00.397735 Performance: 35.262 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-08 22:28:12,250 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 141.66 5924.9 15527 -9601.7 -9601.7 10.23 10.231 4.6567 76200 2024-05-08 22:28:52,288 INFO [main.py:798]
{rank 0/64} MD step = 207300 step time: 00:00:00.370390 Performance: 35.264 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-08 22:28:59,174 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 141.06 5773.8 15460 -9686.2 -9686.2 10.234 10.235 4.6601 76225 2024-05-08 22:29:38,147 INFO [main.py:798]
{rank 0/64} MD step = 207400 step time: 00:00:00.401597 Performance: 35.265 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-08 22:29:45,143 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 138.45 5430.5 15174 -9743.7 -9743.7 10.24 10.24 4.6635 76238 2024-05-08 22:30:25,191 INFO [main.py:798]
{rank 0/64} MD step = 207500 step time: 00:00:00.398929 Performance: 35.266 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-08 22:30:31,412 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 141.65 5856.4 15525 -9668.9 -9668.9 10.244 10.243 4.6666 76262 2024-05-08 22:31:13,116 INFO [main.py:798]
{rank 0/64} MD step = 207600 step time: 00:00:00.392334 Performance: 35.266 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-08 22:31:19,764 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 140.2 5698 15366 -9668.3 -9668.3 10.251 10.248 4.6703 76328 2024-05-08 22:31:57,788 INFO [main.py:798]
{rank 0/64} MD step = 207700 step time: 00:00:00.379163 Performance: 35.267 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-08 22:32:04,538 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 139.39 5546.4 15277 -9730.9 -9730.9 10.256 10.254 4.6725 76349 2024-05-08 22:32:42,989 INFO [main.py:798]
{rank 0/64} MD step = 207800 step time: 00:00:00.370643 Performance: 35.269 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-08 22:32:49,789 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 139.61 5677.8 15302 -9623.9 -9623.9 10.263 10.258 4.676 76403 2024-05-08 22:33:29,191 INFO [main.py:798]
{rank 0/64} MD step = 207900 step time: 00:00:00.387694 Performance: 35.270 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-08 22:33:36,499 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 140.45 5725.3 15393 -9668 -9668 10.267 10.265 4.6775 76450 2024-05-08 22:34:15,514 INFO [main.py:798]
{rank 0/64} MD step = 208000 step time: 00:00:00.397065 Performance: 35.271 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-08 22:34:21,846 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 137.51 5347.4 15071 -9723.6 -9723.6 10.274 10.271 4.6807 76494 2024-05-08 22:35:01,075 INFO [main.py:798]
{rank 0/64} MD step = 208100 step time: 00:00:00.388793 Performance: 35.272 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-08 22:35:08,181 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 139.92 5687.5 15335 -9647.5 -9647.5 10.28 10.276 4.6827 76530 2024-05-08 22:35:47,260 INFO [main.py:798]
{rank 0/64} MD step = 208200 step time: 00:00:00.416664 Performance: 35.273 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-08 22:35:53,836 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 140.65 5727.6 15416 -9688.1 -9688.1 10.285 10.281 4.6855 76566 2024-05-08 22:36:32,992 INFO [main.py:798]
{rank 0/64} MD step = 208300 step time: 00:00:00.376990 Performance: 35.274 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-08 22:36:39,217 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 140.72 5708.2 15423 -9714.4 -9714.4 10.288 10.286 4.6876 76606 2024-05-08 22:37:17,224 INFO [main.py:798]
{rank 0/64} MD step = 208400 step time: 00:00:00.426296 Performance: 35.276 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-08 22:37:22,770 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 140.69 5594.1 15420 -9826 -9826 10.294 10.292 4.69 76632 2024-05-08 22:38:03,728 INFO [main.py:798]
{rank 0/64} MD step = 208500 step time: 00:00:00.389208 Performance: 35.276 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-08 22:38:10,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208500 41700 139.72 5513.8 15313 -9799.6 -9799.6 10.301 10.297 4.6911 76648 2024-05-08 22:38:49,063 INFO [main.py:798]
{rank 0/64} MD step = 208600 step time: 00:00:00.365279 Performance: 35.278 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:38:53,843 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 137.37 5428.2 15056 -9627.6 -9627.6 10.305 10.302 4.6928 76729 2024-05-08 22:39:33,326 INFO [main.py:798]
{rank 0/64} MD step = 208700 step time: 00:00:00.380837 Performance: 35.279 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:39:42,387 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 140.87 5629.9 15439 -9809.3 -9809.3 10.309 10.307 4.6935 76735 2024-05-08 22:40:21,707 INFO [main.py:798]
{rank 0/64} MD step = 208800 step time: 00:00:00.376366 Performance: 35.279 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:40:28,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208800 41760 138.82 5495.2 15214 -9719.2 -9719.2 10.315 10.313 4.6962 76775 2024-05-08 22:41:08,691 INFO [main.py:798]
{rank 0/64} MD step = 208900 step time: 00:00:00.390303 Performance: 35.280 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:41:15,969 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 140.67 5685.5 15417 -9731.6 -9731.6 10.32 10.319 4.6986 76822 2024-05-08 22:41:55,859 INFO [main.py:798]
{rank 0/64} MD step = 209000 step time: 00:00:00.369775 Performance: 35.281 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:42:02,539 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 141.09 5756.4 15464 -9707.3 -9707.3 10.325 10.324 4.6992 76860 2024-05-08 22:42:41,612 INFO [main.py:798]
{rank 0/64} MD step = 209100 step time: 00:00:00.362574 Performance: 35.282 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:43:03,405 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 139.87 5557.8 15330 -9771.9 -9771.9 10.33 10.327 4.7014 76878 2024-05-08 22:43:42,684 INFO [main.py:798]
{rank 0/64} MD step = 209200 step time: 00:00:00.399321 Performance: 35.278 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:43:49,333 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 138.68 5505.6 15199 -9693.7 -9693.7 10.335 10.331 4.7044 76905 2024-05-08 22:44:29,194 INFO [main.py:798]
{rank 0/64} MD step = 209300 step time: 00:00:00.401067 Performance: 35.279 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:44:35,506 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 140.94 5746.4 15447 -9700.6 -9700.6 10.34 10.334 4.7069 76943 2024-05-08 22:45:17,652 INFO [main.py:798]
{rank 0/64} MD step = 209400 step time: 00:00:00.399522 Performance: 35.279 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:45:23,331 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 140.08 5756.4 15353 -9596.8 -9596.8 10.344 10.337 4.7095 76998 2024-05-08 22:46:02,190 INFO [main.py:798]
{rank 0/64} MD step = 209500 step time: 00:00:00.433497 Performance: 35.280 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:46:08,607 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 138.85 5557.5 15219 -9661.2 -9661.2 10.347 10.342 4.7122 77016 2024-05-08 22:46:45,918 INFO [main.py:798]
{rank 0/64} MD step = 209600 step time: 00:00:00.381905 Performance: 35.282 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:46:51,951 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 140.07 5607.2 15352 -9744.8 -9744.8 10.354 10.347 4.7143 77043 2024-05-08 22:47:30,804 INFO [main.py:798]
{rank 0/64} MD step = 209700 step time: 00:00:00.381623 Performance: 35.283 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:47:38,804 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 140.54 5743.6 15403 -9659.5 -9659.5 10.359 10.353 4.7179 77093 2024-05-08 22:48:17,608 INFO [main.py:798]
{rank 0/64} MD step = 209800 step time: 00:00:00.388906 Performance: 35.284 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:48:25,886 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 138.86 5430.7 15219 -9788.4 -9788.4 10.363 10.358 4.7207 77117 2024-05-08 22:49:02,893 INFO [main.py:798]
{rank 0/64} MD step = 209900 step time: 00:00:00.378552 Performance: 35.286 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:49:10,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209900 41980 139.69 5470.9 15310 -9839.1 -9839.1 10.369 10.366 4.7238 77148 2024-05-08 22:49:49,082 INFO [main.py:798]
{rank 0/64} MD step = 210000 step time: 00:00:00.388732 Performance: 35.286 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:49:54,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210000 42000 140.14 5686.8 15359 -9672.7 -9672.7 10.374 10.373 4.7266 77230 2024-05-08 22:50:34,480 INFO [main.py:798]
{rank 0/64} MD step = 210100 step time: 00:00:00.427241 Performance: 35.288 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:50:40,184 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 140.58 5749.8 15408 -9658.1 -9658.1 10.379 10.379 4.7293 77279 2024-05-08 22:51:20,836 INFO [main.py:798]
{rank 0/64} MD step = 210200 step time: 00:00:00.372842 Performance: 35.289 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:51:27,801 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 139.23 5553.9 15260 -9705.9 -9705.9 10.383 10.384 4.7308 77291 2024-05-08 22:52:06,186 INFO [main.py:798]
{rank 0/64} MD step = 210300 step time: 00:00:00.384364 Performance: 35.290 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:52:11,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210300 42060 141.75 5763.9 15536 -9771.9 -9771.9 10.389 10.386 4.7343 77330 2024-05-08 22:52:50,552 INFO [main.py:798]
{rank 0/64} MD step = 210400 step time: 00:00:00.399866 Performance: 35.291 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:52:56,681 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 140.27 5659.8 15373 -9713.5 -9713.5 10.393 10.392 4.735 77356 2024-05-08 22:53:34,452 INFO [main.py:798]
{rank 0/64} MD step = 210500 step time: 00:00:00.376232 Performance: 35.293 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:53:45,119 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 140.07 5562.1 15352 -9790.1 -9790.1 10.398 10.397 4.7369 77390 2024-05-08 22:54:29,922 INFO [main.py:798]
{rank 0/64} MD step = 210600 step time: 00:00:00.381303 Performance: 35.291 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:54:35,295 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 139.21 5581.4 15258 -9676.3 -9676.3 10.403 10.401 4.7377 77438 2024-05-08 22:55:14,614 INFO [main.py:798]
{rank 0/64} MD step = 210700 step time: 00:00:00.388034 Performance: 35.292 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:55:19,173 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 139.81 5598.3 15323 -9724.5 -9724.5 10.407 10.404 4.7377 77445 2024-05-08 22:55:59,502 INFO [main.py:798]
{rank 0/64} MD step = 210800 step time: 00:00:00.379052 Performance: 35.294 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:56:07,018 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 139.34 5415.7 15272 -9856.2 -9856.2 10.413 10.41 4.7404 77494 2024-05-08 22:56:46,976 INFO [main.py:798]
{rank 0/64} MD step = 210900 step time: 00:00:00.382899 Performance: 35.294 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 22:56:52,903 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 140.25 5634.9 15371 -9736.1 -9736.1 10.417 10.414 4.745 77553 2024-05-08 22:57:32,388 INFO [main.py:798]
{rank 0/64} MD step = 211000 step time: 00:00:00.425893 Performance: 35.295 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 22:57:39,884 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 139.63 5624.7 15303 -9678.5 -9678.5 10.421 10.421 4.7488 77547 2024-05-08 22:58:16,439 INFO [main.py:798]
{rank 0/64} MD step = 211100 step time: 00:00:00.365620 Performance: 35.297 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 22:58:24,230 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 139.4 5576.6 15279 -9702 -9702 10.427 10.427 4.7509 77593 2024-05-08 22:59:03,609 INFO [main.py:798]
{rank 0/64} MD step = 211200 step time: 00:00:00.381823 Performance: 35.298 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 22:59:09,540 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 140.18 5646.2 15364 -9717.8 -9717.8 10.431 10.432 4.7556 77657 2024-05-08 22:59:47,361 INFO [main.py:798]
{rank 0/64} MD step = 211300 step time: 00:00:00.402717 Performance: 35.300 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 22:59:54,097 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 138.52 5668.7 15182 -9513.2 -9513.2 10.435 10.437 4.7586 77708 2024-05-08 23:00:31,890 INFO [main.py:798]
{rank 0/64} MD step = 211400 step time: 00:00:00.398805 Performance: 35.301 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 23:00:38,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211400 42280 140.42 5785.6 15390 -9604.6 -9604.6 10.442 10.44 4.7629 77703 2024-05-08 23:01:18,178 INFO [main.py:798]
{rank 0/64} MD step = 211500 step time: 00:00:00.406982 Performance: 35.302 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 23:01:25,150 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 138.91 5538 15225 -9687 -9687 10.446 10.444 4.7647 77751 2024-05-08 23:02:03,933 INFO [main.py:798]
{rank 0/64} MD step = 211600 step time: 00:00:00.363636 Performance: 35.303 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 23:02:09,772 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 138.77 5520.3 15209 -9688.7 -9688.7 10.449 10.449 4.7667 77776 2024-05-08 23:02:48,651 INFO [main.py:798]
{rank 0/64} MD step = 211700 step time: 00:00:00.390618 Performance: 35.304 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 23:02:59,219 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 141.57 5820.6 15516 -9695.6 -9695.6 10.454 10.453 4.7677 77793 2024-05-08 23:03:37,132 INFO [main.py:798]
{rank 0/64} MD step = 211800 step time: 00:00:00.363791 Performance: 35.305 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 23:03:45,310 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211800 42360 139.29 5657.2 15266 -9608.8 -9608.8 10.457 10.458 4.7674 77856 2024-05-08 23:04:23,732 INFO [main.py:798]
{rank 0/64} MD step = 211900 step time: 00:00:00.362339 Performance: 35.305 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 23:04:31,125 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 139 5629 15235 -9605.6 -9605.6 10.462 10.464 4.7694 77872 2024-05-08 23:05:10,356 INFO [main.py:798]
{rank 0/64} MD step = 212000 step time: 00:00:00.383184 Performance: 35.306 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 23:05:16,825 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 141.2 5820.3 15475 -9655.2 -9655.2 10.467 10.469 4.7721 77913 2024-05-08 23:05:57,019 INFO [main.py:798]
{rank 0/64} MD step = 212100 step time: 00:00:00.406661 Performance: 35.307 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 23:06:05,868 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 140.31 5843.8 15378 -9534.6 -9534.6 10.472 10.474 4.7736 77976 2024-05-08 23:06:43,888 INFO [main.py:798]
{rank 0/64} MD step = 212200 step time: 00:00:00.354747 Performance: 35.308 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 23:06:50,275 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 140.71 5681.8 15422 -9740.1 -9740.1 10.478 10.481 4.7767 77983 2024-05-08 23:07:28,933 INFO [main.py:798]
{rank 0/64} MD step = 212300 step time: 00:00:00.376425 Performance: 35.309 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 23:07:37,997 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 138.5 5419.6 15179 -9759.8 -9759.8 10.483 10.485 4.7786 78023 2024-05-08 23:08:16,232 INFO [main.py:798]
{rank 0/64} MD step = 212400 step time: 00:00:00.378970 Performance: 35.310 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 23:08:25,284 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 139.32 5456.8 15269 -9812.7 -9812.7 10.49 10.49 4.7808 78053 2024-05-08 23:09:03,194 INFO [main.py:798]
{rank 0/64} MD step = 212500 step time: 00:00:00.415595 Performance: 35.310 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 23:09:11,336 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 142.27 5784.7 15593 -9808 -9808 10.496 10.494 4.7827 78095 2024-05-08 23:09:50,488 INFO [main.py:798]
{rank 0/64} MD step = 212600 step time: 00:00:00.418348 Performance: 35.311 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 23:09:57,622 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 141.12 5664.3 15467 -9802.5 -9802.5 10.501 10.5 4.7831 78152 2024-05-08 23:10:37,176 INFO [main.py:798]
{rank 0/64} MD step = 212700 step time: 00:00:00.407131 Performance: 35.312 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 23:10:46,708 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 137.95 5367.1 15120 -9752.4 -9752.4 10.506 10.505 4.7873 78187 2024-05-08 23:11:24,036 INFO [main.py:798]
{rank 0/64} MD step = 212800 step time: 00:00:00.398184 Performance: 35.312 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-08 23:11:31,169 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 141.31 5854.3 15488 -9633.8 -9633.8 10.51 10.509 4.7901 78227 2024-05-08 23:12:10,435 INFO [main.py:798]
{rank 0/64} MD step = 212900 step time: 00:00:00.406726 Performance: 35.313 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-08 23:12:17,783 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 138.82 5385.5 15215 -9829.9 -9829.9 10.514 10.513 4.7931 78227 2024-05-08 23:12:56,441 INFO [main.py:798]
{rank 0/64} MD step = 213000 step time: 00:00:00.395310 Performance: 35.314 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-08 23:13:07,027 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 139.89 5776.1 15332 -9556.1 -9556.1 10.515 10.519 4.7949 78279 2024-05-08 23:13:46,354 INFO [main.py:798]
{rank 0/64} MD step = 213100 step time: 00:00:00.367366 Performance: 35.314 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-08 23:13:57,944 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 140.14 5544.5 15359 -9815 -9815 10.521 10.524 4.7974 78273 2024-05-08 23:14:37,189 INFO [main.py:798]
{rank 0/64} MD step = 213200 step time: 00:00:00.361906 Performance: 35.313 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-08 23:14:43,125 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 140.52 5792.7 15402 -9608.8 -9608.8 10.525 10.527 4.7994 78347 2024-05-08 23:15:24,741 INFO [main.py:798]
{rank 0/64} MD step = 213300 step time: 00:00:00.347159 Performance: 35.314 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-08 23:15:34,514 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 139.73 5726.3 15315 -9588.8 -9588.8 10.527 10.529 4.8018 78395 2024-05-08 23:16:12,968 INFO [main.py:798]
{rank 0/64} MD step = 213400 step time: 00:00:00.341700 Performance: 35.314 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-08 23:16:19,154 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 140.62 5799.8 15412 -9611.8 -9611.8 10.531 10.534 4.8042 78437 2024-05-08 23:16:59,371 INFO [main.py:798]
{rank 0/64} MD step = 213500 step time: 00:00:00.375276 Performance: 35.315 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-08 23:17:06,925 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 138.34 5402 15162 -9759.8 -9759.8 10.536 10.539 4.8051 78456 2024-05-08 23:17:47,122 INFO [main.py:798]
{rank 0/64} MD step = 213600 step time: 00:00:00.374796 Performance: 35.315 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-08 23:17:54,553 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 141.7 5951.8 15531 -9579.2 -9579.2 10.54 10.545 4.8079 78509 2024-05-08 23:18:32,515 INFO [main.py:798]
{rank 0/64} MD step = 213700 step time: 00:00:00.342760 Performance: 35.316 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-08 23:18:39,355 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 140.25 5827.7 15371 -9543.4 -9543.4 10.546 10.549 4.8093 78538 2024-05-08 23:19:16,908 INFO [main.py:798]
{rank 0/64} MD step = 213800 step time: 00:00:00.375977 Performance: 35.318 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-08 23:19:23,072 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 139.95 5617.4 15338 -9720.9 -9720.9 10.55 10.552 4.8108 78572 2024-05-08 23:20:02,187 INFO [main.py:798]
{rank 0/64} MD step = 213900 step time: 00:00:00.378854 Performance: 35.319 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-08 23:20:08,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213900 42780 140.37 5626.1 15384 -9758.1 -9758.1 10.555 10.557 4.8137 78573 2024-05-08 23:20:47,715 INFO [main.py:798]
{rank 0/64} MD step = 214000 step time: 00:00:00.360374 Performance: 35.320 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 23:20:54,001 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 138.79 5388.7 15211 -9822.5 -9822.5 10.56 10.561 4.8156 78609 2024-05-08 23:21:33,185 INFO [main.py:798]
{rank 0/64} MD step = 214100 step time: 00:00:00.389651 Performance: 35.321 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 23:21:41,240 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 139.67 5669.3 15309 -9639.2 -9639.2 10.565 10.565 4.8193 78656 2024-05-08 23:22:22,217 INFO [main.py:798]
{rank 0/64} MD step = 214200 step time: 00:00:00.378744 Performance: 35.321 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 23:22:30,649 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 140.43 5696.8 15391 -9694.6 -9694.6 10.57 10.569 4.8219 78696 2024-05-08 23:23:09,687 INFO [main.py:798]
{rank 0/64} MD step = 214300 step time: 00:00:00.371091 Performance: 35.322 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 23:23:16,413 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 139.86 5680.5 15329 -9648.3 -9648.3 10.574 10.575 4.824 78722 2024-05-08 23:23:53,996 INFO [main.py:798]
{rank 0/64} MD step = 214400 step time: 00:00:00.386794 Performance: 35.323 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 23:24:02,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214400 42880 141.16 5831.8 15471 -9639.2 -9639.2 10.579 10.58 4.8263 78745 2024-05-08 23:24:40,487 INFO [main.py:798]
{rank 0/64} MD step = 214500 step time: 00:00:00.396345 Performance: 35.324 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 23:24:49,710 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 138.1 5381 15136 -9755.2 -9755.2 10.584 10.586 4.8287 78767 2024-05-08 23:25:28,578 INFO [main.py:798]
{rank 0/64} MD step = 214600 step time: 00:00:00.375893 Performance: 35.324 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 23:25:43,748 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 138.16 5529.8 15142 -9612.6 -9612.6 10.589 10.591 4.8324 78803 2024-05-08 23:26:23,155 INFO [main.py:798]
{rank 0/64} MD step = 214700 step time: 00:00:00.375242 Performance: 35.323 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 23:26:30,187 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 139.21 5612.1 15258 -9645.9 -9645.9 10.594 10.597 4.8347 78850 2024-05-08 23:27:11,510 INFO [main.py:798]
{rank 0/64} MD step = 214800 step time: 00:00:00.404119 Performance: 35.323 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 23:27:18,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214800 42960 139.48 5624.9 15287 -9662.4 -9662.4 10.598 10.601 4.8381 78870 2024-05-08 23:27:56,449 INFO [main.py:798]
{rank 0/64} MD step = 214900 step time: 00:00:00.376388 Performance: 35.324 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 23:28:04,733 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 137.82 5373.1 15106 -9732.7 -9732.7 10.604 10.605 4.8426 78917 2024-05-08 23:28:42,498 INFO [main.py:798]
{rank 0/64} MD step = 215000 step time: 00:00:00.360994 Performance: 35.325 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 23:28:47,659 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 141.64 5915.9 15524 -9607.9 -9607.9 10.609 10.607 4.8455 78979 2024-05-08 23:29:27,088 INFO [main.py:798]
{rank 0/64} MD step = 215100 step time: 00:00:00.351158 Performance: 35.327 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 23:29:34,615 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 139.05 5596.9 15240 -9642.8 -9642.8 10.614 10.614 4.8479 78987 2024-05-08 23:30:12,955 INFO [main.py:798]
{rank 0/64} MD step = 215200 step time: 00:00:00.366650 Performance: 35.328 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 23:30:18,607 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 140.12 5735.9 15358 -9621.7 -9621.7 10.618 10.619 4.8508 79036 2024-05-08 23:31:03,180 INFO [main.py:798]
{rank 0/64} MD step = 215300 step time: 00:00:00.408357 Performance: 35.327 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 23:31:14,723 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 138.41 5491.4 15170 -9678.6 -9678.6 10.625 10.625 4.8523 79073 2024-05-08 23:31:53,350 INFO [main.py:798]
{rank 0/64} MD step = 215400 step time: 00:00:00.365522 Performance: 35.327 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 23:32:00,021 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 138.99 5465.5 15234 -9768.4 -9768.4 10.631 10.631 4.8545 79082 2024-05-08 23:32:37,398 INFO [main.py:798]
{rank 0/64} MD step = 215500 step time: 00:00:00.401270 Performance: 35.328 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 23:32:44,592 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 139.88 5670.7 15331 -9660.6 -9660.6 10.637 10.637 4.8554 79162 2024-05-08 23:33:23,080 INFO [main.py:798]
{rank 0/64} MD step = 215600 step time: 00:00:00.368419 Performance: 35.329 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:33:38,942 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 139.86 5664.6 15329 -9664 -9664 10.641 10.643 4.8586 79160 2024-05-08 23:34:18,431 INFO [main.py:798]
{rank 0/64} MD step = 215700 step time: 00:00:00.361701 Performance: 35.327 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 23:34:28,964 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 138.48 5414.8 15178 -9762.9 -9762.9 10.645 10.647 4.8594 79184 2024-05-08 23:35:13,866 INFO [main.py:798]
{rank 0/64} MD step = 215800 step time: 00:00:00.390412 Performance: 35.325 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 23:35:20,590 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 139.39 5604.7 15277 -9672.6 -9672.6 10.65 10.652 4.8638 79212 2024-05-08 23:36:00,399 INFO [main.py:798]
{rank 0/64} MD step = 215900 step time: 00:00:00.389443 Performance: 35.326 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 23:36:07,351 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 140.82 5761.4 15434 -9672.6 -9672.6 10.657 10.658 4.8668 79247 2024-05-08 23:36:46,507 INFO [main.py:798]
{rank 0/64} MD step = 216000 step time: 00:00:00.394415 Performance: 35.327 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 23:36:52,238 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 137.37 5403.9 15056 -9651.8 -9651.8 10.661 10.663 4.8681 79266 2024-05-08 23:37:31,351 INFO [main.py:798]
{rank 0/64} MD step = 216100 step time: 00:00:00.383139 Performance: 35.328 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 23:37:38,598 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 142.31 5775.7 15597 -9821.1 -9821.1 10.667 10.669 4.8691 79324 2024-05-08 23:38:16,891 INFO [main.py:798]
{rank 0/64} MD step = 216200 step time: 00:00:00.405705 Performance: 35.329 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:38:28,665 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 140.29 5633.9 15376 -9742.1 -9742.1 10.673 10.675 4.8703 79346 2024-05-08 23:39:06,698 INFO [main.py:798]
{rank 0/64} MD step = 216300 step time: 00:00:00.395738 Performance: 35.329 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:39:12,376 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 143.18 5982.6 15693 -9709.9 -9709.9 10.676 10.679 4.873 79374 2024-05-08 23:39:50,287 INFO [main.py:798]
{rank 0/64} MD step = 216400 step time: 00:00:00.402306 Performance: 35.331 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:39:56,424 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 138.94 5601.3 15228 -9626.4 -9626.4 10.681 10.684 4.8761 79433 2024-05-08 23:40:35,994 INFO [main.py:798]
{rank 0/64} MD step = 216500 step time: 00:00:00.397395 Performance: 35.332 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:40:47,847 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 141.34 5763.6 15491 -9727.9 -9727.9 10.686 10.69 4.8767 79448 2024-05-08 23:41:29,049 INFO [main.py:798]
{rank 0/64} MD step = 216600 step time: 00:00:00.356555 Performance: 35.330 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:41:34,825 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 140.81 5768.2 15433 -9664.8 -9664.8 10.69 10.692 4.8784 79490 2024-05-08 23:42:13,330 INFO [main.py:798]
{rank 0/64} MD step = 216700 step time: 00:00:00.365426 Performance: 35.332 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:42:19,723 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 138.46 5422.3 15176 -9753.5 -9753.5 10.696 10.698 4.8811 79525 2024-05-08 23:42:56,775 INFO [main.py:798]
{rank 0/64} MD step = 216800 step time: 00:00:00.382988 Performance: 35.334 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:43:03,047 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216800 43360 138.8 5651.9 15213 -9561.3 -9561.3 10.7 10.702 4.8828 79559 2024-05-08 23:43:42,900 INFO [main.py:798]
{rank 0/64} MD step = 216900 step time: 00:00:00.364648 Performance: 35.335 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:43:49,156 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 139.29 5575.4 15266 -9690.5 -9690.5 10.703 10.706 4.8853 79597 2024-05-08 23:44:32,831 INFO [main.py:798]
{rank 0/64} MD step = 217000 step time: 00:00:00.360994 Performance: 35.334 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:44:41,999 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 138.73 5567.2 15205 -9637.3 -9637.3 10.707 10.711 4.887 79648 2024-05-08 23:45:19,992 INFO [main.py:798]
{rank 0/64} MD step = 217100 step time: 00:00:00.390323 Performance: 35.335 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:45:29,844 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 138.92 5510 15226 -9715.8 -9715.8 10.713 10.715 4.8873 79714 2024-05-08 23:46:11,031 INFO [main.py:798]
{rank 0/64} MD step = 217200 step time: 00:00:00.405934 Performance: 35.334 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:46:18,823 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 140.03 5656.9 15348 -9690.8 -9690.8 10.718 10.72 4.8875 79703 2024-05-08 23:46:55,850 INFO [main.py:798]
{rank 0/64} MD step = 217300 step time: 00:00:00.367410 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:47:06,104 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 140.2 5625.6 15366 -9740.8 -9740.8 10.722 10.724 4.8911 79770 2024-05-08 23:47:43,711 INFO [main.py:798]
{rank 0/64} MD step = 217400 step time: 00:00:00.353535 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:47:51,030 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 139.5 5600.8 15289 -9688.7 -9688.7 10.726 10.728 4.892 79817 2024-05-08 23:48:29,912 INFO [main.py:798]
{rank 0/64} MD step = 217500 step time: 00:00:00.364397 Performance: 35.337 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:48:38,181 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 140.26 5715 15372 -9657.2 -9657.2 10.729 10.734 4.8914 79821 2024-05-08 23:49:17,072 INFO [main.py:798]
{rank 0/64} MD step = 217600 step time: 00:00:00.421253 Performance: 35.337 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:49:22,335 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 138.91 5535.3 15224 -9689 -9689 10.731 10.74 4.8932 79859 2024-05-08 23:50:06,191 INFO [main.py:798]
{rank 0/64} MD step = 217700 step time: 00:00:00.382052 Performance: 35.337 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:50:13,964 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 142.06 5909 15570 -9660.5 -9660.5 10.736 10.743 4.8941 79905 2024-05-08 23:50:51,437 INFO [main.py:798]
{rank 0/64} MD step = 217800 step time: 00:00:00.373262 Performance: 35.339 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:50:58,226 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 140.02 5705.3 15346 -9641 -9641 10.742 10.748 4.898 79961 2024-05-08 23:51:37,870 INFO [main.py:798]
{rank 0/64} MD step = 217900 step time: 00:00:00.366534 Performance: 35.339 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:51:44,882 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 138.65 5552.6 15197 -9643.9 -9643.9 10.747 10.753 4.9003 80010 2024-05-08 23:52:24,296 INFO [main.py:798]
{rank 0/64} MD step = 218000 step time: 00:00:00.390826 Performance: 35.340 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:52:30,433 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 140.87 5735.7 15439 -9703.7 -9703.7 10.755 10.757 4.9021 80023 2024-05-08 23:53:10,005 INFO [main.py:798]
{rank 0/64} MD step = 218100 step time: 00:00:00.378227 Performance: 35.341 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:53:15,170 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 140.09 5657.9 15354 -9696.4 -9696.4 10.756 10.761 4.9053 80057 2024-05-08 23:53:55,970 INFO [main.py:798]
{rank 0/64} MD step = 218200 step time: 00:00:00.416180 Performance: 35.342 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:54:03,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218200 43640 140.3 5668.6 15377 -9708.2 -9708.2 10.761 10.766 4.9056 80089 2024-05-08 23:54:43,751 INFO [main.py:798]
{rank 0/64} MD step = 218300 step time: 00:00:00.387897 Performance: 35.343 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:54:53,777 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 139.79 5685.5 15321 -9635.7 -9635.7 10.768 10.771 4.9062 80115 2024-05-08 23:55:31,149 INFO [main.py:798]
{rank 0/64} MD step = 218400 step time: 00:00:00.389729 Performance: 35.343 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:55:38,349 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 140.9 5855.1 15443 -9588.2 -9588.2 10.773 10.775 4.9088 80164 2024-05-08 23:56:16,651 INFO [main.py:798]
{rank 0/64} MD step = 218500 step time: 00:00:00.439792 Performance: 35.344 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:56:24,194 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 138.54 5410 15185 -9774.6 -9774.6 10.778 10.777 4.9118 80180 2024-05-08 23:57:01,296 INFO [main.py:798]
{rank 0/64} MD step = 218600 step time: 00:00:00.380238 Performance: 35.346 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 23:57:07,873 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 139.64 5622.5 15305 -9682.8 -9682.8 10.782 10.784 4.9149 80255 2024-05-08 23:57:46,060 INFO [main.py:798]
{rank 0/64} MD step = 218700 step time: 00:00:00.376736 Performance: 35.347 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 23:57:53,158 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 141.96 5882 15559 -9677.4 -9677.4 10.787 10.791 4.9191 80266 2024-05-08 23:58:32,219 INFO [main.py:798]
{rank 0/64} MD step = 218800 step time: 00:00:00.402364 Performance: 35.348 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 23:58:39,042 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 138.31 5394.5 15159 -9764.2 -9764.2 10.792 10.794 4.9223 80300 2024-05-08 23:59:19,349 INFO [main.py:798]
{rank 0/64} MD step = 218900 step time: 00:00:00.384470 Performance: 35.348 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 23:59:24,708 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 138.23 5448.6 15150 -9701.2 -9701.2 10.797 10.797 4.9245 80309 2024-05-09 00:00:04,784 INFO [main.py:798]
{rank 0/64} MD step = 219000 step time: 00:00:00.413375 Performance: 35.350 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 00:00:11,507 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 140.44 5696.3 15392 -9695.9 -9695.9 10.802 10.804 4.9271 80359 2024-05-09 00:00:48,479 INFO [main.py:798]
{rank 0/64} MD step = 219100 step time: 00:00:00.394957 Performance: 35.351 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 00:00:55,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219100 43820 139.53 5624.3 15292 -9668.1 -9668.1 10.807 10.808 4.928 80418 2024-05-09 00:01:34,380 INFO [main.py:798]
{rank 0/64} MD step = 219200 step time: 00:00:00.431667 Performance: 35.352 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 00:01:47,600 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 142.43 5784 15611 -9827 -9827 10.812 10.814 4.9287 80446 2024-05-09 00:02:24,782 INFO [main.py:798]
{rank 0/64} MD step = 219300 step time: 00:00:00.388453 Performance: 35.352 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 00:02:31,183 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 140.75 5720.7 15427 -9706 -9706 10.816 10.817 4.9295 80510 2024-05-09 00:03:09,133 INFO [main.py:798]
{rank 0/64} MD step = 219400 step time: 00:00:00.353453 Performance: 35.353 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 00:03:13,941 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 138.48 5500.4 15177 -9676.9 -9676.9 10.822 10.82 4.9305 80551 2024-05-09 00:03:55,414 INFO [main.py:798]
{rank 0/64} MD step = 219500 step time: 00:00:00.438190 Performance: 35.354 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 00:04:02,302 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 138.88 5506.7 15221 -9714.5 -9714.5 10.826 10.826 4.936 80547 2024-05-09 00:04:42,012 INFO [main.py:798]
{rank 0/64} MD step = 219600 step time: 00:00:00.436747 Performance: 35.355 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 00:04:48,100 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 141.11 5775.1 15466 -9691.1 -9691.1 10.83 10.83 4.9397 80594 2024-05-09 00:05:28,014 INFO [main.py:798]
{rank 0/64} MD step = 219700 step time: 00:00:00.411705 Performance: 35.356 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 00:05:35,022 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 141.08 5834.4 15463 -9628.7 -9628.7 10.835 10.834 4.9426 80660 2024-05-09 00:06:13,649 INFO [main.py:798]
{rank 0/64} MD step = 219800 step time: 00:00:00.386884 Performance: 35.357 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 00:06:19,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219800 43960 140.91 5714.5 15444 -9729.6 -9729.6 10.838 10.838 4.9469 80652 2024-05-09 00:06:57,725 INFO [main.py:798]
{rank 0/64} MD step = 219900 step time: 00:00:00.400672 Performance: 35.359 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 00:07:03,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219900 43980 141.14 5770.7 15469 -9698.8 -9698.8 10.843 10.844 4.9492 80700 2024-05-09 00:07:42,250 INFO [main.py:798]
{rank 0/64} MD step = 220000 step time: 00:00:00.366352 Performance: 35.360 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 00:07:51,833 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 138.64 5416.2 15195 -9778.7 -9778.7 10.847 10.849 4.9521 80706 2024-05-09 00:08:33,356 INFO [main.py:798]
{rank 0/64} MD step = 220100 step time: 00:00:00.386783 Performance: 35.359 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 00:08:43,790 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 138.8 5450.4 15213 -9762.5 -9762.5 10.852 10.853 4.9545 80744 2024-05-09 00:09:22,906 INFO [main.py:798]
{rank 0/64} MD step = 220200 step time: 00:00:00.419327 Performance: 35.359 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 00:09:29,323 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 140.07 5743.8 15352 -9607.9 -9607.9 10.857 10.858 4.9564 80790 2024-05-09 00:10:08,609 INFO [main.py:798]
{rank 0/64} MD step = 220300 step time: 00:00:00.436706 Performance: 35.360 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 00:10:16,076 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 140.27 5650.8 15374 -9723 -9723 10.862 10.864 4.9597 80819 2024-05-09 00:10:54,838 INFO [main.py:798]
{rank 0/64} MD step = 220400 step time: 00:00:00.412351 Performance: 35.361 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 00:11:02,206 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 141.42 5940.6 15500 -9559.6 -9559.6 10.868 10.87 4.963 80876 2024-05-09 00:11:39,136 INFO [main.py:798]
{rank 0/64} MD step = 220500 step time: 00:00:00.388332 Performance: 35.362 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 00:11:48,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220500 44100 139.9 5678.7 15333 -9654.1 -9654.1 10.874 10.878 4.9649 80880 2024-05-09 00:12:26,580 INFO [main.py:798]
{rank 0/64} MD step = 220600 step time: 00:00:00.419569 Performance: 35.363 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 00:12:35,803 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 141.5 5818.6 15509 -9690.4 -9690.4 10.876 10.882 4.9675 80933 2024-05-09 00:13:15,452 INFO [main.py:798]
{rank 0/64} MD step = 220700 step time: 00:00:00.379620 Performance: 35.363 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 00:13:20,914 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 139.08 5600.7 15244 -9642.9 -9642.9 10.881 10.888 4.9679 80941 2024-05-09 00:13:59,853 INFO [main.py:798]
{rank 0/64} MD step = 220800 step time: 00:00:00.392470 Performance: 35.364 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 00:14:05,106 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 139.45 5587.9 15284 -9695.9 -9695.9 10.885 10.892 4.97 81020 2024-05-09 00:14:46,187 INFO [main.py:798]
{rank 0/64} MD step = 220900 step time: 00:00:00.398259 Performance: 35.365 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 00:14:52,370 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 139.79 5666.2 15322 -9655.4 -9655.4 10.889 10.897 4.9721 81059 2024-05-09 00:15:31,169 INFO [main.py:798]
{rank 0/64} MD step = 221000 step time: 00:00:00.388302 Performance: 35.366 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 00:15:36,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221000 44200 139.86 5519.4 15329 -9809.1 -9809.1 10.894 10.901 4.9738 81062 2024-05-09 00:16:17,977 INFO [main.py:798]
{rank 0/64} MD step = 221100 step time: 00:00:00.409500 Performance: 35.367 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 00:16:25,403 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 139.57 5521.7 15297 -9775.6 -9775.6 10.898 10.906 4.9748 81094 2024-05-09 00:17:03,961 INFO [main.py:798]
{rank 0/64} MD step = 221200 step time: 00:00:00.399653 Performance: 35.368 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 00:17:09,031 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 140.51 5794 15400 -9605.6 -9605.6 10.903 10.908 4.9776 81166 2024-05-09 00:17:47,352 INFO [main.py:798]
{rank 0/64} MD step = 221300 step time: 00:00:00.380750 Performance: 35.370 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 00:17:56,010 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 139.73 5548.8 15315 -9765.9 -9765.9 10.91 10.911 4.979 81169 2024-05-09 00:18:34,193 INFO [main.py:798]
{rank 0/64} MD step = 221400 step time: 00:00:00.406641 Performance: 35.370 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 00:18:41,041 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 138.49 5383.7 15179 -9795.4 -9795.4 10.914 10.915 4.9813 81180 2024-05-09 00:19:20,316 INFO [main.py:798]
{rank 0/64} MD step = 221500 step time: 00:00:00.376293 Performance: 35.371 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 00:19:26,794 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221500 44300 142.76 5962.3 15647 -9684.2 -9684.2 10.918 10.92 4.9839 81218 2024-05-09 00:20:04,876 INFO [main.py:798]
{rank 0/64} MD step = 221600 step time: 00:00:00.406249 Performance: 35.373 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-09 00:20:10,482 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 141.21 5867.6 15477 -9609.7 -9609.7 10.924 10.925 4.9867 81280 2024-05-09 00:20:50,613 INFO [main.py:798]
{rank 0/64} MD step = 221700 step time: 00:00:00.394145 Performance: 35.374 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-09 00:21:03,363 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 143.44 6090.5 15721 -9630.7 -9630.7 10.93 10.931 4.9878 81303 2024-05-09 00:21:41,608 INFO [main.py:798]
{rank 0/64} MD step = 221800 step time: 00:00:00.382584 Performance: 35.373 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-09 00:21:46,127 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221800 44360 137.58 5384.6 15079 -9694 -9694 10.935 10.934 4.9897 81324 2024-05-09 00:22:26,180 INFO [main.py:798]
{rank 0/64} MD step = 221900 step time: 00:00:00.385603 Performance: 35.374 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-09 00:22:32,917 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 139.85 5698.2 15328 -9629.7 -9629.7 10.939 10.939 4.9936 81360 2024-05-09 00:23:10,876 INFO [main.py:798]
{rank 0/64} MD step = 222000 step time: 00:00:00.408798 Performance: 35.376 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-09 00:23:15,888 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 139.97 5725 15340 -9615.4 -9615.4 10.945 10.944 4.9951 81422 2024-05-09 00:23:56,859 INFO [main.py:798]
{rank 0/64} MD step = 222100 step time: 00:00:00.389986 Performance: 35.377 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-09 00:24:05,078 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 138.9 5377.5 15224 -9846.1 -9846.1 10.951 10.949 4.998 81436 2024-05-09 00:24:43,040 INFO [main.py:798]
{rank 0/64} MD step = 222200 step time: 00:00:00.364714 Performance: 35.378 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-09 00:24:49,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222200 44440 140.32 5705.3 15380 -9674.3 -9674.3 10.955 10.956 4.9997 81480 2024-05-09 00:25:27,299 INFO [main.py:798]
{rank 0/64} MD step = 222300 step time: 00:00:00.401130 Performance: 35.379 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-09 00:25:34,797 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 139.21 5546.5 15258 -9711.1 -9711.1 10.959 10.959 5.0032 81520 2024-05-09 00:26:13,258 INFO [main.py:798]
{rank 0/64} MD step = 222400 step time: 00:00:00.369959 Performance: 35.380 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-09 00:26:20,133 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 141.8 5745.8 15541 -9795.2 -9795.2 10.965 10.964 5.0034 81535 2024-05-09 00:26:58,114 INFO [main.py:798]
{rank 0/64} MD step = 222500 step time: 00:00:00.396465 Performance: 35.381 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 00:27:05,254 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 141.88 5873.1 15550 -9676.8 -9676.8 10.969 10.969 5.0071 81585 2024-05-09 00:27:44,609 INFO [main.py:798]
{rank 0/64} MD step = 222600 step time: 00:00:00.420045 Performance: 35.382 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 00:27:50,672 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 142.1 5885.3 15574 -9688.9 -9688.9 10.976 10.974 5.0101 81638 2024-05-09 00:28:29,847 INFO [main.py:798]
{rank 0/64} MD step = 222700 step time: 00:00:00.381934 Performance: 35.383 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 00:28:36,795 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 140.96 5818.7 15449 -9630.6 -9630.6 10.98 10.978 5.0121 81670 2024-05-09 00:29:15,733 INFO [main.py:798]
{rank 0/64} MD step = 222800 step time: 00:00:00.374166 Performance: 35.384 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 00:29:22,300 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 136.72 5235.8 14984 -9748.6 -9748.6 10.985 10.984 5.0119 81709 2024-05-09 00:30:02,981 INFO [main.py:798]
{rank 0/64} MD step = 222900 step time: 00:00:00.377875 Performance: 35.385 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 00:30:09,668 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 139.66 5619.6 15307 -9687.5 -9687.5 10.991 10.989 5.0143 81764 2024-05-09 00:30:47,477 INFO [main.py:798]
{rank 0/64} MD step = 223000 step time: 00:00:00.392425 Performance: 35.386 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 00:30:53,758 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 139.65 5660.8 15306 -9645.4 -9645.4 10.995 10.994 5.0161 81780 2024-05-09 00:31:31,892 INFO [main.py:798]
{rank 0/64} MD step = 223100 step time: 00:00:00.380022 Performance: 35.388 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 00:31:44,478 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 139.74 5706 15316 -9609.8 -9609.8 11.001 10.999 5.0188 81817 2024-05-09 00:32:24,871 INFO [main.py:798]
{rank 0/64} MD step = 223200 step time: 00:00:00.389727 Performance: 35.386 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 00:32:31,091 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 139.68 5706.5 15309 -9602.6 -9602.6 11.005 11.004 5.023 81861 2024-05-09 00:33:11,992 INFO [main.py:798]
{rank 0/64} MD step = 223300 step time: 00:00:00.422357 Performance: 35.387 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 00:33:19,193 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 141.18 5865.5 15473 -9608 -9608 11.01 11.008 5.0257 81898 2024-05-09 00:33:57,484 INFO [main.py:798]
{rank 0/64} MD step = 223400 step time: 00:00:00.410780 Performance: 35.388 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 00:34:05,432 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 139.7 5547.6 15311 -9763.3 -9763.3 11.016 11.012 5.029 81920 2024-05-09 00:34:40,494 INFO [main.py:798]
{rank 0/64} MD step = 223500 step time: 00:00:00.358554 Performance: 35.390 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 00:34:52,558 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 140.51 5553.2 15400 -9847.3 -9847.3 11.021 11.018 5.0328 81961 2024-05-09 00:35:33,143 INFO [main.py:798]
{rank 0/64} MD step = 223600 step time: 00:00:00.378239 Performance: 35.389 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 00:35:43,091 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 142.7 5990.2 15640 -9650 -9650 11.027 11.022 5.0379 81985 2024-05-09 00:36:23,113 INFO [main.py:798]
{rank 0/64} MD step = 223700 step time: 00:00:00.378366 Performance: 35.388 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 00:36:29,693 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 137.4 5310.9 15059 -9747.8 -9747.8 11.032 11.03 5.0406 82064 2024-05-09 00:37:08,599 INFO [main.py:798]
{rank 0/64} MD step = 223800 step time: 00:00:00.392961 Performance: 35.389 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 00:37:14,989 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 139.37 5602.1 15276 -9673.5 -9673.5 11.037 11.033 5.0436 82096 2024-05-09 00:37:54,540 INFO [main.py:798]
{rank 0/64} MD step = 223900 step time: 00:00:00.408545 Performance: 35.390 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 00:38:00,628 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 141.17 5733.1 15472 -9739 -9739 11.041 11.038 5.0452 82134 2024-05-09 00:38:37,430 INFO [main.py:798]
{rank 0/64} MD step = 224000 step time: 00:00:00.354960 Performance: 35.392 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 00:38:43,794 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 138.6 5562.4 15191 -9628.3 -9628.3 11.047 11.043 5.0471 82166 2024-05-09 00:39:21,320 INFO [main.py:798]
{rank 0/64} MD step = 224100 step time: 00:00:00.415791 Performance: 35.394 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 00:39:29,064 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 140.1 5546.6 15355 -9808 -9808 11.052 11.047 5.0488 82175 2024-05-09 00:40:07,086 INFO [main.py:798]
{rank 0/64} MD step = 224200 step time: 00:00:00.356024 Performance: 35.395 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 00:40:15,349 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 140.11 5654.4 15356 -9701.6 -9701.6 11.056 11.052 5.0502 82223 2024-05-09 00:40:55,750 INFO [main.py:798]
{rank 0/64} MD step = 224300 step time: 00:00:00.409104 Performance: 35.395 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 00:41:02,330 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 137.96 5264.4 15121 -9856.3 -9856.3 11.062 11.056 5.0531 82248 2024-05-09 00:41:40,602 INFO [main.py:798]
{rank 0/64} MD step = 224400 step time: 00:00:00.412632 Performance: 35.396 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 00:41:48,618 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 140.03 5595.8 15347 -9751.2 -9751.2 11.066 11.062 5.0539 82301 2024-05-09 00:42:27,544 INFO [main.py:798]
{rank 0/64} MD step = 224500 step time: 00:00:00.401100 Performance: 35.397 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 00:42:34,896 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 138.49 5501.5 15179 -9677.4 -9677.4 11.07 11.065 5.0565 82362 2024-05-09 00:43:10,819 INFO [main.py:798]
{rank 0/64} MD step = 224600 step time: 00:00:00.396135 Performance: 35.398 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 00:43:17,812 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 139.24 5483.7 15261 -9777.6 -9777.6 11.074 11.069 5.0598 82373 2024-05-09 00:43:56,250 INFO [main.py:798]
{rank 0/64} MD step = 224700 step time: 00:00:00.373038 Performance: 35.400 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 00:44:04,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224700 44940 140.66 5687.3 15417 -9729.7 -9729.7 11.081 11.074 5.0614 82439 2024-05-09 00:44:43,270 INFO [main.py:798]
{rank 0/64} MD step = 224800 step time: 00:00:00.402544 Performance: 35.400 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 00:44:49,374 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 140.59 5587.5 15409 -9821.2 -9821.2 11.085 11.077 5.064 82462 2024-05-09 00:45:27,401 INFO [main.py:798]
{rank 0/64} MD step = 224900 step time: 00:00:00.403390 Performance: 35.402 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 00:45:34,415 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 141.21 5804.2 15477 -9672.9 -9672.9 11.089 11.083 5.0657 82519 2024-05-09 00:46:12,054 INFO [main.py:798]
{rank 0/64} MD step = 225000 step time: 00:00:00.396390 Performance: 35.403 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 00:46:18,816 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 140.92 5865.2 15445 -9580.2 -9580.2 11.093 11.088 5.0683 82568 2024-05-09 00:46:57,134 INFO [main.py:798]
{rank 0/64} MD step = 225100 step time: 00:00:00.365825 Performance: 35.404 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 00:47:03,010 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 139.5 5681.6 15289 -9607.4 -9607.4 11.097 11.093 5.0714 82610 2024-05-09 00:47:44,190 INFO [main.py:798]
{rank 0/64} MD step = 225200 step time: 00:00:00.427766 Performance: 35.405 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 00:47:51,242 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 139.2 5564.2 15257 -9692.4 -9692.4 11.102 11.098 5.0733 82634 2024-05-09 00:48:31,689 INFO [main.py:798]
{rank 0/64} MD step = 225300 step time: 00:00:00.377487 Performance: 35.405 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 00:48:38,286 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 137.01 5447.2 15017 -9569.3 -9569.3 11.107 11.103 5.0749 82674 2024-05-09 00:49:17,774 INFO [main.py:798]
{rank 0/64} MD step = 225400 step time: 00:00:00.362016 Performance: 35.406 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 00:49:23,422 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 139.29 5564.4 15266 -9701.6 -9701.6 11.113 11.108 5.0775 82707 2024-05-09 00:50:03,346 INFO [main.py:798]
{rank 0/64} MD step = 225500 step time: 00:00:00.383918 Performance: 35.407 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 00:50:10,544 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 139.75 5714.7 15317 -9601.9 -9601.9 11.119 11.113 5.0791 82741 2024-05-09 00:50:49,188 INFO [main.py:798]
{rank 0/64} MD step = 225600 step time: 00:00:00.379824 Performance: 35.408 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 00:50:57,164 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 139.79 5669.6 15321 -9651.3 -9651.3 11.125 11.118 5.081 82781 2024-05-09 00:51:35,061 INFO [main.py:798]
{rank 0/64} MD step = 225700 step time: 00:00:00.401777 Performance: 35.409 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 00:51:42,867 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 139.85 5589.5 15328 -9738.2 -9738.2 11.131 11.123 5.0815 82806 2024-05-09 00:52:21,086 INFO [main.py:798]
{rank 0/64} MD step = 225800 step time: 00:00:00.370771 Performance: 35.410 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 00:52:28,580 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 139.35 5694 15273 -9578.6 -9578.6 11.136 11.128 5.0851 82863 2024-05-09 00:53:07,099 INFO [main.py:798]
{rank 0/64} MD step = 225900 step time: 00:00:00.397779 Performance: 35.411 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 00:53:13,144 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 140.54 5713.6 15403 -9689.3 -9689.3 11.138 11.134 5.0894 82838 2024-05-09 00:53:52,514 INFO [main.py:798]
{rank 0/64} MD step = 226000 step time: 00:00:00.398639 Performance: 35.412 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 00:53:58,076 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 138.73 5567.6 15205 -9637.2 -9637.2 11.142 11.139 5.0907 82892 2024-05-09 00:54:36,092 INFO [main.py:798]
{rank 0/64} MD step = 226100 step time: 00:00:00.365904 Performance: 35.414 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 00:54:42,274 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 140 5660.5 15344 -9683.8 -9683.8 11.147 11.142 5.0932 82951 2024-05-09 00:55:20,536 INFO [main.py:798]
{rank 0/64} MD step = 226200 step time: 00:00:00.381612 Performance: 35.415 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 00:55:26,537 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 139.47 5671.9 15286 -9614.6 -9614.6 11.152 11.146 5.0946 82998 2024-05-09 00:56:05,216 INFO [main.py:798]
{rank 0/64} MD step = 226300 step time: 00:00:00.366600 Performance: 35.416 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-09 00:56:11,441 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 139.35 5380.9 15272 -9891.5 -9891.5 11.157 11.152 5.0972 83028 2024-05-09 00:56:51,607 INFO [main.py:798]
{rank 0/64} MD step = 226400 step time: 00:00:00.382271 Performance: 35.417 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-09 00:56:56,750 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 139.5 5455.4 15290 -9834.2 -9834.2 11.163 11.158 5.0992 83054 2024-05-09 00:57:37,639 INFO [main.py:798]
{rank 0/64} MD step = 226500 step time: 00:00:00.368943 Performance: 35.418 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-09 00:57:43,476 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 139.37 5471.1 15275 -9804.2 -9804.2 11.168 11.164 5.103 83086 2024-05-09 00:58:21,939 INFO [main.py:798]
{rank 0/64} MD step = 226600 step time: 00:00:00.403979 Performance: 35.419 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-09 00:58:25,949 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 140.55 5690.7 15404 -9713.8 -9713.8 11.173 11.169 5.1059 83113 2024-05-09 00:59:05,593 INFO [main.py:798]
{rank 0/64} MD step = 226700 step time: 00:00:00.360145 Performance: 35.421 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-09 00:59:11,658 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 142.23 5847.3 15589 -9741.8 -9741.8 11.177 11.174 5.1084 83200 2024-05-09 00:59:50,607 INFO [main.py:798]
{rank 0/64} MD step = 226800 step time: 00:00:00.393876 Performance: 35.422 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-09 00:59:56,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226800 45360 139.89 5621.6 15332 -9710.6 -9710.6 11.182 11.179 5.112 83186 2024-05-09 01:00:33,131 INFO [main.py:798]
{rank 0/64} MD step = 226900 step time: 00:00:00.369157 Performance: 35.424 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-09 01:00:39,110 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 141.08 5932.3 15463 -9530.5 -9530.5 11.188 11.184 5.1148 83258 2024-05-09 01:01:20,404 INFO [main.py:798]
{rank 0/64} MD step = 227000 step time: 00:00:00.375716 Performance: 35.425 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-09 01:01:27,189 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 141.84 5869.2 15546 -9676.6 -9676.6 11.194 11.19 5.1171 83318 2024-05-09 01:02:05,051 INFO [main.py:798]
{rank 0/64} MD step = 227100 step time: 00:00:00.356593 Performance: 35.426 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-09 01:02:11,323 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 139.33 5587.1 15270 -9683.2 -9683.2 11.198 11.197 5.1179 83340 2024-05-09 01:02:50,765 INFO [main.py:798]
{rank 0/64} MD step = 227200 step time: 00:00:00.391420 Performance: 35.427 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-09 01:02:56,815 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 140.08 5611.6 15353 -9741.2 -9741.2 11.205 11.203 5.1201 83366 2024-05-09 01:03:37,222 INFO [main.py:798]
{rank 0/64} MD step = 227300 step time: 00:00:00.367376 Performance: 35.428 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-09 01:03:43,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227300 45460 141.31 5895.9 15487 -9591.6 -9591.6 11.21 11.209 5.1205 83422 2024-05-09 01:04:22,731 INFO [main.py:798]
{rank 0/64} MD step = 227400 step time: 00:00:00.420065 Performance: 35.429 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-09 01:04:28,799 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 140.62 5735 15412 -9677.4 -9677.4 11.214 11.214 5.1237 83442 2024-05-09 01:05:08,057 INFO [main.py:798]
{rank 0/64} MD step = 227500 step time: 00:00:00.417609 Performance: 35.430 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-09 01:05:14,200 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 138.97 5509.4 15231 -9721.5 -9721.5 11.22 11.219 5.1268 83483 2024-05-09 01:05:53,496 INFO [main.py:798]
{rank 0/64} MD step = 227600 step time: 00:00:00.368765 Performance: 35.431 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-09 01:05:58,815 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 139.6 5761.6 15300 -9538.5 -9538.5 11.226 11.225 5.1306 83524 2024-05-09 01:06:37,681 INFO [main.py:798]
{rank 0/64} MD step = 227700 step time: 00:00:00.342658 Performance: 35.432 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-09 01:06:43,335 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 137.52 5290.9 15073 -9781.8 -9781.8 11.23 11.229 5.1322 83526 2024-05-09 01:07:21,379 INFO [main.py:798]
{rank 0/64} MD step = 227800 step time: 00:00:00.376172 Performance: 35.434 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 01:07:27,068 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 139.88 5726.3 15331 -9604.5 -9604.5 11.234 11.234 5.1326 83600 2024-05-09 01:08:04,705 INFO [main.py:798]
{rank 0/64} MD step = 227900 step time: 00:00:00.383001 Performance: 35.436 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 01:08:12,544 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 139.03 5679.8 15238 -9558 -9558 11.239 11.24 5.1343 83631 2024-05-09 01:08:51,301 INFO [main.py:798]
{rank 0/64} MD step = 228000 step time: 00:00:00.395708 Performance: 35.436 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 01:08:58,585 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 138.04 5477.6 15129 -9651.4 -9651.4 11.244 11.244 5.1382 83675 2024-05-09 01:09:38,262 INFO [main.py:798]
{rank 0/64} MD step = 228100 step time: 00:00:00.386931 Performance: 35.437 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 01:09:44,114 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 142.09 5832.9 15573 -9740.1 -9740.1 11.252 11.247 5.1407 83728 2024-05-09 01:10:22,696 INFO [main.py:798]
{rank 0/64} MD step = 228200 step time: 00:00:00.379699 Performance: 35.438 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 01:10:28,744 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 139.55 5499.3 15295 -9795.8 -9795.8 11.257 11.251 5.1441 83727 2024-05-09 01:11:06,546 INFO [main.py:798]
{rank 0/64} MD step = 228300 step time: 00:00:00.369915 Performance: 35.440 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 01:11:12,202 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 140.98 5749.2 15452 -9702.4 -9702.4 11.261 11.258 5.1452 83773 2024-05-09 01:11:51,283 INFO [main.py:798]
{rank 0/64} MD step = 228400 step time: 00:00:00.396634 Performance: 35.441 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 01:11:56,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228400 45680 141.18 5777.8 15473 -9695.5 -9695.5 11.264 11.261 5.147 83842 2024-05-09 01:12:35,436 INFO [main.py:798]
{rank 0/64} MD step = 228500 step time: 00:00:00.400669 Performance: 35.443 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 01:13:22,879 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 140.2 5648.7 15367 -9717.8 -9717.8 11.269 11.265 5.1482 83875 2024-05-09 01:14:03,069 INFO [main.py:798]
{rank 0/64} MD step = 228600 step time: 00:00:00.374345 Performance: 35.430 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-09 01:14:20,930 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 139.86 5649.7 15329 -9679.5 -9679.5 11.275 11.27 5.1516 83906 2024-05-09 01:15:27,225 INFO [main.py:798]
{rank 0/64} MD step = 228700 step time: 00:00:00.361113 Performance: 35.419 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-09 01:16:36,335 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 140.38 5524.3 15385 -9861.2 -9861.2 11.282 11.275 5.1525 83919 2024-05-09 01:17:21,937 INFO [main.py:798]
{rank 0/64} MD step = 228800 step time: 00:00:00.372438 Performance: 35.398 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 01:18:25,467 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 140.63 5791.9 15414 -9621.7 -9621.7 11.289 11.28 5.1543 83961 2024-05-09 01:19:05,279 INFO [main.py:798]
{rank 0/64} MD step = 228900 step time: 00:00:00.380187 Performance: 35.381 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 01:20:10,247 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 139.7 5559.1 15311 -9752 -9752 11.296 11.285 5.1541 83982 2024-05-09 01:21:08,676 INFO [main.py:798]
{rank 0/64} MD step = 229000 step time: 00:00:00.372567 Performance: 35.357 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 01:22:46,051 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 139.96 5588.2 15339 -9751.2 -9751.2 11.302 11.29 5.1568 84048 2024-05-09 01:23:27,599 INFO [main.py:798]
{rank 0/64} MD step = 229100 step time: 00:00:00.383807 Performance: 35.329 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 01:23:49,082 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 140.06 5594.9 15351 -9755.9 -9755.9 11.308 11.296 5.1592 84066 2024-05-09 01:24:33,268 INFO [main.py:798]
{rank 0/64} MD step = 229200 step time: 00:00:00.376042 Performance: 35.324 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 01:25:02,356 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 140.8 5833.6 15432 -9598.1 -9598.1 11.313 11.3 5.1622 84079 2024-05-09 01:25:47,373 INFO [main.py:798]
{rank 0/64} MD step = 229300 step time: 00:00:00.349898 Performance: 35.316 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 01:27:15,138 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 141.64 5836 15524 -9688.3 -9688.3 11.319 11.306 5.1639 84112 2024-05-09 01:27:53,226 INFO [main.py:798]
{rank 0/64} MD step = 229400 step time: 00:00:00.383488 Performance: 35.292 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 01:30:11,984 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 138.98 5474.9 15233 -9757.6 -9757.6 11.322 11.311 5.1664 84165 2024-05-09 01:30:52,540 INFO [main.py:798]
{rank 0/64} MD step = 229500 step time: 00:00:00.350195 Performance: 35.251 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 01:32:02,766 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 139.88 5616.8 15331 -9714 -9714 11.328 11.316 5.167 84219 2024-05-09 01:32:37,634 INFO [main.py:798]
{rank 0/64} MD step = 229600 step time: 00:00:00.349472 Performance: 35.233 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 01:33:36,860 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 138.6 5470.1 15191 -9720.6 -9720.6 11.332 11.32 5.1705 84249 2024-05-09 01:34:18,232 INFO [main.py:798]
{rank 0/64} MD step = 229700 step time: 00:00:00.349604 Performance: 35.217 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-09 01:34:50,943 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 141.17 5818.4 15473 -9654.4 -9654.4 11.335 11.325 5.176 84323 2024-05-09 01:35:26,289 INFO [main.py:798]
{rank 0/64} MD step = 229800 step time: 00:00:00.348996 Performance: 35.211 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-09 01:36:16,817 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 138.39 5529.5 15168 -9638.5 -9638.5 11.342 11.33 5.1783 84338 2024-05-09 01:36:52,774 INFO [main.py:798]
{rank 0/64} MD step = 229900 step time: 00:00:00.361618 Performance: 35.199 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 01:37:21,304 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 140.53 5701.3 15403 -9701.3 -9701.3 11.348 11.333 5.1811 84371 2024-05-09 01:37:58,481 INFO [main.py:798]
{rank 0/64} MD step = 230000 step time: 00:00:00.351747 Performance: 35.194 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 01:39:01,184 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 141.26 5692.8 15482 -9789.7 -9789.7 11.353 11.338 5.1814 84408 2024-05-09 01:39:39,647 INFO [main.py:798]
{rank 0/64} MD step = 230100 step time: 00:00:00.393665 Performance: 35.178 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 01:40:54,014 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 138.79 5440 15211 -9771.5 -9771.5 11.358 11.345 5.1823 84415 2024-05-09 01:41:30,897 INFO [main.py:798]
{rank 0/64} MD step = 230200 step time: 00:00:00.384102 Performance: 35.159 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 01:42:19,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230200 46040 141.27 5881.2 15484 -9602.4 -9602.4 11.364 11.347 5.186 84468 2024-05-09 01:43:01,601 INFO [main.py:798]
{rank 0/64} MD step = 230300 step time: 00:00:00.337763 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 01:43:53,554 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 138.03 5300.4 15129 -9828.2 -9828.2 11.369 11.352 5.1889 84443 2024-05-09 01:44:34,931 INFO [main.py:798]
{rank 0/64} MD step = 230400 step time: 00:00:00.371843 Performance: 35.132 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 01:44:43,318 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 138.95 5617.1 15229 -9612.4 -9612.4 11.375 11.357 5.1895 84522 2024-05-09 01:45:20,778 INFO [main.py:798]
{rank 0/64} MD step = 230500 step time: 00:00:00.390199 Performance: 35.133 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 01:46:06,374 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 139.42 5610.8 15280 -9669.5 -9669.5 11.381 11.36 5.1918 84541 2024-05-09 01:46:43,806 INFO [main.py:798]
{rank 0/64} MD step = 230600 step time: 00:00:00.328279 Performance: 35.123 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 01:46:50,801 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 139.96 5634.7 15340 -9704.8 -9704.8 11.387 11.365 5.194 84549 2024-05-09 01:47:29,511 INFO [main.py:798]
{rank 0/64} MD step = 230700 step time: 00:00:00.461156 Performance: 35.124 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 01:47:37,337 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 138.61 5547.5 15192 -9644 -9644 11.392 11.372 5.1971 84585 2024-05-09 01:48:16,793 INFO [main.py:798]
{rank 0/64} MD step = 230800 step time: 00:00:00.400018 Performance: 35.124 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 01:48:23,110 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 141.73 5820 15534 -9713.7 -9713.7 11.396 11.377 5.1996 84654 2024-05-09 01:49:01,873 INFO [main.py:798]
{rank 0/64} MD step = 230900 step time: 00:00:00.374770 Performance: 35.126 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 01:49:08,132 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 141.53 5818.9 15512 -9693.1 -9693.1 11.399 11.381 5.2003 84664 2024-05-09 01:49:47,731 INFO [main.py:798]
{rank 0/64} MD step = 231000 step time: 00:00:00.370152 Performance: 35.127 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 01:49:54,541 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 138.02 5420.2 15127 -9706.8 -9706.8 11.405 11.384 5.2027 84724 2024-05-09 01:50:37,378 INFO [main.py:798]
{rank 0/64} MD step = 231100 step time: 00:00:00.407970 Performance: 35.126 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 01:50:43,325 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 138.84 5507.5 15217 -9709.9 -9709.9 11.409 11.389 5.2065 84732 2024-05-09 01:51:21,801 INFO [main.py:798]
{rank 0/64} MD step = 231200 step time: 00:00:00.390081 Performance: 35.128 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 01:51:26,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231200 46240 139.69 5628.2 15310 -9682.1 -9682.1 11.416 11.395 5.2077 84772 2024-05-09 01:52:04,262 INFO [main.py:798]
{rank 0/64} MD step = 231300 step time: 00:00:00.344129 Performance: 35.130 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 01:52:11,709 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 139.74 5592.4 15316 -9723.5 -9723.5 11.422 11.401 5.2093 84784 2024-05-09 01:52:52,532 INFO [main.py:798]
{rank 0/64} MD step = 231400 step time: 00:00:00.339554 Performance: 35.130 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 01:52:59,541 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 140.43 5679.3 15391 -9712.1 -9712.1 11.427 11.407 5.21 84829 2024-05-09 01:53:38,485 INFO [main.py:798]
{rank 0/64} MD step = 231500 step time: 00:00:00.332275 Performance: 35.131 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 01:53:43,037 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 140.97 5680.9 15451 -9769.7 -9769.7 11.43 11.411 5.2122 84885 2024-05-09 01:54:22,452 INFO [main.py:798]
{rank 0/64} MD step = 231600 step time: 00:00:00.339266 Performance: 35.133 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 01:54:27,874 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 139.55 5666.2 15295 -9628.6 -9628.6 11.435 11.416 5.2147 84925 2024-05-09 01:55:05,946 INFO [main.py:798]
{rank 0/64} MD step = 231700 step time: 00:00:00.345502 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 01:55:11,310 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 139.93 5651.5 15336 -9684.5 -9684.5 11.441 11.419 5.2161 84945 2024-05-09 01:55:52,589 INFO [main.py:798]
{rank 0/64} MD step = 231800 step time: 00:00:00.347779 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 01:56:06,010 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 139.92 5558.2 15335 -9776.8 -9776.8 11.446 11.423 5.2175 85004 2024-05-09 01:56:44,642 INFO [main.py:798]
{rank 0/64} MD step = 231900 step time: 00:00:00.373548 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 01:56:52,084 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 139.73 5639.1 15315 -9675.4 -9675.4 11.45 11.429 5.2193 85026 2024-05-09 01:57:32,289 INFO [main.py:798]
{rank 0/64} MD step = 232000 step time: 00:00:00.390646 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 01:57:41,023 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 140.38 5821.5 15386 -9564.1 -9564.1 11.454 11.433 5.2195 85076 2024-05-09 01:58:18,792 INFO [main.py:798]
{rank 0/64} MD step = 232100 step time: 00:00:00.397549 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 01:58:29,893 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 140.56 5749.7 15405 -9655.6 -9655.6 11.461 11.439 5.2215 85085 2024-05-09 01:59:09,614 INFO [main.py:798]
{rank 0/64} MD step = 232200 step time: 00:00:00.404396 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 01:59:16,950 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 140.17 5682.8 15363 -9680.4 -9680.4 11.465 11.445 5.2231 85108 2024-05-09 01:59:55,527 INFO [main.py:798]
{rank 0/64} MD step = 232300 step time: 00:00:00.413839 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 02:00:02,014 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 137.8 5347.8 15103 -9755.6 -9755.6 11.472 11.45 5.2233 85145 2024-05-09 02:00:42,155 INFO [main.py:798]
{rank 0/64} MD step = 232400 step time: 00:00:00.417361 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 02:00:48,559 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 140.73 5693.5 15425 -9731.2 -9731.2 11.478 11.454 5.2249 85201 2024-05-09 02:01:28,576 INFO [main.py:798]
{rank 0/64} MD step = 232500 step time: 00:00:00.451886 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 02:01:33,859 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 141.08 5758.7 15463 -9704 -9704 11.482 11.458 5.2276 85222 2024-05-09 02:02:15,354 INFO [main.py:798]
{rank 0/64} MD step = 232600 step time: 00:00:00.411302 Performance: 35.139 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 02:02:23,286 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 140.53 5654.1 15402 -9747.7 -9747.7 11.488 11.461 5.2299 85233 2024-05-09 02:03:00,510 INFO [main.py:798]
{rank 0/64} MD step = 232700 step time: 00:00:00.384441 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:03:24,743 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 140.56 5823.7 15406 -9582.3 -9582.3 11.494 11.467 5.2338 85267 2024-05-09 02:04:06,788 INFO [main.py:798]
{rank 0/64} MD step = 232800 step time: 00:00:00.385812 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 02:04:14,746 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 139.9 5654.4 15333 -9678.5 -9678.5 11.499 11.471 5.2356 85294 2024-05-09 02:04:54,477 INFO [main.py:798]
{rank 0/64} MD step = 232900 step time: 00:00:00.416278 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 02:05:02,595 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 137.1 5332.4 15027 -9694.3 -9694.3 11.504 11.474 5.2362 85328 2024-05-09 02:05:40,278 INFO [main.py:798]
{rank 0/64} MD step = 233000 step time: 00:00:00.400881 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 02:05:55,144 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 140.29 5740.3 15375 -9635.1 -9635.1 11.508 11.48 5.2396 85364 2024-05-09 02:06:32,636 INFO [main.py:798]
{rank 0/64} MD step = 233100 step time: 00:00:00.377194 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 02:06:44,653 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 140.17 5793.8 15363 -9569 -9569 11.512 11.485 5.2418 85421 2024-05-09 02:07:23,599 INFO [main.py:798]
{rank 0/64} MD step = 233200 step time: 00:00:00.376162 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 02:07:30,885 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 139.14 5553.1 15250 -9696.6 -9696.6 11.518 11.49 5.2452 85417 2024-05-09 02:08:09,027 INFO [main.py:798]
{rank 0/64} MD step = 233300 step time: 00:00:00.331935 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 02:08:21,733 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 141 5766.3 15454 -9688 -9688 11.523 11.496 5.2481 85451 2024-05-09 02:09:01,289 INFO [main.py:798]
{rank 0/64} MD step = 233400 step time: 00:00:00.409281 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 02:09:08,065 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 141.2 5777.6 15476 -9698.4 -9698.4 11.525 11.501 5.2504 85509 2024-05-09 02:09:47,156 INFO [main.py:798]
{rank 0/64} MD step = 233500 step time: 00:00:00.352105 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 02:09:55,913 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 139.67 5610.5 15308 -9698 -9698 11.529 11.505 5.2509 85542 2024-05-09 02:10:34,084 INFO [main.py:798]
{rank 0/64} MD step = 233600 step time: 00:00:00.358490 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 02:10:39,824 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 141.06 5752.5 15460 -9707.5 -9707.5 11.535 11.51 5.2538 85559 2024-05-09 02:11:17,051 INFO [main.py:798]
{rank 0/64} MD step = 233700 step time: 00:00:00.413482 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 02:11:27,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233700 46740 139.96 5680.5 15340 -9659.7 -9659.7 11.539 11.516 5.2537 85608 2024-05-09 02:12:05,661 INFO [main.py:798]
{rank 0/64} MD step = 233800 step time: 00:00:00.388481 Performance: 35.139 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 02:12:10,719 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 140.21 5679.8 15367 -9687.1 -9687.1 11.543 11.521 5.2566 85648 2024-05-09 02:12:59,189 INFO [main.py:798]
{rank 0/64} MD step = 233900 step time: 00:00:00.410594 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 02:13:05,937 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 139.51 5593.9 15291 -9697.1 -9697.1 11.548 11.526 5.2598 85662 2024-05-09 02:13:44,452 INFO [main.py:798]
{rank 0/64} MD step = 234000 step time: 00:00:00.380608 Performance: 35.139 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 02:13:51,976 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 139.9 5600.6 15333 -9732.3 -9732.3 11.553 11.533 5.2626 85717 2024-05-09 02:14:30,535 INFO [main.py:798]
{rank 0/64} MD step = 234100 step time: 00:00:00.397844 Performance: 35.139 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:14:41,501 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 139.75 5607.8 15317 -9709.2 -9709.2 11.558 11.538 5.2672 85742 2024-05-09 02:15:20,183 INFO [main.py:798]
{rank 0/64} MD step = 234200 step time: 00:00:00.407007 Performance: 35.139 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:15:27,685 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 140.64 5781 15415 -9633.8 -9633.8 11.562 11.542 5.2693 85790 2024-05-09 02:16:05,347 INFO [main.py:798]
{rank 0/64} MD step = 234300 step time: 00:00:00.395964 Performance: 35.141 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:16:10,553 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 141.21 5919.9 15476 -9556.4 -9556.4 11.565 11.546 5.2712 85858 2024-05-09 02:16:51,290 INFO [main.py:798]
{rank 0/64} MD step = 234400 step time: 00:00:00.430962 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:17:00,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234400 46880 139.16 5536.9 15252 -9715.2 -9715.2 11.571 11.553 5.2734 85882 2024-05-09 02:17:39,307 INFO [main.py:798]
{rank 0/64} MD step = 234500 step time: 00:00:00.378060 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:17:45,982 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 140.88 5707.6 15440 -9732.8 -9732.8 11.577 11.558 5.2759 85904 2024-05-09 02:18:24,545 INFO [main.py:798]
{rank 0/64} MD step = 234600 step time: 00:00:00.396006 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:18:31,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234600 46920 140.67 5681.8 15417 -9735.5 -9735.5 11.582 11.564 5.2787 85963 2024-05-09 02:19:09,646 INFO [main.py:798]
{rank 0/64} MD step = 234700 step time: 00:00:00.366335 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:19:18,490 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 139.82 5578.7 15324 -9745.7 -9745.7 11.587 11.568 5.2811 85997 2024-05-09 02:19:57,207 INFO [main.py:798]
{rank 0/64} MD step = 234800 step time: 00:00:00.390147 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:20:03,025 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 138.67 5587.1 15199 -9611.9 -9611.9 11.592 11.574 5.2841 86025 2024-05-09 02:20:41,149 INFO [main.py:798]
{rank 0/64} MD step = 234900 step time: 00:00:00.398662 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:20:47,267 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 139.82 5770.4 15325 -9554.3 -9554.3 11.597 11.578 5.2856 86071 2024-05-09 02:21:26,340 INFO [main.py:798]
{rank 0/64} MD step = 235000 step time: 00:00:00.376530 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:21:33,295 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 139.32 5640.9 15269 -9628.3 -9628.3 11.601 11.583 5.2863 86109 2024-05-09 02:22:13,459 INFO [main.py:798]
{rank 0/64} MD step = 235100 step time: 00:00:00.382270 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:22:19,803 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 141.83 5906.5 15544 -9637.8 -9637.8 11.608 11.589 5.288 86155 2024-05-09 02:22:57,683 INFO [main.py:798]
{rank 0/64} MD step = 235200 step time: 00:00:00.375848 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:23:14,463 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 139.99 5643.9 15343 -9698.7 -9698.7 11.614 11.595 5.2895 86176 2024-05-09 02:23:56,571 INFO [main.py:798]
{rank 0/64} MD step = 235300 step time: 00:00:00.426369 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:24:17,160 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 140.15 5614.1 15360 -9746.2 -9746.2 11.62 11.599 5.2918 86185 2024-05-09 02:24:55,880 INFO [main.py:798]
{rank 0/64} MD step = 235400 step time: 00:00:00.377977 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:25:04,528 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 139.2 5613 15256 -9643.2 -9643.2 11.624 11.605 5.2953 86229 2024-05-09 02:25:43,601 INFO [main.py:798]
{rank 0/64} MD step = 235500 step time: 00:00:00.389240 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:25:51,145 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 141.67 5899.2 15528 -9628.6 -9628.6 11.63 11.61 5.2967 86261 2024-05-09 02:26:29,317 INFO [main.py:798]
{rank 0/64} MD step = 235600 step time: 00:00:00.365183 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:26:35,368 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 142.29 5862.5 15595 -9732.7 -9732.7 11.634 11.615 5.298 86245 2024-05-09 02:27:14,508 INFO [main.py:798]
{rank 0/64} MD step = 235700 step time: 00:00:00.383385 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:27:18,871 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 137.39 5298.8 15058 -9758.9 -9758.9 11.639 11.62 5.3015 86307 2024-05-09 02:27:58,611 INFO [main.py:798]
{rank 0/64} MD step = 235800 step time: 00:00:00.372118 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:28:06,708 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 138.92 5454.1 15225 -9771.3 -9771.3 11.645 11.624 5.3062 86334 2024-05-09 02:28:43,974 INFO [main.py:798]
{rank 0/64} MD step = 235900 step time: 00:00:00.356518 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:28:55,038 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 139.64 5671.7 15304 -9632.8 -9632.8 11.65 11.628 5.3093 86383 2024-05-09 02:29:33,802 INFO [main.py:798]
{rank 0/64} MD step = 236000 step time: 00:00:00.368879 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:29:53,218 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 139.51 5577.5 15290 -9713 -9713 11.655 11.634 5.3114 86417 2024-05-09 02:30:30,928 INFO [main.py:798]
{rank 0/64} MD step = 236100 step time: 00:00:00.394066 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:30:37,485 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 140.26 5611.2 15373 -9761.5 -9761.5 11.657 11.64 5.3111 86470 2024-05-09 02:31:16,834 INFO [main.py:798]
{rank 0/64} MD step = 236200 step time: 00:00:00.389574 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:31:24,558 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 138.18 5419.6 15144 -9724.7 -9724.7 11.664 11.643 5.3114 86513 2024-05-09 02:32:02,224 INFO [main.py:798]
{rank 0/64} MD step = 236300 step time: 00:00:00.365278 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:32:08,912 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 138.46 5351.7 15175 -9823.6 -9823.6 11.669 11.651 5.313 86546 2024-05-09 02:32:46,709 INFO [main.py:798]
{rank 0/64} MD step = 236400 step time: 00:00:00.393856 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:32:57,014 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 137.81 5445.1 15104 -9659.4 -9659.4 11.674 11.656 5.316 86576 2024-05-09 02:33:35,595 INFO [main.py:798]
{rank 0/64} MD step = 236500 step time: 00:00:00.438407 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:33:42,449 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236500 47300 139.79 5589.1 15321 -9731.6 -9731.6 11.68 11.662 5.3185 86612 2024-05-09 02:34:21,197 INFO [main.py:798]
{rank 0/64} MD step = 236600 step time: 00:00:00.379746 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:34:38,837 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 140.53 5677.2 15402 -9724.9 -9724.9 11.686 11.667 5.3198 86664 2024-05-09 02:35:17,209 INFO [main.py:798]
{rank 0/64} MD step = 236700 step time: 00:00:00.367213 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:35:22,919 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 138.03 5469 15128 -9659.3 -9659.3 11.69 11.674 5.3223 86670 2024-05-09 02:36:00,904 INFO [main.py:798]
{rank 0/64} MD step = 236800 step time: 00:00:00.381697 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:36:08,265 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 140.73 5604.1 15424 -9819.6 -9819.6 11.695 11.676 5.3235 86714 2024-05-09 02:36:46,666 INFO [main.py:798]
{rank 0/64} MD step = 236900 step time: 00:00:00.385345 Performance: 35.152 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:36:54,021 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 140.16 5648.7 15361 -9712.7 -9712.7 11.7 11.68 5.3265 86736 2024-05-09 02:37:31,380 INFO [main.py:798]
{rank 0/64} MD step = 237000 step time: 00:00:00.351124 Performance: 35.153 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:37:38,252 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 139.74 5471.6 15315 -9843.9 -9843.9 11.704 11.686 5.3299 86749 2024-05-09 02:38:16,839 INFO [main.py:798]
{rank 0/64} MD step = 237100 step time: 00:00:00.412484 Performance: 35.154 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:38:23,959 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 140.14 5708.4 15360 -9651.6 -9651.6 11.708 11.692 5.3313 86809 2024-05-09 02:39:03,840 INFO [main.py:798]
{rank 0/64} MD step = 237200 step time: 00:00:00.439085 Performance: 35.155 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 02:39:10,236 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 141.8 5883 15541 -9658.4 -9658.4 11.713 11.695 5.3323 86843 2024-05-09 02:39:46,283 INFO [main.py:798]
{rank 0/64} MD step = 237300 step time: 00:00:00.370383 Performance: 35.157 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 02:39:54,406 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 138.97 5601.8 15231 -9629.2 -9629.2 11.717 11.7 5.3348 86878 2024-05-09 02:40:33,561 INFO [main.py:798]
{rank 0/64} MD step = 237400 step time: 00:00:00.378674 Performance: 35.157 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 02:40:40,149 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 139.14 5649.8 15250 -9600 -9600 11.722 11.705 5.3369 86908 2024-05-09 02:41:17,960 INFO [main.py:798]
{rank 0/64} MD step = 237500 step time: 00:00:00.389698 Performance: 35.159 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 02:41:24,126 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 141.3 5780.4 15486 -9705.8 -9705.8 11.727 11.709 5.3406 86927 2024-05-09 02:42:02,775 INFO [main.py:798]
{rank 0/64} MD step = 237600 step time: 00:00:00.399867 Performance: 35.160 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 02:42:11,586 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 141.43 5651.6 15501 -9849 -9849 11.732 11.716 5.3433 86963 2024-05-09 02:42:49,981 INFO [main.py:798]
{rank 0/64} MD step = 237700 step time: 00:00:00.379676 Performance: 35.161 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 02:43:12,129 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 140.49 5820.1 15397 -9577.3 -9577.3 11.736 11.72 5.3478 87024 2024-05-09 02:43:48,719 INFO [main.py:798]
{rank 0/64} MD step = 237800 step time: 00:00:00.374082 Performance: 35.158 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 02:43:53,438 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 139.23 5635.6 15260 -9624.5 -9624.5 11.74 11.726 5.3503 87063 2024-05-09 02:44:33,264 INFO [main.py:798]
{rank 0/64} MD step = 237900 step time: 00:00:00.374537 Performance: 35.159 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 02:44:40,912 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 138.77 5469.1 15210 -9740.7 -9740.7 11.744 11.73 5.3537 87072 2024-05-09 02:45:20,382 INFO [main.py:798]
{rank 0/64} MD step = 238000 step time: 00:00:00.384613 Performance: 35.160 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 02:45:30,229 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 139.9 5628 15333 -9704.8 -9704.8 11.749 11.736 5.358 87127 2024-05-09 02:46:08,934 INFO [main.py:798]
{rank 0/64} MD step = 238100 step time: 00:00:00.396029 Performance: 35.160 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 02:46:15,538 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 140.75 5665.5 15426 -9760.9 -9760.9 11.753 11.74 5.3598 87149 2024-05-09 02:46:55,672 INFO [main.py:798]
{rank 0/64} MD step = 238200 step time: 00:00:00.415182 Performance: 35.161 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 02:47:00,613 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 141.81 5802.1 15543 -9740.7 -9740.7 11.758 11.744 5.3632 87166 2024-05-09 02:47:40,863 INFO [main.py:798]
{rank 0/64} MD step = 238300 step time: 00:00:00.411666 Performance: 35.162 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 02:47:48,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238300 47660 140.18 5685.7 15364 -9678.2 -9678.2 11.762 11.748 5.3652 87234 2024-05-09 02:48:25,852 INFO [main.py:798]
{rank 0/64} MD step = 238400 step time: 00:00:00.367304 Performance: 35.163 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 02:48:32,271 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 142.28 5971.3 15594 -9622.4 -9622.4 11.767 11.754 5.3681 87296 2024-05-09 02:49:12,774 INFO [main.py:798]
{rank 0/64} MD step = 238500 step time: 00:00:00.388214 Performance: 35.164 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 02:49:19,870 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 140.42 5660.4 15390 -9730.1 -9730.1 11.772 11.759 5.3707 87350 2024-05-09 02:49:59,025 INFO [main.py:798]
{rank 0/64} MD step = 238600 step time: 00:00:00.434851 Performance: 35.165 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 02:50:04,808 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 140.71 5664.9 15422 -9756.8 -9756.8 11.777 11.765 5.3719 87351 2024-05-09 02:50:43,085 INFO [main.py:798]
{rank 0/64} MD step = 238700 step time: 00:00:00.375050 Performance: 35.166 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 02:50:51,645 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238700 47740 140.7 5783.3 15421 -9638 -9638 11.781 11.769 5.3749 87432 2024-05-09 02:51:30,448 INFO [main.py:798]
{rank 0/64} MD step = 238800 step time: 00:00:00.383100 Performance: 35.167 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 02:51:38,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238800 47760 138.99 5462.3 15234 -9771.4 -9771.4 11.784 11.774 5.3782 87431 2024-05-09 02:52:17,268 INFO [main.py:798]
{rank 0/64} MD step = 238900 step time: 00:00:00.358946 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 02:52:23,788 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 138.52 5568.9 15181 -9612.5 -9612.5 11.789 11.778 5.3805 87484 2024-05-09 02:53:01,828 INFO [main.py:798]
{rank 0/64} MD step = 239000 step time: 00:00:00.388568 Performance: 35.169 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 02:53:08,949 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 143.86 6231.2 15768 -9536.4 -9536.4 11.792 11.784 5.381 87518 2024-05-09 02:53:47,162 INFO [main.py:798]
{rank 0/64} MD step = 239100 step time: 00:00:00.382839 Performance: 35.170 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 02:53:56,014 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 138.82 5527.7 15214 -9686.6 -9686.6 11.796 11.788 5.3856 87550 2024-05-09 02:54:38,992 INFO [main.py:798]
{rank 0/64} MD step = 239200 step time: 00:00:00.407754 Performance: 35.169 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 02:54:44,969 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 141.01 5684.9 15455 -9770.1 -9770.1 11.8 11.792 5.3889 87564 2024-05-09 02:55:24,137 INFO [main.py:798]
{rank 0/64} MD step = 239300 step time: 00:00:00.394170 Performance: 35.170 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 02:55:32,345 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 139.72 5730.3 15314 -9583.7 -9583.7 11.805 11.796 5.3909 87611 2024-05-09 02:56:10,814 INFO [main.py:798]
{rank 0/64} MD step = 239400 step time: 00:00:00.406539 Performance: 35.171 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 02:56:18,021 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 139.27 5697.3 15264 -9566.6 -9566.6 11.81 11.801 5.3919 87658 2024-05-09 02:56:53,891 INFO [main.py:798]
{rank 0/64} MD step = 239500 step time: 00:00:00.448026 Performance: 35.173 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 02:56:58,701 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 140.25 5623.7 15372 -9748.1 -9748.1 11.818 11.808 5.3932 87667 2024-05-09 02:57:38,551 INFO [main.py:798]
{rank 0/64} MD step = 239600 step time: 00:00:00.413757 Performance: 35.174 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 02:57:45,764 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 140.82 5710.2 15434 -9723.7 -9723.7 11.823 11.813 5.3946 87727 2024-05-09 02:58:23,787 INFO [main.py:798]
{rank 0/64} MD step = 239700 step time: 00:00:00.393274 Performance: 35.175 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 02:58:28,721 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 138.78 5489.7 15211 -9721.2 -9721.2 11.826 11.816 5.3977 87758 2024-05-09 02:59:09,013 INFO [main.py:798]
{rank 0/64} MD step = 239800 step time: 00:00:00.429177 Performance: 35.177 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 02:59:15,270 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 139.2 5588.1 15256 -9668 -9668 11.829 11.82 5.4013 87793 2024-05-09 02:59:54,515 INFO [main.py:798]
{rank 0/64} MD step = 239900 step time: 00:00:00.382622 Performance: 35.178 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 02:59:59,735 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 139.49 5591.5 15288 -9696.5 -9696.5 11.834 11.826 5.4039 87824 2024-05-09 03:00:39,802 INFO [main.py:798]
{rank 0/64} MD step = 240000 step time: 00:00:00.383726 Performance: 35.179 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 03:00:46,131 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 141 5931 15454 -9522.5 -9522.5 11.84 11.831 5.4067 87846 2024-05-09 03:01:23,880 INFO [main.py:798]
{rank 0/64} MD step = 240100 step time: 00:00:00.375696 Performance: 35.180 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 03:01:35,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240100 48020 139.55 5534.5 15295 -9760.5 -9760.5 11.844 11.834 5.4085 87909 2024-05-09 03:02:14,224 INFO [main.py:798]
{rank 0/64} MD step = 240200 step time: 00:00:00.404849 Performance: 35.180 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 03:02:21,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240200 48040 140.53 5711.9 15402 -9690.3 -9690.3 11.847 11.839 5.4112 87939 2024-05-09 03:02:59,361 INFO [main.py:798]
{rank 0/64} MD step = 240300 step time: 00:00:00.386366 Performance: 35.181 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 03:03:06,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240300 48060 142.44 5835.5 15611 -9776 -9776 11.852 11.843 5.4131 87946 2024-05-09 03:03:44,404 INFO [main.py:798]
{rank 0/64} MD step = 240400 step time: 00:00:00.410197 Performance: 35.182 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 03:03:52,660 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 139.58 5551.9 15298 -9746.3 -9746.3 11.857 11.847 5.4133 87968 2024-05-09 03:04:35,681 INFO [main.py:798]
{rank 0/64} MD step = 240500 step time: 00:00:00.394396 Performance: 35.182 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 03:04:43,073 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 141.56 5827.3 15515 -9687.6 -9687.6 11.861 11.852 5.4158 88043 2024-05-09 03:05:19,484 INFO [main.py:798]
{rank 0/64} MD step = 240600 step time: 00:00:00.385786 Performance: 35.183 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 03:05:25,162 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 140.84 5723.4 15437 -9713.2 -9713.2 11.865 11.858 5.4182 88075 2024-05-09 03:06:03,449 INFO [main.py:798]
{rank 0/64} MD step = 240700 step time: 00:00:00.396147 Performance: 35.185 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 03:06:08,302 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 142.24 5853 15590 -9736.7 -9736.7 11.869 11.864 5.4206 88120 2024-05-09 03:06:48,225 INFO [main.py:798]
{rank 0/64} MD step = 240800 step time: 00:00:00.378749 Performance: 35.186 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 03:06:57,854 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 140.36 5648.5 15384 -9735.5 -9735.5 11.874 11.871 5.4229 88169 2024-05-09 03:07:36,177 INFO [main.py:798]
{rank 0/64} MD step = 240900 step time: 00:00:00.372668 Performance: 35.186 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 03:07:45,988 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 137.33 5259.5 15052 -9792.5 -9792.5 11.879 11.876 5.4244 88199 2024-05-09 03:08:26,765 INFO [main.py:798]
{rank 0/64} MD step = 241000 step time: 00:00:00.409665 Performance: 35.186 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 03:08:32,514 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 139.63 5552.5 15304 -9751.4 -9751.4 11.885 11.881 5.4268 88240 2024-05-09 03:09:10,863 INFO [main.py:798]
{rank 0/64} MD step = 241100 step time: 00:00:00.370346 Performance: 35.188 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 03:09:18,218 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 140.3 5665.1 15377 -9712.3 -9712.3 11.892 11.887 5.4288 88231 2024-05-09 03:09:57,329 INFO [main.py:798]
{rank 0/64} MD step = 241200 step time: 00:00:00.390945 Performance: 35.188 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 03:10:04,040 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 138.04 5417.8 15130 -9711.8 -9711.8 11.898 11.894 5.4304 88282 2024-05-09 03:10:41,885 INFO [main.py:798]
{rank 0/64} MD step = 241300 step time: 00:00:00.378851 Performance: 35.190 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 03:10:48,330 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 138.73 5526.6 15205 -9678.2 -9678.2 11.904 11.9 5.4322 88313 2024-05-09 03:11:28,177 INFO [main.py:798]
{rank 0/64} MD step = 241400 step time: 00:00:00.397647 Performance: 35.191 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 03:11:34,258 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 140.01 5577.2 15346 -9768.4 -9768.4 11.908 11.903 5.4352 88354 2024-05-09 03:12:13,318 INFO [main.py:798]
{rank 0/64} MD step = 241500 step time: 00:00:00.378959 Performance: 35.192 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 03:12:19,936 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 140.25 5714 15371 -9657.4 -9657.4 11.914 11.909 5.4359 88377 2024-05-09 03:12:58,382 INFO [main.py:798]
{rank 0/64} MD step = 241600 step time: 00:00:00.381397 Performance: 35.193 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 03:13:08,472 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 140.04 5733 15349 -9616 -9616 11.918 11.911 5.437 88422 2024-05-09 03:13:45,921 INFO [main.py:798]
{rank 0/64} MD step = 241700 step time: 00:00:00.393085 Performance: 35.193 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 03:13:55,388 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 139.72 5674.6 15313 -9638.7 -9638.7 11.923 11.916 5.4396 88427 2024-05-09 03:14:34,802 INFO [main.py:798]
{rank 0/64} MD step = 241800 step time: 00:00:00.383446 Performance: 35.193 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 03:14:40,194 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 140.04 5709.2 15349 -9639.7 -9639.7 11.928 11.922 5.4432 88458 2024-05-09 03:15:24,358 INFO [main.py:798]
{rank 0/64} MD step = 241900 step time: 00:00:00.379841 Performance: 35.193 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 03:15:31,071 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 140.86 5714.1 15439 -9724.5 -9724.5 11.932 11.927 5.4432 88491 2024-05-09 03:16:10,758 INFO [main.py:798]
{rank 0/64} MD step = 242000 step time: 00:00:00.382274 Performance: 35.194 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 03:16:17,445 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 140.7 5715.2 15421 -9706.1 -9706.1 11.936 11.933 5.4467 88513 2024-05-09 03:16:57,729 INFO [main.py:798]
{rank 0/64} MD step = 242100 step time: 00:00:00.394273 Performance: 35.195 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 03:17:09,071 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 140.05 5595 15350 -9754.9 -9754.9 11.943 11.938 5.4491 88573 2024-05-09 03:17:45,139 INFO [main.py:798]
{rank 0/64} MD step = 242200 step time: 00:00:00.369892 Performance: 35.195 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 03:17:50,857 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 140.19 5620.2 15365 -9744.8 -9744.8 11.949 11.941 5.451 88591 2024-05-09 03:18:30,567 INFO [main.py:798]
{rank 0/64} MD step = 242300 step time: 00:00:00.394454 Performance: 35.196 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 03:18:36,345 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 139.87 5616.8 15330 -9713.5 -9713.5 11.955 11.946 5.4527 88633 2024-05-09 03:19:16,117 INFO [main.py:798]
{rank 0/64} MD step = 242400 step time: 00:00:00.360655 Performance: 35.197 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 03:19:22,618 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 140.73 5679.7 15424 -9744.4 -9744.4 11.958 11.952 5.4561 88694 2024-05-09 03:20:01,206 INFO [main.py:798]
{rank 0/64} MD step = 242500 step time: 00:00:00.386654 Performance: 35.199 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 03:20:09,012 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 140.15 5662.5 15361 -9698.5 -9698.5 11.965 11.957 5.4603 88721 2024-05-09 03:20:47,414 INFO [main.py:798]
{rank 0/64} MD step = 242600 step time: 00:00:00.397902 Performance: 35.199 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 03:20:52,219 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 139.2 5528.7 15257 -9727.9 -9727.9 11.969 11.963 5.4622 88772 2024-05-09 03:21:32,940 INFO [main.py:798]
{rank 0/64} MD step = 242700 step time: 00:00:00.394994 Performance: 35.200 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 03:21:40,276 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 138.15 5467.4 15142 -9674.5 -9674.5 11.974 11.969 5.4646 88801 2024-05-09 03:22:17,102 INFO [main.py:798]
{rank 0/64} MD step = 242800 step time: 00:00:00.404769 Performance: 35.202 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 03:22:25,897 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 141.59 5753.6 15519 -9765.1 -9765.1 11.981 11.974 5.4677 88824 2024-05-09 03:23:05,979 INFO [main.py:798]
{rank 0/64} MD step = 242900 step time: 00:00:00.397117 Performance: 35.202 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 03:23:12,711 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 140.99 5801 15452 -9651.3 -9651.3 11.984 11.978 5.4701 88890 2024-05-09 03:23:53,273 INFO [main.py:798]
{rank 0/64} MD step = 243000 step time: 00:00:00.398594 Performance: 35.202 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 03:23:59,522 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 138.74 5476.9 15206 -9729.2 -9729.2 11.988 11.985 5.4705 88889 2024-05-09 03:24:38,504 INFO [main.py:798]
{rank 0/64} MD step = 243100 step time: 00:00:00.395106 Performance: 35.204 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 03:24:45,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243100 48620 141.46 5861.2 15504 -9642.9 -9642.9 11.992 11.99 5.4731 88929 2024-05-09 03:25:23,653 INFO [main.py:798]
{rank 0/64} MD step = 243200 step time: 00:00:00.413446 Performance: 35.205 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 03:25:29,725 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 140.49 5648.4 15398 -9749.7 -9749.7 11.998 11.995 5.4751 88959 2024-05-09 03:26:07,862 INFO [main.py:798]
{rank 0/64} MD step = 243300 step time: 00:00:00.392830 Performance: 35.206 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 03:26:14,457 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 139.17 5427.7 15253 -9825.5 -9825.5 12.002 11.999 5.4774 88979 2024-05-09 03:26:52,271 INFO [main.py:798]
{rank 0/64} MD step = 243400 step time: 00:00:00.402592 Performance: 35.208 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 03:26:59,757 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 139.76 5635.3 15318 -9682.9 -9682.9 12.01 12.002 5.4792 89038 2024-05-09 03:27:38,109 INFO [main.py:798]
{rank 0/64} MD step = 243500 step time: 00:00:00.395453 Performance: 35.209 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-09 03:27:44,977 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 139.73 5692.4 15315 -9622.2 -9622.2 12.014 12.008 5.4804 89086 2024-05-09 03:28:24,124 INFO [main.py:798]
{rank 0/64} MD step = 243600 step time: 00:00:00.398038 Performance: 35.209 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-09 03:28:30,600 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 139.5 5667.7 15289 -9621.8 -9621.8 12.018 12.012 5.484 89137 2024-05-09 03:29:09,990 INFO [main.py:798]
{rank 0/64} MD step = 243700 step time: 00:00:00.404174 Performance: 35.210 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-09 03:29:15,404 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 140.16 5542.8 15362 -9818.8 -9818.8 12.024 12.016 5.4871 89146 2024-05-09 03:29:55,443 INFO [main.py:798]
{rank 0/64} MD step = 243800 step time: 00:00:00.372869 Performance: 35.211 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-09 03:30:03,944 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 139.38 5487.6 15277 -9789 -9789 12.031 12.021 5.4903 89152 2024-05-09 03:30:41,969 INFO [main.py:798]
{rank 0/64} MD step = 243900 step time: 00:00:00.421663 Performance: 35.212 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-09 03:30:48,023 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 139.38 5533.6 15276 -9742.8 -9742.8 12.033 12.026 5.492 89194 2024-05-09 03:31:26,776 INFO [main.py:798]
{rank 0/64} MD step = 244000 step time: 00:00:00.433905 Performance: 35.213 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-09 03:31:33,756 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 140.88 5781.7 15440 -9658.5 -9658.5 12.037 12.029 5.4933 89277 2024-05-09 03:32:12,901 INFO [main.py:798]
{rank 0/64} MD step = 244100 step time: 00:00:00.426495 Performance: 35.214 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-09 03:32:20,964 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 139.27 5558.1 15264 -9706.3 -9706.3 12.041 12.035 5.4978 89291 2024-05-09 03:33:02,794 INFO [main.py:798]
{rank 0/64} MD step = 244200 step time: 00:00:00.416872 Performance: 35.214 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-09 03:33:09,953 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 140.9 5801.7 15443 -9641 -9641 12.045 12.039 5.5017 89355 2024-05-09 03:33:48,266 INFO [main.py:798]
{rank 0/64} MD step = 244300 step time: 00:00:00.392294 Performance: 35.215 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-09 03:33:54,678 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 139.61 5572.6 15301 -9728.6 -9728.6 12.047 12.043 5.5054 89358 2024-05-09 03:34:32,878 INFO [main.py:798]
{rank 0/64} MD step = 244400 step time: 00:00:00.399880 Performance: 35.216 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-09 03:34:39,625 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 139.77 5527.6 15319 -9791.7 -9791.7 12.053 12.048 5.5056 89398 2024-05-09 03:35:18,189 INFO [main.py:798]
{rank 0/64} MD step = 244500 step time: 00:00:00.417750 Performance: 35.218 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-09 03:35:24,220 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 140.69 5708.7 15420 -9711.3 -9711.3 12.058 12.052 5.5088 89457 2024-05-09 03:36:02,354 INFO [main.py:798]
{rank 0/64} MD step = 244600 step time: 00:00:00.391628 Performance: 35.219 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-09 03:36:08,238 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 139.42 5627.1 15280 -9653.3 -9653.3 12.063 12.058 5.5096 89467 2024-05-09 03:36:48,057 INFO [main.py:798]
{rank 0/64} MD step = 244700 step time: 00:00:00.414323 Performance: 35.220 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-09 03:36:57,434 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 138.65 5598.3 15196 -9597.5 -9597.5 12.07 12.064 5.5103 89519 2024-05-09 03:37:37,036 INFO [main.py:798]
{rank 0/64} MD step = 244800 step time: 00:00:00.378177 Performance: 35.220 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-09 03:37:42,663 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 139.16 5616.4 15252 -9635.6 -9635.6 12.077 12.067 5.513 89540 2024-05-09 03:38:21,924 INFO [main.py:798]
{rank 0/64} MD step = 244900 step time: 00:00:00.382242 Performance: 35.221 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-09 03:38:29,803 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 139.49 5507.8 15288 -9780.3 -9780.3 12.082 12.073 5.5166 89560 2024-05-09 03:39:07,987 INFO [main.py:798]
{rank 0/64} MD step = 245000 step time: 00:00:00.350277 Performance: 35.222 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-09 03:39:14,852 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 138.76 5545.7 15208 -9662 -9662 12.087 12.079 5.5183 89599 2024-05-09 03:39:54,230 INFO [main.py:798]
{rank 0/64} MD step = 245100 step time: 00:00:00.349350 Performance: 35.223 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-09 03:39:58,954 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 139.98 5629.1 15342 -9713.3 -9713.3 12.094 12.084 5.5208 89638 2024-05-09 03:40:38,724 INFO [main.py:798]
{rank 0/64} MD step = 245200 step time: 00:00:00.401845 Performance: 35.224 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-09 03:40:44,095 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 140.47 5713.3 15395 -9682.1 -9682.1 12.101 12.09 5.5238 89720 2024-05-09 03:41:24,099 INFO [main.py:798]
{rank 0/64} MD step = 245300 step time: 00:00:00.394161 Performance: 35.225 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:41:31,485 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 139.41 5675.4 15280 -9604.2 -9604.2 12.106 12.096 5.5267 89746 2024-05-09 03:42:11,493 INFO [main.py:798]
{rank 0/64} MD step = 245400 step time: 00:00:00.386535 Performance: 35.226 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:42:17,762 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 138.67 5570.7 15198 -9627.2 -9627.2 12.112 12.103 5.5284 89778 2024-05-09 03:42:55,438 INFO [main.py:798]
{rank 0/64} MD step = 245500 step time: 00:00:00.389223 Performance: 35.227 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:43:02,841 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 137.43 5430.6 15062 -9631.5 -9631.5 12.117 12.108 5.5296 89804 2024-05-09 03:43:41,603 INFO [main.py:798]
{rank 0/64} MD step = 245600 step time: 00:00:00.396329 Performance: 35.228 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:43:47,734 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 143.45 6104.5 15722 -9617.6 -9617.6 12.121 12.115 5.5316 89829 2024-05-09 03:44:25,798 INFO [main.py:798]
{rank 0/64} MD step = 245700 step time: 00:00:00.368067 Performance: 35.230 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:44:36,793 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 140.25 5742 15372 -9629.6 -9629.6 12.126 12.12 5.5327 89846 2024-05-09 03:45:15,255 INFO [main.py:798]
{rank 0/64} MD step = 245800 step time: 00:00:00.417262 Performance: 35.229 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:45:23,153 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 141.13 5840.1 15468 -9628.2 -9628.2 12.132 12.127 5.5343 89875 2024-05-09 03:46:02,340 INFO [main.py:798]
{rank 0/64} MD step = 245900 step time: 00:00:00.407460 Performance: 35.230 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:46:12,036 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 138.83 5529.2 15216 -9686.4 -9686.4 12.138 12.132 5.5381 89889 2024-05-09 03:46:50,726 INFO [main.py:798]
{rank 0/64} MD step = 246000 step time: 00:00:00.393302 Performance: 35.230 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:47:00,730 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 140.18 5738.3 15364 -9625.6 -9625.6 12.142 12.137 5.5414 89902 2024-05-09 03:47:37,607 INFO [main.py:798]
{rank 0/64} MD step = 246100 step time: 00:00:00.378553 Performance: 35.231 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:47:45,420 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 140.64 5734.2 15414 -9680.2 -9680.2 12.147 12.142 5.545 89953 2024-05-09 03:48:23,894 INFO [main.py:798]
{rank 0/64} MD step = 246200 step time: 00:00:00.400747 Performance: 35.232 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:48:30,208 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 140.19 5575.7 15365 -9789 -9789 12.152 12.146 5.5476 89999 2024-05-09 03:49:07,297 INFO [main.py:798]
{rank 0/64} MD step = 246300 step time: 00:00:00.362579 Performance: 35.233 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:49:28,021 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 141.59 5905.1 15519 -9613.5 -9613.5 12.157 12.151 5.5513 90010 2024-05-09 03:50:07,186 INFO [main.py:798]
{rank 0/64} MD step = 246400 step time: 00:00:00.366806 Performance: 35.230 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:50:14,001 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 139.28 5572.8 15265 -9692.1 -9692.1 12.162 12.157 5.554 90081 2024-05-09 03:50:54,029 INFO [main.py:798]
{rank 0/64} MD step = 246500 step time: 00:00:00.355600 Performance: 35.231 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:50:59,180 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 140.22 5682 15368 -9686 -9686 12.166 12.162 5.5577 90123 2024-05-09 03:51:39,916 INFO [main.py:798]
{rank 0/64} MD step = 246600 step time: 00:00:00.347893 Performance: 35.232 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:51:45,495 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 140.64 5712.4 15414 -9702 -9702 12.171 12.166 5.5593 90164 2024-05-09 03:52:24,434 INFO [main.py:798]
{rank 0/64} MD step = 246700 step time: 00:00:00.387313 Performance: 35.233 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:52:31,038 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 139.83 5575 15326 -9751.1 -9751.1 12.176 12.17 5.5606 90171 2024-05-09 03:53:07,640 INFO [main.py:798]
{rank 0/64} MD step = 246800 step time: 00:00:00.367906 Performance: 35.235 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:53:14,079 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 138.49 5327.9 15178 -9850.5 -9850.5 12.18 12.174 5.5604 90200 2024-05-09 03:53:53,772 INFO [main.py:798]
{rank 0/64} MD step = 246900 step time: 00:00:00.365697 Performance: 35.236 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:54:00,434 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 138.08 5448.6 15134 -9685 -9685 12.184 12.18 5.5639 90222 2024-05-09 03:54:40,093 INFO [main.py:798]
{rank 0/64} MD step = 247000 step time: 00:00:00.381648 Performance: 35.236 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:54:47,105 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 139.05 5470.6 15240 -9769 -9769 12.188 12.186 5.5663 90238 2024-05-09 03:55:26,105 INFO [main.py:798]
{rank 0/64} MD step = 247100 step time: 00:00:00.416098 Performance: 35.237 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:55:36,317 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 138.88 5451.4 15221 -9770 -9770 12.192 12.19 5.5668 90279 2024-05-09 03:56:15,955 INFO [main.py:798]
{rank 0/64} MD step = 247200 step time: 00:00:00.382477 Performance: 35.237 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:56:23,527 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 141.22 5755.6 15478 -9722.5 -9722.5 12.197 12.195 5.5689 90342 2024-05-09 03:57:02,416 INFO [main.py:798]
{rank 0/64} MD step = 247300 step time: 00:00:00.394734 Performance: 35.238 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:57:07,090 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 138.9 5429.5 15224 -9794.5 -9794.5 12.201 12.201 5.5727 90358 2024-05-09 03:57:46,283 INFO [main.py:798]
{rank 0/64} MD step = 247400 step time: 00:00:00.397799 Performance: 35.239 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:57:52,955 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 141.29 5828.8 15486 -9657 -9657 12.206 12.204 5.5749 90401 2024-05-09 03:58:33,920 INFO [main.py:798]
{rank 0/64} MD step = 247500 step time: 00:00:00.380462 Performance: 35.240 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:58:41,561 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 139.75 5665.7 15316 -9650.7 -9650.7 12.212 12.207 5.577 90437 2024-05-09 03:59:21,254 INFO [main.py:798]
{rank 0/64} MD step = 247600 step time: 00:00:00.377504 Performance: 35.240 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 03:59:28,056 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 139.76 5532.6 15318 -9785.5 -9785.5 12.215 12.214 5.579 90464 2024-05-09 04:00:06,765 INFO [main.py:798]
{rank 0/64} MD step = 247700 step time: 00:00:00.411077 Performance: 35.241 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 04:00:15,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247700 49540 139.63 5550 15304 -9754.1 -9754.1 12.221 12.218 5.5807 90468 2024-05-09 04:00:54,124 INFO [main.py:798]
{rank 0/64} MD step = 247800 step time: 00:00:00.381596 Performance: 35.242 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 04:00:59,680 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 141.01 5616.4 15455 -9838.4 -9838.4 12.227 12.222 5.5842 90510 2024-05-09 04:01:38,714 INFO [main.py:798]
{rank 0/64} MD step = 247900 step time: 00:00:00.421196 Performance: 35.243 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 04:01:46,455 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 141.76 5691.8 15538 -9845.7 -9845.7 12.233 12.225 5.5868 90560 2024-05-09 04:02:25,900 INFO [main.py:798]
{rank 0/64} MD step = 248000 step time: 00:00:00.393473 Performance: 35.244 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 04:02:32,023 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 142.52 5881.8 15620 -9738.6 -9738.6 12.238 12.229 5.5911 90569 2024-05-09 04:03:13,153 INFO [main.py:798]
{rank 0/64} MD step = 248100 step time: 00:00:00.393015 Performance: 35.244 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 04:03:20,768 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 138.58 5437.8 15189 -9751.3 -9751.3 12.245 12.234 5.5934 90632 2024-05-09 04:03:58,785 INFO [main.py:798]
{rank 0/64} MD step = 248200 step time: 00:00:00.423298 Performance: 35.245 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 04:04:06,206 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 140.53 5695.9 15403 -9706.7 -9706.7 12.249 12.238 5.5962 90695 2024-05-09 04:04:45,364 INFO [main.py:798]
{rank 0/64} MD step = 248300 step time: 00:00:00.418958 Performance: 35.246 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 04:04:51,297 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 139.3 5575.2 15267 -9692 -9692 12.255 12.244 5.5988 90757 2024-05-09 04:05:30,252 INFO [main.py:798]
{rank 0/64} MD step = 248400 step time: 00:00:00.372030 Performance: 35.247 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 04:05:33,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248400 49680 143.15 6020.2 15690 -9669.5 -9669.5 12.261 12.251 5.6041 90767 2024-05-09 04:06:13,766 INFO [main.py:798]
{rank 0/64} MD step = 248500 step time: 00:00:00.410821 Performance: 35.249 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 04:06:19,928 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 140.81 5778.7 15433 -9654.3 -9654.3 12.267 12.258 5.6079 90823 2024-05-09 04:06:59,842 INFO [main.py:798]
{rank 0/64} MD step = 248600 step time: 00:00:00.447717 Performance: 35.249 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 04:07:06,194 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 140.29 5665.4 15376 -9710.1 -9710.1 12.272 12.262 5.6096 90830 2024-05-09 04:07:44,844 INFO [main.py:798]
{rank 0/64} MD step = 248700 step time: 00:00:00.371818 Performance: 35.251 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 04:07:49,994 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 140.71 5786.8 15422 -9634.8 -9634.8 12.277 12.265 5.6108 90874 2024-05-09 04:08:29,947 INFO [main.py:798]
{rank 0/64} MD step = 248800 step time: 00:00:00.379552 Performance: 35.252 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 04:08:36,430 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 141.1 5685 15465 -9780.1 -9780.1 12.283 12.271 5.6121 90901 2024-05-09 04:09:15,205 INFO [main.py:798]
{rank 0/64} MD step = 248900 step time: 00:00:00.391326 Performance: 35.253 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 04:09:22,326 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 140.04 5620.1 15348 -9728 -9728 12.289 12.278 5.6152 90918 2024-05-09 04:10:00,531 INFO [main.py:798]
{rank 0/64} MD step = 249000 step time: 00:00:00.398276 Performance: 35.254 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 04:10:08,231 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 139.85 5813.1 15327 -9514.2 -9514.2 12.292 12.282 5.6176 90985 2024-05-09 04:10:46,594 INFO [main.py:798]
{rank 0/64} MD step = 249100 step time: 00:00:00.406428 Performance: 35.255 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 04:10:52,782 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 142.58 6059.5 15627 -9567.6 -9567.6 12.296 12.287 5.62 90980 2024-05-09 04:11:31,315 INFO [main.py:798]
{rank 0/64} MD step = 249200 step time: 00:00:00.381755 Performance: 35.256 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 04:11:37,589 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 140.31 5796.7 15378 -9581.4 -9581.4 12.301 12.292 5.6216 91031 2024-05-09 04:12:21,030 INFO [main.py:798]
{rank 0/64} MD step = 249300 step time: 00:00:00.417968 Performance: 35.256 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 04:12:27,866 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 138.18 5328.8 15145 -9816 -9816 12.305 12.299 5.6239 91074 2024-05-09 04:13:06,927 INFO [main.py:798]
{rank 0/64} MD step = 249400 step time: 00:00:00.400577 Performance: 35.257 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 04:13:14,704 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 139.97 5578.2 15341 -9762.4 -9762.4 12.31 12.303 5.6266 91127 2024-05-09 04:13:53,755 INFO [main.py:798]
{rank 0/64} MD step = 249500 step time: 00:00:00.440340 Performance: 35.257 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 04:14:00,399 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 139.77 5568.4 15319 -9751 -9751 12.315 12.31 5.6292 91146 2024-05-09 04:14:40,504 INFO [main.py:798]
{rank 0/64} MD step = 249600 step time: 00:00:00.409330 Performance: 35.258 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 04:14:47,816 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 139.73 5519.8 15315 -9794.7 -9794.7 12.321 12.316 5.6312 91186 2024-05-09 04:15:26,405 INFO [main.py:798]
{rank 0/64} MD step = 249700 step time: 00:00:00.389598 Performance: 35.259 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 04:15:36,336 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 140.95 5749.7 15448 -9698.7 -9698.7 12.324 12.323 5.6337 91236 2024-05-09 04:16:14,684 INFO [main.py:798]
{rank 0/64} MD step = 249800 step time: 00:00:00.358091 Performance: 35.259 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 04:16:21,077 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 138.86 5556.1 15219 -9662.9 -9662.9 12.329 12.327 5.6354 91289 2024-05-09 04:16:59,615 INFO [main.py:798]
{rank 0/64} MD step = 249900 step time: 00:00:00.376092 Performance: 35.260 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 04:17:07,343 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 141.81 5885.1 15542 -9657.2 -9657.2 12.333 12.333 5.6375 91319 2024-05-09 04:17:47,926 INFO [main.py:798]
{rank 0/64} MD step = 250000 step time: 00:00:00.391630 Performance: 35.260 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 04:17:54,410 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 139.15 5476.5 15251 -9774.5 -9774.5 12.339 12.339 5.6385 91344 2024-05-09 04:18:33,814 INFO [main.py:798]
{rank 0/64} MD step = 250100 step time: 00:00:00.386372 Performance: 35.261 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 04:18:40,248 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 142.49 5947.1 15617 -9670.2 -9670.2 12.346 12.344 5.6401 91394 2024-05-09 04:19:19,539 INFO [main.py:798]
{rank 0/64} MD step = 250200 step time: 00:00:00.382862 Performance: 35.262 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 04:19:25,682 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 140.97 5793 15450 -9657.3 -9657.3 12.349 12.35 5.6436 91404 2024-05-09 04:20:04,998 INFO [main.py:798]
{rank 0/64} MD step = 250300 step time: 00:00:00.375355 Performance: 35.263 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 04:20:10,678 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 137.69 5403.2 15091 -9688 -9688 12.356 12.356 5.6461 91481 2024-05-09 04:20:49,974 INFO [main.py:798]
{rank 0/64} MD step = 250400 step time: 00:00:00.389998 Performance: 35.264 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 04:20:57,554 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 141.01 5811 15455 -9644.2 -9644.2 12.36 12.36 5.6489 91505 2024-05-09 04:21:36,152 INFO [main.py:798]
{rank 0/64} MD step = 250500 step time: 00:00:00.378555 Performance: 35.265 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 04:21:42,291 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 139.81 5828.8 15324 -9494.9 -9494.9 12.365 12.367 5.6517 91556 2024-05-09 04:22:22,765 INFO [main.py:798]
{rank 0/64} MD step = 250600 step time: 00:00:00.374040 Performance: 35.266 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 04:22:28,527 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 141.93 5827 15556 -9729 -9729 12.371 12.371 5.6535 91574 2024-05-09 04:23:07,067 INFO [main.py:798]
{rank 0/64} MD step = 250700 step time: 00:00:00.390841 Performance: 35.267 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 04:23:12,056 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 139.02 5441.4 15237 -9795.7 -9795.7 12.376 12.375 5.6563 91620 2024-05-09 04:23:54,782 INFO [main.py:798]
{rank 0/64} MD step = 250800 step time: 00:00:00.402373 Performance: 35.268 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 04:24:00,867 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 140.73 5740.2 15424 -9684.2 -9684.2 12.379 12.381 5.6603 91683 2024-05-09 04:24:39,408 INFO [main.py:798]
{rank 0/64} MD step = 250900 step time: 00:00:00.387819 Performance: 35.269 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 04:24:45,721 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 140.88 5786.3 15440 -9653.9 -9653.9 12.382 12.387 5.6628 91709 2024-05-09 04:25:25,442 INFO [main.py:798]
{rank 0/64} MD step = 251000 step time: 00:00:00.398386 Performance: 35.270 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 04:25:31,273 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 138.81 5511 15213 -9702.3 -9702.3 12.387 12.393 5.665 91747 2024-05-09 04:26:10,358 INFO [main.py:798]
{rank 0/64} MD step = 251100 step time: 00:00:00.400568 Performance: 35.271 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 04:26:20,331 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 138.57 5565.7 15188 -9622.2 -9622.2 12.391 12.398 5.6666 91777 2024-05-09 04:26:58,539 INFO [main.py:798]
{rank 0/64} MD step = 251200 step time: 00:00:00.391166 Performance: 35.271 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 04:27:04,829 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 141.47 5751 15505 -9754.5 -9754.5 12.397 12.402 5.6691 91797 2024-05-09 04:27:44,140 INFO [main.py:798]
{rank 0/64} MD step = 251300 step time: 00:00:00.400681 Performance: 35.272 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 04:27:50,397 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 140.51 5746.3 15400 -9653.6 -9653.6 12.403 12.406 5.6711 91817 2024-05-09 04:28:28,350 INFO [main.py:798]
{rank 0/64} MD step = 251400 step time: 00:00:00.373814 Performance: 35.273 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 04:28:35,473 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 139.75 5794.7 15317 -9522.3 -9522.3 12.407 12.411 5.6741 91878 2024-05-09 04:29:12,925 INFO [main.py:798]
{rank 0/64} MD step = 251500 step time: 00:00:00.405613 Performance: 35.275 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 04:29:17,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251500 50300 142.17 5860.4 15582 -9721.2 -9721.2 12.41 12.416 5.6773 91916 2024-05-09 04:30:01,221 INFO [main.py:798]
{rank 0/64} MD step = 251600 step time: 00:00:00.415728 Performance: 35.275 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 04:30:07,679 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 139.75 5608.6 15317 -9708.6 -9708.6 12.416 12.421 5.6807 91936 2024-05-09 04:30:46,887 INFO [main.py:798]
{rank 0/64} MD step = 251700 step time: 00:00:00.346569 Performance: 35.276 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 04:30:53,902 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 139.12 5584.3 15248 -9663.3 -9663.3 12.421 12.425 5.6802 91988 2024-05-09 04:31:31,689 INFO [main.py:798]
{rank 0/64} MD step = 251800 step time: 00:00:00.396750 Performance: 35.277 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 04:31:38,581 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 140.77 5741.1 15429 -9687.4 -9687.4 12.424 12.43 5.6836 91988 2024-05-09 04:32:18,078 INFO [main.py:798]
{rank 0/64} MD step = 251900 step time: 00:00:00.377311 Performance: 35.278 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 04:32:22,944 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 139.94 5675.5 15338 -9662.6 -9662.6 12.43 12.434 5.686 92046 2024-05-09 04:33:01,554 INFO [main.py:798]
{rank 0/64} MD step = 252000 step time: 00:00:00.388595 Performance: 35.279 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 04:33:07,499 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 138.99 5482.6 15234 -9751.1 -9751.1 12.436 12.441 5.6878 92047 2024-05-09 04:33:45,304 INFO [main.py:798]
{rank 0/64} MD step = 252100 step time: 00:00:00.379368 Performance: 35.281 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 04:33:50,683 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 140.55 5757.2 15405 -9647.3 -9647.3 12.44 12.445 5.692 92096 2024-05-09 04:34:29,563 INFO [main.py:798]
{rank 0/64} MD step = 252200 step time: 00:00:00.378558 Performance: 35.282 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 04:34:34,184 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 139.09 5526.1 15245 -9718.6 -9718.6 12.445 12.448 5.6931 92145 2024-05-09 04:35:14,794 INFO [main.py:798]
{rank 0/64} MD step = 252300 step time: 00:00:00.387079 Performance: 35.283 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 04:35:21,765 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 138.6 5556.1 15191 -9634.9 -9634.9 12.451 12.453 5.6952 92214 2024-05-09 04:36:01,475 INFO [main.py:798]
{rank 0/64} MD step = 252400 step time: 00:00:00.404426 Performance: 35.284 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 04:36:05,796 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 140.73 5809 15424 -9615.3 -9615.3 12.457 12.459 5.697 92248 2024-05-09 04:36:44,713 INFO [main.py:798]
{rank 0/64} MD step = 252500 step time: 00:00:00.347304 Performance: 35.286 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 04:36:50,318 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 141.24 5814.9 15480 -9665.2 -9665.2 12.463 12.462 5.701 92289 2024-05-09 04:37:26,994 INFO [main.py:798]
{rank 0/64} MD step = 252600 step time: 00:00:00.356042 Performance: 35.287 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 04:37:32,612 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 141.01 5709.8 15455 -9745.2 -9745.2 12.468 12.468 5.7033 92351 2024-05-09 04:38:14,709 INFO [main.py:798]
{rank 0/64} MD step = 252700 step time: 00:00:00.376881 Performance: 35.288 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 04:38:21,207 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 140.21 5658.3 15368 -9709.3 -9709.3 12.472 12.476 5.7055 92343 2024-05-09 04:39:00,418 INFO [main.py:798]
{rank 0/64} MD step = 252800 step time: 00:00:00.387698 Performance: 35.289 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 04:39:05,750 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 141.44 5771.1 15502 -9730.5 -9730.5 12.476 12.481 5.7088 92384 2024-05-09 04:39:47,801 INFO [main.py:798]
{rank 0/64} MD step = 252900 step time: 00:00:00.380615 Performance: 35.289 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 04:39:55,124 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 138.99 5523.2 15234 -9710.8 -9710.8 12.481 12.488 5.7119 92419 2024-05-09 04:40:35,192 INFO [main.py:798]
{rank 0/64} MD step = 253000 step time: 00:00:00.388677 Performance: 35.290 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 04:40:41,685 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 140.26 5786.3 15373 -9586.2 -9586.2 12.487 12.493 5.7144 92475 2024-05-09 04:41:19,524 INFO [main.py:798]
{rank 0/64} MD step = 253100 step time: 00:00:00.381525 Performance: 35.291 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 04:41:27,756 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 140.79 5724.4 15431 -9706.8 -9706.8 12.491 12.498 5.7166 92478 2024-05-09 04:42:05,003 INFO [main.py:798]
{rank 0/64} MD step = 253200 step time: 00:00:00.388108 Performance: 35.292 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 04:42:12,246 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 138.38 5485.1 15167 -9681.7 -9681.7 12.498 12.504 5.719 92500 2024-05-09 04:42:50,710 INFO [main.py:798]
{rank 0/64} MD step = 253300 step time: 00:00:00.371983 Performance: 35.293 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 04:42:55,571 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 139.51 5574.2 15291 -9716.6 -9716.6 12.504 12.507 5.7214 92550 2024-05-09 04:43:35,005 INFO [main.py:798]
{rank 0/64} MD step = 253400 step time: 00:00:00.390785 Performance: 35.294 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 04:43:40,136 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 139.96 5730.3 15340 -9609.9 -9609.9 12.509 12.513 5.7222 92605 2024-05-09 04:44:18,919 INFO [main.py:798]
{rank 0/64} MD step = 253500 step time: 00:00:00.350841 Performance: 35.296 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 04:44:25,616 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 140.07 5654.4 15352 -9697.2 -9697.2 12.514 12.518 5.7215 92635 2024-05-09 04:45:05,879 INFO [main.py:798]
{rank 0/64} MD step = 253600 step time: 00:00:00.377624 Performance: 35.296 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 04:45:12,191 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 140.72 5712.8 15423 -9710.6 -9710.6 12.519 12.523 5.7264 92664 2024-05-09 04:45:50,937 INFO [main.py:798]
{rank 0/64} MD step = 253700 step time: 00:00:00.354484 Performance: 35.297 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 04:45:58,049 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 140.88 5709.3 15441 -9731.7 -9731.7 12.524 12.529 5.7282 92696 2024-05-09 04:46:36,831 INFO [main.py:798]
{rank 0/64} MD step = 253800 step time: 00:00:00.367852 Performance: 35.298 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 04:46:41,799 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 139.51 5674.7 15290 -9615.5 -9615.5 12.529 12.533 5.7294 92763 2024-05-09 04:47:20,668 INFO [main.py:798]
{rank 0/64} MD step = 253900 step time: 00:00:00.340355 Performance: 35.300 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 04:47:26,565 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 139.4 5680.6 15278 -9597.6 -9597.6 12.534 12.538 5.7304 92792 2024-05-09 04:48:05,314 INFO [main.py:798]
{rank 0/64} MD step = 254000 step time: 00:00:00.341498 Performance: 35.301 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 04:48:11,106 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 140.41 5798.1 15389 -9590.6 -9590.6 12.539 12.543 5.7313 92812 2024-05-09 04:48:50,217 INFO [main.py:798]
{rank 0/64} MD step = 254100 step time: 00:00:00.388296 Performance: 35.302 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 04:48:56,758 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 139.06 5555.1 15241 -9686 -9686 12.545 12.547 5.7347 92865 2024-05-09 04:49:41,831 INFO [main.py:798]
{rank 0/64} MD step = 254200 step time: 00:00:00.429583 Performance: 35.301 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 04:49:50,631 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 138.74 5577.1 15206 -9628.7 -9628.7 12.551 12.555 5.7371 92920 2024-05-09 04:50:28,880 INFO [main.py:798]
{rank 0/64} MD step = 254300 step time: 00:00:00.369645 Performance: 35.302 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 04:50:34,633 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 140.46 5674.5 15395 -9720.1 -9720.1 12.556 12.56 5.7383 92939 2024-05-09 04:51:13,985 INFO [main.py:798]
{rank 0/64} MD step = 254400 step time: 00:00:00.397003 Performance: 35.303 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 04:51:21,283 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 138.83 5536.7 15216 -9679.7 -9679.7 12.561 12.565 5.7414 92960 2024-05-09 04:52:00,134 INFO [main.py:798]
{rank 0/64} MD step = 254500 step time: 00:00:00.388544 Performance: 35.304 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 04:52:07,479 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 140.85 5766.3 15438 -9671.6 -9671.6 12.567 12.57 5.7438 93013 2024-05-09 04:52:45,794 INFO [main.py:798]
{rank 0/64} MD step = 254600 step time: 00:00:00.363466 Performance: 35.305 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 04:52:53,863 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 140.19 5664.2 15365 -9700.6 -9700.6 12.573 12.574 5.7447 93034 2024-05-09 04:53:32,769 INFO [main.py:798]
{rank 0/64} MD step = 254700 step time: 00:00:00.371749 Performance: 35.305 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 04:53:39,966 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 139.48 5344.9 15288 -9942.6 -9942.6 12.579 12.578 5.7486 93080 2024-05-09 04:54:20,512 INFO [main.py:798]
{rank 0/64} MD step = 254800 step time: 00:00:00.398244 Performance: 35.306 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 04:54:28,530 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 139.89 5546.4 15332 -9785.8 -9785.8 12.582 12.582 5.7518 93131 2024-05-09 04:55:07,685 INFO [main.py:798]
{rank 0/64} MD step = 254900 step time: 00:00:00.383267 Performance: 35.306 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 04:55:14,977 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 140.4 5761.2 15388 -9626.4 -9626.4 12.588 12.587 5.7548 93145 2024-05-09 04:55:54,177 INFO [main.py:798]
{rank 0/64} MD step = 255000 step time: 00:00:00.364193 Performance: 35.307 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 04:56:00,304 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 139.25 5716.6 15263 -9545.9 -9545.9 12.592 12.592 5.7571 93235 2024-05-09 04:56:39,726 INFO [main.py:798]
{rank 0/64} MD step = 255100 step time: 00:00:00.381768 Performance: 35.308 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 04:56:43,974 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 140.7 5891.1 15421 -9529.6 -9529.6 12.597 12.598 5.7589 93259 2024-05-09 04:57:24,538 INFO [main.py:798]
{rank 0/64} MD step = 255200 step time: 00:00:00.390580 Performance: 35.309 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 04:57:30,940 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 139.2 5589.3 15256 -9666.8 -9666.8 12.602 12.603 5.76 93264 2024-05-09 04:58:10,417 INFO [main.py:798]
{rank 0/64} MD step = 255300 step time: 00:00:00.361012 Performance: 35.310 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 04:58:16,713 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 141.2 5786.6 15476 -9689.2 -9689.2 12.606 12.607 5.7632 93289 2024-05-09 04:58:57,526 INFO [main.py:798]
{rank 0/64} MD step = 255400 step time: 00:00:00.400281 Performance: 35.310 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 04:59:03,845 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 140.61 5723.1 15411 -9688.2 -9688.2 12.61 12.613 5.7672 93338 2024-05-09 04:59:42,292 INFO [main.py:798]
{rank 0/64} MD step = 255500 step time: 00:00:00.394167 Performance: 35.311 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 04:59:49,595 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 139.41 5708.8 15279 -9570.6 -9570.6 12.614 12.619 5.768 93366 2024-05-09 05:00:28,077 INFO [main.py:798]
{rank 0/64} MD step = 255600 step time: 00:00:00.379900 Performance: 35.312 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 05:00:40,830 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 138.92 5491.4 15225 -9733.9 -9733.9 12.621 12.624 5.7706 93389 2024-05-09 05:01:19,206 INFO [main.py:798]
{rank 0/64} MD step = 255700 step time: 00:00:00.376262 Performance: 35.312 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 05:01:28,205 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 139.75 5567.2 15316 -9749 -9749 12.626 12.628 5.7727 93429 2024-05-09 05:02:09,569 INFO [main.py:798]
{rank 0/64} MD step = 255800 step time: 00:00:00.385451 Performance: 35.311 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 05:02:15,888 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 138.88 5533.3 15221 -9688.1 -9688.1 12.632 12.633 5.7741 93451 2024-05-09 05:02:53,341 INFO [main.py:798]
{rank 0/64} MD step = 255900 step time: 00:00:00.383402 Performance: 35.313 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 05:02:59,425 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 141.76 5882.3 15537 -9654.8 -9654.8 12.639 12.636 5.7763 93522 2024-05-09 05:03:37,420 INFO [main.py:798]
{rank 0/64} MD step = 256000 step time: 00:00:00.413504 Performance: 35.314 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 05:03:43,900 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 138.28 5513.2 15155 -9642 -9642 12.644 12.639 5.7799 93539 2024-05-09 05:04:22,274 INFO [main.py:798]
{rank 0/64} MD step = 256100 step time: 00:00:00.372982 Performance: 35.315 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 05:04:28,752 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 140.2 5563.3 15366 -9802.8 -9802.8 12.649 12.645 5.7825 93584 2024-05-09 05:05:09,083 INFO [main.py:798]
{rank 0/64} MD step = 256200 step time: 00:00:00.413542 Performance: 35.316 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 05:05:14,605 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 140.48 5677.3 15397 -9719.8 -9719.8 12.653 12.65 5.785 93604 2024-05-09 05:05:53,317 INFO [main.py:798]
{rank 0/64} MD step = 256300 step time: 00:00:00.370072 Performance: 35.317 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 05:06:00,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256300 51260 139.47 5581 15286 -9704.6 -9704.6 12.658 12.656 5.7871 93631 2024-05-09 05:06:39,337 INFO [main.py:798]
{rank 0/64} MD step = 256400 step time: 00:00:00.356108 Performance: 35.318 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 05:06:45,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256400 51280 140.84 5837.2 15436 -9598.9 -9598.9 12.662 12.66 5.789 93704 2024-05-09 05:07:24,436 INFO [main.py:798]
{rank 0/64} MD step = 256500 step time: 00:00:00.379291 Performance: 35.319 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 05:07:31,329 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 140.17 5616.3 15363 -9746.3 -9746.3 12.666 12.666 5.7926 93719 2024-05-09 05:08:11,334 INFO [main.py:798]
{rank 0/64} MD step = 256600 step time: 00:00:00.387112 Performance: 35.320 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 05:08:19,351 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 140.5 5615 15398 -9783.5 -9783.5 12.67 12.671 5.7934 93739 2024-05-09 05:08:58,303 INFO [main.py:798]
{rank 0/64} MD step = 256700 step time: 00:00:00.379897 Performance: 35.320 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 05:09:06,006 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 139.29 5653.6 15266 -9612.3 -9612.3 12.674 12.676 5.797 93816 2024-05-09 05:09:46,242 INFO [main.py:798]
{rank 0/64} MD step = 256800 step time: 00:00:00.419102 Performance: 35.320 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 05:09:52,537 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 139.62 5626 15302 -9676.1 -9676.1 12.679 12.681 5.7974 93856 2024-05-09 05:10:29,640 INFO [main.py:798]
{rank 0/64} MD step = 256900 step time: 00:00:00.345305 Performance: 35.322 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 05:10:46,581 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 138.94 5660.6 15228 -9567.3 -9567.3 12.682 12.686 5.8012 93874 2024-05-09 05:11:25,313 INFO [main.py:798]
{rank 0/64} MD step = 257000 step time: 00:00:00.367412 Performance: 35.320 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 05:11:33,024 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 138.63 5332.5 15195 -9862.1 -9862.1 12.688 12.69 5.8036 93923 2024-05-09 05:12:10,839 INFO [main.py:798]
{rank 0/64} MD step = 257100 step time: 00:00:00.349969 Performance: 35.321 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 05:12:28,586 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 140.51 5641.4 15400 -9758.6 -9758.6 12.693 12.694 5.8059 93976 2024-05-09 05:13:07,229 INFO [main.py:798]
{rank 0/64} MD step = 257200 step time: 00:00:00.344553 Performance: 35.319 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 05:13:17,728 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 139.95 5622.9 15339 -9716.1 -9716.1 12.698 12.699 5.8072 93969 2024-05-09 05:13:56,620 INFO [main.py:798]
{rank 0/64} MD step = 257300 step time: 00:00:00.377315 Performance: 35.319 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 05:14:06,253 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 138.45 5438.6 15175 -9736 -9736 12.703 12.702 5.8097 94029 2024-05-09 05:14:46,367 INFO [main.py:798]
{rank 0/64} MD step = 257400 step time: 00:00:00.365666 Performance: 35.319 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 05:14:53,233 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 137.87 5373 15111 -9738 -9738 12.707 12.705 5.811 94070 2024-05-09 05:15:31,546 INFO [main.py:798]
{rank 0/64} MD step = 257500 step time: 00:00:00.370500 Performance: 35.320 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 05:15:39,141 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 138.63 5545 15194 -9648.7 -9648.7 12.712 12.709 5.8111 94102 2024-05-09 05:16:17,098 INFO [main.py:798]
{rank 0/64} MD step = 257600 step time: 00:00:00.361698 Performance: 35.321 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 05:16:23,113 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 139.4 5607.6 15279 -9671 -9671 12.717 12.713 5.8121 94128 2024-05-09 05:17:01,302 INFO [main.py:798]
{rank 0/64} MD step = 257700 step time: 00:00:00.360307 Performance: 35.322 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 05:17:08,106 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 139.05 5477.9 15240 -9762.6 -9762.6 12.721 12.718 5.816 94170 2024-05-09 05:17:48,596 INFO [main.py:798]
{rank 0/64} MD step = 257800 step time: 00:00:00.375869 Performance: 35.322 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 05:17:56,436 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 139.72 5707.9 15314 -9605.8 -9605.8 12.726 12.724 5.8192 94214 2024-05-09 05:18:36,198 INFO [main.py:798]
{rank 0/64} MD step = 257900 step time: 00:00:00.389848 Performance: 35.323 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 05:18:43,365 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 140.15 5604.3 15360 -9756 -9756 12.731 12.73 5.8205 94227 2024-05-09 05:19:22,269 INFO [main.py:798]
{rank 0/64} MD step = 258000 step time: 00:00:00.379550 Performance: 35.324 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 05:19:28,201 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 139.85 5536.2 15327 -9791 -9791 12.735 12.736 5.8232 94250 2024-05-09 05:20:08,036 INFO [main.py:798]
{rank 0/64} MD step = 258100 step time: 00:00:00.368507 Performance: 35.324 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 05:20:13,173 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 140.41 5668.3 15389 -9720.3 -9720.3 12.74 12.739 5.8257 94300 2024-05-09 05:20:53,841 INFO [main.py:798]
{rank 0/64} MD step = 258200 step time: 00:00:00.360607 Performance: 35.325 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 05:21:01,223 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 139.42 5637.5 15280 -9642.9 -9642.9 12.745 12.744 5.8292 94355 2024-05-09 05:21:40,490 INFO [main.py:798]
{rank 0/64} MD step = 258300 step time: 00:00:00.369704 Performance: 35.326 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 05:21:46,035 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 138.3 5494.1 15157 -9663.4 -9663.4 12.751 12.752 5.8323 94379 2024-05-09 05:22:25,469 INFO [main.py:798]
{rank 0/64} MD step = 258400 step time: 00:00:00.374551 Performance: 35.327 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 05:22:31,568 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 140.78 5935.7 15430 -9494 -9494 12.758 12.757 5.8334 94429 2024-05-09 05:23:10,751 INFO [main.py:798]
{rank 0/64} MD step = 258500 step time: 00:00:00.383772 Performance: 35.328 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 05:23:16,359 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 137.99 5515 15124 -9609.3 -9609.3 12.765 12.765 5.8363 94459 2024-05-09 05:23:58,395 INFO [main.py:798]
{rank 0/64} MD step = 258600 step time: 00:00:00.414633 Performance: 35.328 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 05:24:03,655 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 141.98 5923 15562 -9638.6 -9638.6 12.77 12.771 5.8386 94454 2024-05-09 05:24:42,940 INFO [main.py:798]
{rank 0/64} MD step = 258700 step time: 00:00:00.386808 Performance: 35.330 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 05:24:50,711 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 139.68 5631 15309 -9678.4 -9678.4 12.777 12.78 5.8428 94536 2024-05-09 05:25:29,848 INFO [main.py:798]
{rank 0/64} MD step = 258800 step time: 00:00:00.379550 Performance: 35.330 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 05:25:35,160 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 142.43 5995.7 15610 -9614.4 -9614.4 12.782 12.785 5.8478 94553 2024-05-09 05:26:13,912 INFO [main.py:798]
{rank 0/64} MD step = 258900 step time: 00:00:00.403505 Performance: 35.332 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 05:26:19,661 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 139.26 5581.9 15263 -9681 -9681 12.788 12.788 5.8506 94600 2024-05-09 05:27:01,093 INFO [main.py:798]
{rank 0/64} MD step = 259000 step time: 00:00:00.407231 Performance: 35.332 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 05:27:07,502 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 139.55 5602.7 15295 -9692.7 -9692.7 12.792 12.795 5.8514 94633 2024-05-09 05:27:46,325 INFO [main.py:798]
{rank 0/64} MD step = 259100 step time: 00:00:00.402244 Performance: 35.333 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 05:27:52,350 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 139.54 5509.9 15294 -9783.8 -9783.8 12.797 12.801 5.854 94649 2024-05-09 05:28:32,937 INFO [main.py:798]
{rank 0/64} MD step = 259200 step time: 00:00:00.439123 Performance: 35.334 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 05:28:38,650 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 140.58 5748.8 15408 -9659.2 -9659.2 12.803 12.807 5.8561 94681 2024-05-09 05:29:18,206 INFO [main.py:798]
{rank 0/64} MD step = 259300 step time: 00:00:00.401669 Performance: 35.335 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 05:29:25,049 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 140.24 5709.9 15370 -9660.6 -9660.6 12.807 12.812 5.8575 94717 2024-05-09 05:30:02,006 INFO [main.py:798]
{rank 0/64} MD step = 259400 step time: 00:00:00.360636 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 05:30:06,533 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 141.27 5670.7 15483 -9812.2 -9812.2 12.815 12.817 5.8604 94739 2024-05-09 05:30:47,213 INFO [main.py:798]
{rank 0/64} MD step = 259500 step time: 00:00:00.397343 Performance: 35.337 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 05:30:53,611 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 140.05 5662.1 15349 -9687.1 -9687.1 12.821 12.822 5.8633 94803 2024-05-09 05:31:32,857 INFO [main.py:798]
{rank 0/64} MD step = 259600 step time: 00:00:00.418187 Performance: 35.338 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 05:31:38,760 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 138.04 5355.1 15130 -9774.5 -9774.5 12.826 12.826 5.8679 94842 2024-05-09 05:32:19,453 INFO [main.py:798]
{rank 0/64} MD step = 259700 step time: 00:00:00.421147 Performance: 35.339 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 05:32:28,049 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 139.69 5636 15310 -9674.2 -9674.2 12.831 12.83 5.8702 94915 2024-05-09 05:33:07,637 INFO [main.py:798]
{rank 0/64} MD step = 259800 step time: 00:00:00.391539 Performance: 35.339 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 05:33:15,088 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 139.96 5504.8 15340 -9834.9 -9834.9 12.835 12.834 5.8729 94917 2024-05-09 05:33:54,421 INFO [main.py:798]
{rank 0/64} MD step = 259900 step time: 00:00:00.397369 Performance: 35.339 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 05:34:00,933 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 138.84 5541.7 15217 -9675.1 -9675.1 12.841 12.84 5.8747 94958 2024-05-09 05:34:38,256 INFO [main.py:798]
{rank 0/64} MD step = 260000 step time: 00:00:00.372389 Performance: 35.341 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 05:34:43,823 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 138.78 5469 15211 -9741.8 -9741.8 12.846 12.846 5.8769 94981 2024-05-09 05:35:23,315 INFO [main.py:798]
{rank 0/64} MD step = 260100 step time: 00:00:00.391177 Performance: 35.342 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 05:35:30,182 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 140.9 5841.1 15442 -9601.2 -9601.2 12.852 12.849 5.8787 95051 2024-05-09 05:36:09,416 INFO [main.py:798]
{rank 0/64} MD step = 260200 step time: 00:00:00.419740 Performance: 35.343 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 05:36:14,124 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 139 5632.2 15234 -9602.1 -9602.1 12.856 12.854 5.879 95082 2024-05-09 05:36:55,176 INFO [main.py:798]
{rank 0/64} MD step = 260300 step time: 00:00:00.436534 Performance: 35.344 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 05:37:01,339 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 137.51 5362.7 15071 -9708.6 -9708.6 12.861 12.86 5.8819 95097 2024-05-09 05:37:41,119 INFO [main.py:798]
{rank 0/64} MD step = 260400 step time: 00:00:00.399665 Performance: 35.344 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 05:37:46,140 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 139.54 5451.2 15293 -9842.2 -9842.2 12.865 12.865 5.8837 95144 2024-05-09 05:38:25,818 INFO [main.py:798]
{rank 0/64} MD step = 260500 step time: 00:00:00.372962 Performance: 35.346 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 05:38:31,803 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 142.81 5946.8 15652 -9705.1 -9705.1 12.87 12.871 5.8847 95161 2024-05-09 05:39:09,971 INFO [main.py:798]
{rank 0/64} MD step = 260600 step time: 00:00:00.402395 Performance: 35.347 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 05:39:16,022 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 141.62 5834.6 15522 -9687.4 -9687.4 12.875 12.875 5.8859 95202 2024-05-09 05:39:55,196 INFO [main.py:798]
{rank 0/64} MD step = 260700 step time: 00:00:00.400217 Performance: 35.348 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 05:40:01,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260700 52140 140.12 5802.7 15357 -9554.2 -9554.2 12.88 12.88 5.888 95245 2024-05-09 05:40:40,467 INFO [main.py:798]
{rank 0/64} MD step = 260800 step time: 00:00:00.409606 Performance: 35.349 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 05:40:46,175 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 138.18 5428.2 15145 -9716.3 -9716.3 12.882 12.888 5.8899 95274 2024-05-09 05:41:25,420 INFO [main.py:798]
{rank 0/64} MD step = 260900 step time: 00:00:00.418556 Performance: 35.350 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 05:41:31,380 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 139.27 5587.7 15264 -9676.4 -9676.4 12.888 12.893 5.8927 95320 2024-05-09 05:42:10,069 INFO [main.py:798]
{rank 0/64} MD step = 261000 step time: 00:00:00.403873 Performance: 35.351 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 05:42:16,402 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 139.37 5607.8 15276 -9667.9 -9667.9 12.895 12.899 5.8942 95355 2024-05-09 05:42:55,081 INFO [main.py:798]
{rank 0/64} MD step = 261100 step time: 00:00:00.354818 Performance: 35.352 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 05:43:03,361 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 139.06 5685.9 15242 -9555.7 -9555.7 12.899 12.902 5.8951 95382 2024-05-09 05:43:41,717 INFO [main.py:798]
{rank 0/64} MD step = 261200 step time: 00:00:00.395428 Performance: 35.353 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 05:43:46,477 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 140.16 5716.7 15361 -9644.6 -9644.6 12.902 12.908 5.8979 95395 2024-05-09 05:44:26,805 INFO [main.py:798]
{rank 0/64} MD step = 261300 step time: 00:00:00.391035 Performance: 35.354 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 05:44:33,175 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 138.76 5463 15208 -9745 -9745 12.909 12.914 5.8993 95441 2024-05-09 05:45:12,239 INFO [main.py:798]
{rank 0/64} MD step = 261400 step time: 00:00:00.408051 Performance: 35.355 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 05:45:17,736 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 138.9 5566.9 15224 -9656.8 -9656.8 12.916 12.919 5.8999 95494 2024-05-09 05:45:56,112 INFO [main.py:798]
{rank 0/64} MD step = 261500 step time: 00:00:00.388872 Performance: 35.356 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 05:46:02,286 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 138.98 5560.8 15232 -9671.1 -9671.1 12.923 12.926 5.9039 95537 2024-05-09 05:46:40,910 INFO [main.py:798]
{rank 0/64} MD step = 261600 step time: 00:00:00.407041 Performance: 35.357 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 05:46:46,352 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 140.46 5609.7 15394 -9784.7 -9784.7 12.926 12.932 5.9074 95548 2024-05-09 05:47:27,051 INFO [main.py:798]
{rank 0/64} MD step = 261700 step time: 00:00:00.408739 Performance: 35.358 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 05:47:31,507 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 138.8 5511.5 15212 -9700.9 -9700.9 12.932 12.937 5.9112 95604 2024-05-09 05:48:10,467 INFO [main.py:798]
{rank 0/64} MD step = 261800 step time: 00:00:00.383816 Performance: 35.360 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 05:48:16,621 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 139.8 5561.1 15322 -9761 -9761 12.937 12.942 5.9145 95647 2024-05-09 05:48:55,839 INFO [main.py:798]
{rank 0/64} MD step = 261900 step time: 00:00:00.457992 Performance: 35.361 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 05:49:01,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261900 52380 140.73 5640.1 15424 -9784.1 -9784.1 12.942 12.946 5.9164 95676 2024-05-09 05:49:40,107 INFO [main.py:798]
{rank 0/64} MD step = 262000 step time: 00:00:00.404921 Performance: 35.362 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 05:49:46,139 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 141.12 5767 15467 -9699.5 -9699.5 12.946 12.95 5.9178 95716 2024-05-09 05:50:24,716 INFO [main.py:798]
{rank 0/64} MD step = 262100 step time: 00:00:00.401771 Performance: 35.363 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-09 05:50:30,911 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 140.09 5674.7 15354 -9679.2 -9679.2 12.951 12.955 5.9212 95739 2024-05-09 05:51:10,517 INFO [main.py:798]
{rank 0/64} MD step = 262200 step time: 00:00:00.389156 Performance: 35.364 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 05:51:19,854 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 139.1 5604.8 15246 -9641 -9641 12.957 12.961 5.9217 95798 2024-05-09 05:51:59,474 INFO [main.py:798]
{rank 0/64} MD step = 262300 step time: 00:00:00.415932 Performance: 35.364 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 05:52:07,737 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 140.62 5724.2 15412 -9687.8 -9687.8 12.963 12.966 5.9248 95805 2024-05-09 05:52:48,911 INFO [main.py:798]
{rank 0/64} MD step = 262400 step time: 00:00:00.390322 Performance: 35.364 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 05:52:55,305 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 140.1 5633.8 15355 -9721.6 -9721.6 12.972 12.972 5.9261 95835 2024-05-09 05:53:35,572 INFO [main.py:798]
{rank 0/64} MD step = 262500 step time: 00:00:00.397497 Performance: 35.364 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 05:53:42,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262500 52500 139.81 5644.1 15324 -9679.6 -9679.6 12.977 12.977 5.9282 95882 2024-05-09 05:54:21,908 INFO [main.py:798]
{rank 0/64} MD step = 262600 step time: 00:00:00.373963 Performance: 35.365 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 05:54:29,127 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 141.71 5903.2 15531 -9628.2 -9628.2 12.98 12.982 5.9312 95935 2024-05-09 05:55:07,753 INFO [main.py:798]
{rank 0/64} MD step = 262700 step time: 00:00:00.360704 Performance: 35.366 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 05:55:17,576 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 142.01 5803.9 15565 -9760.8 -9760.8 12.984 12.986 5.9332 95937 2024-05-09 05:55:57,897 INFO [main.py:798]
{rank 0/64} MD step = 262800 step time: 00:00:00.437012 Performance: 35.366 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 05:56:04,328 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 138.97 5450.2 15231 -9780.9 -9780.9 12.989 12.99 5.9366 96012 2024-05-09 05:56:42,871 INFO [main.py:798]
{rank 0/64} MD step = 262900 step time: 00:00:00.355978 Performance: 35.367 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 05:56:48,153 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 140.55 5643 15404 -9761.2 -9761.2 12.995 12.996 5.9382 96034 2024-05-09 05:57:29,231 INFO [main.py:798]
{rank 0/64} MD step = 263000 step time: 00:00:00.357268 Performance: 35.367 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 05:57:35,246 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 141.49 5763.2 15507 -9743.8 -9743.8 13 13.001 5.9393 96088 2024-05-09 05:58:14,198 INFO [main.py:798]
{rank 0/64} MD step = 263100 step time: 00:00:00.334919 Performance: 35.368 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 05:58:25,807 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 141.07 5682.6 15462 -9778.9 -9778.9 13.005 13.007 5.9423 96120 2024-05-09 05:59:06,408 INFO [main.py:798]
{rank 0/64} MD step = 263200 step time: 00:00:00.361718 Performance: 35.367 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 05:59:12,736 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 140.24 5683.3 15370 -9686.7 -9686.7 13.009 13.011 5.9461 96144 2024-05-09 05:59:53,227 INFO [main.py:798]
{rank 0/64} MD step = 263300 step time: 00:00:00.367040 Performance: 35.368 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 05:59:59,445 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 139.6 5759.2 15300 -9540.7 -9540.7 13.015 13.018 5.9463 96193 2024-05-09 06:00:38,767 INFO [main.py:798]
{rank 0/64} MD step = 263400 step time: 00:00:00.350329 Performance: 35.369 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 06:00:44,749 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 138.98 5531.3 15233 -9701.3 -9701.3 13.023 13.024 5.9492 96205 2024-05-09 06:01:21,251 INFO [main.py:798]
{rank 0/64} MD step = 263500 step time: 00:00:00.356035 Performance: 35.371 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 06:01:27,261 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 139.88 5692.9 15331 -9637.6 -9637.6 13.029 13.03 5.952 96240 2024-05-09 06:02:06,405 INFO [main.py:798]
{rank 0/64} MD step = 263600 step time: 00:00:00.347347 Performance: 35.372 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-09 06:02:12,507 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 139.61 5624.2 15301 -9676.9 -9676.9 13.033 13.035 5.9539 96269 2024-05-09 06:02:51,922 INFO [main.py:798]
{rank 0/64} MD step = 263700 step time: 00:00:00.388106 Performance: 35.373 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-09 06:02:58,341 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 139.04 5610.8 15238 -9627.6 -9627.6 13.037 13.041 5.9566 96312 2024-05-09 06:03:37,165 INFO [main.py:798]
{rank 0/64} MD step = 263800 step time: 00:00:00.384086 Performance: 35.374 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-09 06:03:43,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263800 52760 139.86 5820.5 15328 -9507.9 -9507.9 13.043 13.047 5.9589 96359 2024-05-09 06:04:23,835 INFO [main.py:798]
{rank 0/64} MD step = 263900 step time: 00:00:00.371044 Performance: 35.374 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-09 06:04:29,403 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 139.87 5761.1 15330 -9569.3 -9569.3 13.047 13.052 5.9609 96384 2024-05-09 06:05:07,372 INFO [main.py:798]
{rank 0/64} MD step = 264000 step time: 00:00:00.370627 Performance: 35.376 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-09 06:05:11,789 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 142.48 5831.8 15616 -9784.6 -9784.6 13.052 13.058 5.9623 96427 2024-05-09 06:05:51,202 INFO [main.py:798]
{rank 0/64} MD step = 264100 step time: 00:00:00.369633 Performance: 35.377 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-09 06:06:00,102 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 139.41 5598.4 15280 -9681.3 -9681.3 13.057 13.062 5.966 96481 2024-05-09 06:06:38,800 INFO [main.py:798]
{rank 0/64} MD step = 264200 step time: 00:00:00.380646 Performance: 35.377 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-09 06:06:44,991 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 142.1 6066 15575 -9508.7 -9508.7 13.062 13.065 5.9696 96539 2024-05-09 06:07:24,381 INFO [main.py:798]
{rank 0/64} MD step = 264300 step time: 00:00:00.397817 Performance: 35.378 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-09 06:07:30,106 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 139.64 5634.9 15305 -9670 -9670 13.068 13.069 5.9695 96542 2024-05-09 06:08:10,109 INFO [main.py:798]
{rank 0/64} MD step = 264400 step time: 00:00:00.419591 Performance: 35.379 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-09 06:08:16,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264400 52880 141.84 5955 15545 -9590.5 -9590.5 13.072 13.072 5.9704 96598 2024-05-09 06:08:54,992 INFO [main.py:798]
{rank 0/64} MD step = 264500 step time: 00:00:00.379689 Performance: 35.380 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-09 06:09:00,095 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 139.7 5695.7 15311 -9615.2 -9615.2 13.077 13.076 5.9737 96612 2024-05-09 06:09:41,288 INFO [main.py:798]
{rank 0/64} MD step = 264600 step time: 00:00:00.405327 Performance: 35.381 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 06:09:47,364 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 140.63 5636.6 15413 -9776.5 -9776.5 13.08 13.081 5.9757 96647 2024-05-09 06:10:25,835 INFO [main.py:798]
{rank 0/64} MD step = 264700 step time: 00:00:00.400400 Performance: 35.382 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 06:10:30,840 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 140.32 5695.2 15379 -9683.9 -9683.9 13.084 13.084 5.9793 96692 2024-05-09 06:11:10,106 INFO [main.py:798]
{rank 0/64} MD step = 264800 step time: 00:00:00.413418 Performance: 35.383 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 06:11:17,503 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 138.66 5433.2 15198 -9764.4 -9764.4 13.09 13.089 5.9826 96715 2024-05-09 06:11:56,946 INFO [main.py:798]
{rank 0/64} MD step = 264900 step time: 00:00:00.403272 Performance: 35.384 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 06:12:03,091 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 138.53 5411.7 15183 -9771.7 -9771.7 13.094 13.093 5.9847 96761 2024-05-09 06:12:43,747 INFO [main.py:798]
{rank 0/64} MD step = 265000 step time: 00:00:00.489334 Performance: 35.384 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 06:12:49,816 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 142.1 5823.2 15575 -9751.6 -9751.6 13.099 13.097 5.989 96796 2024-05-09 06:13:28,758 INFO [main.py:798]
{rank 0/64} MD step = 265100 step time: 00:00:00.371197 Performance: 35.385 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 06:13:33,094 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 140.92 5891.4 15445 -9553.6 -9553.6 13.103 13.103 5.9918 96834 2024-05-09 06:14:13,498 INFO [main.py:798]
{rank 0/64} MD step = 265200 step time: 00:00:00.375889 Performance: 35.387 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 06:14:19,445 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 139.9 5612.9 15333 -9720 -9720 13.106 13.106 5.9936 96846 2024-05-09 06:14:58,319 INFO [main.py:798]
{rank 0/64} MD step = 265300 step time: 00:00:00.374331 Performance: 35.388 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 06:15:05,395 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 140.44 5671.5 15392 -9720.5 -9720.5 13.112 13.112 5.997 96894 2024-05-09 06:15:44,345 INFO [main.py:798]
{rank 0/64} MD step = 265400 step time: 00:00:00.390371 Performance: 35.388 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 06:15:50,636 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 138.01 5393.8 15126 -9732.4 -9732.4 13.116 13.114 6 96955 2024-05-09 06:16:29,422 INFO [main.py:798]
{rank 0/64} MD step = 265500 step time: 00:00:00.397995 Performance: 35.389 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 06:16:36,271 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 140.43 5602.4 15391 -9788.6 -9788.6 13.121 13.119 6.0029 97001 2024-05-09 06:17:16,473 INFO [main.py:798]
{rank 0/64} MD step = 265600 step time: 00:00:00.427540 Performance: 35.390 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 06:17:22,174 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 138.35 5401.6 15163 -9761.7 -9761.7 13.125 13.124 6.0049 97020 2024-05-09 06:18:00,740 INFO [main.py:798]
{rank 0/64} MD step = 265700 step time: 00:00:00.372207 Performance: 35.391 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 06:18:08,166 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 141.55 5839.8 15515 -9674.8 -9674.8 13.13 13.129 6.008 97063 2024-05-09 06:18:46,952 INFO [main.py:798]
{rank 0/64} MD step = 265800 step time: 00:00:00.395503 Performance: 35.392 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 06:18:55,045 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 139.66 5677.1 15307 -9629.7 -9629.7 13.134 13.133 6.0101 97101 2024-05-09 06:19:34,318 INFO [main.py:798]
{rank 0/64} MD step = 265900 step time: 00:00:00.406582 Performance: 35.392 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 06:19:40,597 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 142.01 5928 15564 -9636.3 -9636.3 13.14 13.139 6.0115 97143 2024-05-09 06:20:19,919 INFO [main.py:798]
{rank 0/64} MD step = 266000 step time: 00:00:00.396584 Performance: 35.393 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 06:20:25,548 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 140.24 5620.4 15370 -9749.9 -9749.9 13.145 13.145 6.0134 97135 2024-05-09 06:21:03,971 INFO [main.py:798]
{rank 0/64} MD step = 266100 step time: 00:00:00.398165 Performance: 35.394 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 06:21:10,492 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 141.26 5703.7 15482 -9778.8 -9778.8 13.15 13.15 6.0161 97228 2024-05-09 06:21:50,252 INFO [main.py:798]
{rank 0/64} MD step = 266200 step time: 00:00:00.428966 Performance: 35.395 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 06:21:57,273 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 139.54 5496.3 15293 -9797 -9797 13.153 13.153 6.0178 97240 2024-05-09 06:22:34,021 INFO [main.py:798]
{rank 0/64} MD step = 266300 step time: 00:00:00.373556 Performance: 35.397 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 06:22:43,377 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 140.29 5450 15376 -9926.4 -9926.4 13.159 13.158 6.0205 97275 2024-05-09 06:23:22,456 INFO [main.py:798]
{rank 0/64} MD step = 266400 step time: 00:00:00.375216 Performance: 35.397 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 06:23:29,159 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 138.82 5405.4 15215 -9809.9 -9809.9 13.163 13.162 6.0246 97299 2024-05-09 06:24:08,495 INFO [main.py:798]
{rank 0/64} MD step = 266500 step time: 00:00:00.385733 Performance: 35.397 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 06:24:16,252 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 141 5644.5 15454 -9809.5 -9809.5 13.17 13.167 6.0277 97389 2024-05-09 06:24:55,511 INFO [main.py:798]
{rank 0/64} MD step = 266600 step time: 00:00:00.374244 Performance: 35.398 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-09 06:25:02,642 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 141.47 5877 15505 -9628.1 -9628.1 13.174 13.171 6.0293 97375 2024-05-09 06:25:42,671 INFO [main.py:798]
{rank 0/64} MD step = 266700 step time: 00:00:00.386296 Performance: 35.398 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:25:48,782 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 139.94 5721.8 15337 -9615.7 -9615.7 13.179 13.178 6.0317 97444 2024-05-09 06:26:27,585 INFO [main.py:798]
{rank 0/64} MD step = 266800 step time: 00:00:00.400467 Performance: 35.399 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:26:34,967 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 139.17 5624.2 15253 -9628.6 -9628.6 13.185 13.181 6.0325 97496 2024-05-09 06:27:15,372 INFO [main.py:798]
{rank 0/64} MD step = 266900 step time: 00:00:00.381861 Performance: 35.400 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:27:21,896 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 140.46 5747.9 15394 -9646.2 -9646.2 13.192 13.186 6.0339 97513 2024-05-09 06:28:02,333 INFO [main.py:798]
{rank 0/64} MD step = 267000 step time: 00:00:00.409872 Performance: 35.400 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:28:09,177 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 139.03 5350.7 15238 -9887.1 -9887.1 13.197 13.19 6.0343 97538 2024-05-09 06:28:48,638 INFO [main.py:798]
{rank 0/64} MD step = 267100 step time: 00:00:00.407704 Performance: 35.401 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:28:53,807 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 138.34 5510.6 15162 -9651.9 -9651.9 13.204 13.196 6.0385 97604 2024-05-09 06:29:34,681 INFO [main.py:798]
{rank 0/64} MD step = 267200 step time: 00:00:00.407266 Performance: 35.402 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:29:42,407 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 140.64 5675.3 15414 -9739.2 -9739.2 13.21 13.2 6.0412 97610 2024-05-09 06:30:21,255 INFO [main.py:798]
{rank 0/64} MD step = 267300 step time: 00:00:00.403703 Performance: 35.402 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:30:27,460 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 142.17 5866.8 15582 -9714.8 -9714.8 13.214 13.206 6.0424 97628 2024-05-09 06:31:04,899 INFO [main.py:798]
{rank 0/64} MD step = 267400 step time: 00:00:00.372096 Performance: 35.404 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:31:13,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267400 53480 141.24 5733.7 15481 -9746.8 -9746.8 13.217 13.212 6.0452 97674 2024-05-09 06:31:53,138 INFO [main.py:798]
{rank 0/64} MD step = 267500 step time: 00:00:00.401398 Performance: 35.404 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:31:59,758 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 141.76 5894.9 15538 -9642.6 -9642.6 13.222 13.218 6.0474 97717 2024-05-09 06:32:37,342 INFO [main.py:798]
{rank 0/64} MD step = 267600 step time: 00:00:00.367642 Performance: 35.405 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:32:43,180 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267600 53520 142.12 5795.2 15576 -9781.2 -9781.2 13.228 13.225 6.0487 97731 2024-05-09 06:33:20,776 INFO [main.py:798]
{rank 0/64} MD step = 267700 step time: 00:00:00.383205 Performance: 35.406 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:33:27,165 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 139.28 5625.6 15265 -9639.6 -9639.6 13.232 13.229 6.0513 97789 2024-05-09 06:34:06,197 INFO [main.py:798]
{rank 0/64} MD step = 267800 step time: 00:00:00.398000 Performance: 35.407 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:34:13,037 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 138.72 5575.2 15204 -9628.4 -9628.4 13.236 13.236 6.0547 97803 2024-05-09 06:34:50,758 INFO [main.py:798]
{rank 0/64} MD step = 267900 step time: 00:00:00.390701 Performance: 35.409 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:34:56,826 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 139.77 5681.6 15319 -9637.1 -9637.1 13.242 13.241 6.0573 97874 2024-05-09 06:35:36,405 INFO [main.py:798]
{rank 0/64} MD step = 268000 step time: 00:00:00.392465 Performance: 35.409 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:35:50,719 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 139.27 5525.8 15264 -9737.8 -9737.8 13.249 13.244 6.0601 97861 2024-05-09 06:36:30,798 INFO [main.py:798]
{rank 0/64} MD step = 268100 step time: 00:00:00.370096 Performance: 35.408 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:36:37,053 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 139.94 5659.6 15338 -9678.4 -9678.4 13.254 13.25 6.0616 97903 2024-05-09 06:37:18,047 INFO [main.py:798]
{rank 0/64} MD step = 268200 step time: 00:00:00.365582 Performance: 35.408 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:37:23,670 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 140.58 5598.1 15407 -9809.3 -9809.3 13.259 13.255 6.0643 97927 2024-05-09 06:38:03,915 INFO [main.py:798]
{rank 0/64} MD step = 268300 step time: 00:00:00.393404 Performance: 35.409 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:38:09,984 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 143.41 5935.8 15718 -9782.1 -9782.1 13.262 13.26 6.0671 97977 2024-05-09 06:38:48,768 INFO [main.py:798]
{rank 0/64} MD step = 268400 step time: 00:00:00.404596 Performance: 35.410 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:38:54,989 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 140.22 5809.1 15369 -9559.5 -9559.5 13.268 13.267 6.0703 98006 2024-05-09 06:39:33,391 INFO [main.py:798]
{rank 0/64} MD step = 268500 step time: 00:00:00.405107 Performance: 35.411 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:39:40,378 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268500 53700 141.94 5839.7 15557 -9716.9 -9716.9 13.272 13.272 6.0734 98028 2024-05-09 06:40:17,652 INFO [main.py:798]
{rank 0/64} MD step = 268600 step time: 00:00:00.357841 Performance: 35.413 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:40:24,258 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 139.65 5689.7 15306 -9616 -9616 13.276 13.276 6.0743 98096 2024-05-09 06:41:03,602 INFO [main.py:798]
{rank 0/64} MD step = 268700 step time: 00:00:00.411972 Performance: 35.413 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:41:09,475 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 140.86 5616.1 15439 -9822.6 -9822.6 13.282 13.28 6.0765 98072 2024-05-09 06:41:48,602 INFO [main.py:798]
{rank 0/64} MD step = 268800 step time: 00:00:00.449476 Performance: 35.414 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:41:59,016 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268800 53760 141.63 5819.6 15523 -9703.6 -9703.6 13.288 13.284 6.08 98134 2024-05-09 06:42:36,311 INFO [main.py:798]
{rank 0/64} MD step = 268900 step time: 00:00:00.391473 Performance: 35.415 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-09 06:42:43,089 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 140.49 5562.4 15398 -9835.4 -9835.4 13.293 13.29 6.0836 98164 2024-05-09 06:43:21,195 INFO [main.py:798]
{rank 0/64} MD step = 269000 step time: 00:00:00.384478 Performance: 35.416 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-09 06:43:29,964 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 141.84 5810.2 15546 -9735.7 -9735.7 13.297 13.294 6.0837 98232 2024-05-09 06:44:07,619 INFO [main.py:798]
{rank 0/64} MD step = 269100 step time: 00:00:00.358545 Performance: 35.416 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-09 06:44:12,699 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 141.13 5653 15468 -9814.6 -9814.6 13.301 13.299 6.087 98232 2024-05-09 06:44:52,271 INFO [main.py:798]
{rank 0/64} MD step = 269200 step time: 00:00:00.373441 Performance: 35.417 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-09 06:44:59,550 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 141.89 5939 15551 -9612.2 -9612.2 13.306 13.303 6.0902 98282 2024-05-09 06:45:38,921 INFO [main.py:798]
{rank 0/64} MD step = 269300 step time: 00:00:00.380007 Performance: 35.418 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-09 06:45:45,224 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 140.6 5850.9 15410 -9559.4 -9559.4 13.311 13.308 6.0917 98351 2024-05-09 06:46:24,426 INFO [main.py:798]
{rank 0/64} MD step = 269400 step time: 00:00:00.372092 Performance: 35.419 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-09 06:46:35,987 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 141.8 5848 15541 -9693.2 -9693.2 13.316 13.311 6.0937 98367 2024-05-09 06:47:14,340 INFO [main.py:798]
{rank 0/64} MD step = 269500 step time: 00:00:00.405658 Performance: 35.419 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-09 06:47:20,477 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 141.37 5746.1 15495 -9748.5 -9748.5 13.32 13.317 6.0976 98390 2024-05-09 06:47:59,970 INFO [main.py:798]
{rank 0/64} MD step = 269600 step time: 00:00:00.383142 Performance: 35.419 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-09 06:48:06,406 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 141.12 5688.7 15467 -9778.3 -9778.3 13.324 13.319 6.0976 98395 2024-05-09 06:48:45,407 INFO [main.py:798]
{rank 0/64} MD step = 269700 step time: 00:00:00.384548 Performance: 35.420 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-09 06:48:51,909 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 139.09 5502.5 15244 -9741.8 -9741.8 13.328 13.323 6.1004 98439 2024-05-09 06:49:30,475 INFO [main.py:798]
{rank 0/64} MD step = 269800 step time: 00:00:00.383701 Performance: 35.421 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-09 06:49:35,322 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 137.99 5416.4 15124 -9707.2 -9707.2 13.332 13.329 6.1024 98493 2024-05-09 06:50:15,194 INFO [main.py:798]
{rank 0/64} MD step = 269900 step time: 00:00:00.395449 Performance: 35.422 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-09 06:50:21,197 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 139.73 5504.1 15314 -9810.1 -9810.1 13.338 13.335 6.1047 98539 2024-05-09 06:50:59,624 INFO [main.py:798]
{rank 0/64} MD step = 270000 step time: 00:00:00.425010 Performance: 35.424 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-09 06:51:05,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270000 54000 140.52 5688.2 15401 -9712.5 -9712.5 13.343 13.341 6.1061 98588 2024-05-09 06:51:44,022 INFO [main.py:798]
{rank 0/64} MD step = 270100 step time: 00:00:00.404127 Performance: 35.425 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-09 06:51:50,351 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 139.34 5557.6 15272 -9714.7 -9714.7 13.347 13.346 6.1074 98572 2024-05-09 06:52:30,055 INFO [main.py:798]
{rank 0/64} MD step = 270200 step time: 00:00:00.383976 Performance: 35.426 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-09 06:52:36,495 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 140.35 5725.6 15382 -9656.8 -9656.8 13.354 13.351 6.1115 98654 2024-05-09 06:53:17,007 INFO [main.py:798]
{rank 0/64} MD step = 270300 step time: 00:00:00.410375 Performance: 35.426 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-09 06:53:22,546 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 140.27 5580.7 15374 -9793.2 -9793.2 13.358 13.355 6.1162 98627 2024-05-09 06:54:02,152 INFO [main.py:798]
{rank 0/64} MD step = 270400 step time: 00:00:00.378510 Performance: 35.427 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-09 06:54:08,309 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 140.13 5642.8 15358 -9715.1 -9715.1 13.363 13.361 6.1188 98700 2024-05-09 06:54:46,431 INFO [main.py:798]
{rank 0/64} MD step = 270500 step time: 00:00:00.375366 Performance: 35.428 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-09 06:54:53,070 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 140.68 5797.8 15419 -9621.3 -9621.3 13.369 13.366 6.1197 98723 2024-05-09 06:55:35,419 INFO [main.py:798]
{rank 0/64} MD step = 270600 step time: 00:00:00.395239 Performance: 35.428 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-09 06:55:42,297 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 139.24 5564.2 15261 -9696.6 -9696.6 13.374 13.371 6.1214 98764 2024-05-09 06:56:22,117 INFO [main.py:798]
{rank 0/64} MD step = 270700 step time: 00:00:00.434606 Performance: 35.429 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-09 06:56:29,510 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 138.45 5422.3 15174 -9751.8 -9751.8 13.379 13.376 6.1213 98820 2024-05-09 06:57:09,195 INFO [main.py:798]
{rank 0/64} MD step = 270800 step time: 00:00:00.380830 Performance: 35.429 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-09 06:57:16,626 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 141.26 5913.5 15483 -9569.3 -9569.3 13.383 13.38 6.1255 98845 2024-05-09 06:57:54,627 INFO [main.py:798]
{rank 0/64} MD step = 270900 step time: 00:00:00.388299 Performance: 35.430 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-09 06:58:01,769 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 136.31 5287.6 14940 -9652.6 -9652.6 13.388 13.385 6.1268 98895 2024-05-09 06:58:40,823 INFO [main.py:798]
{rank 0/64} MD step = 271000 step time: 00:00:00.414680 Performance: 35.431 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-09 06:58:46,549 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 138.47 5545.6 15177 -9631 -9631 13.393 13.388 6.1298 98955 2024-05-09 06:59:25,799 INFO [main.py:798]
{rank 0/64} MD step = 271100 step time: 00:00:00.401739 Performance: 35.432 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-09 06:59:30,360 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 138.66 5560.8 15197 -9636.1 -9636.1 13.399 13.394 6.133 98952 2024-05-09 07:00:10,431 INFO [main.py:798]
{rank 0/64} MD step = 271200 step time: 00:00:00.379425 Performance: 35.433 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 07:00:16,417 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 138.6 5598.6 15191 -9591.9 -9591.9 13.406 13.397 6.1335 99023 2024-05-09 07:00:54,481 INFO [main.py:798]
{rank 0/64} MD step = 271300 step time: 00:00:00.368117 Performance: 35.434 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 07:01:01,269 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 140.63 5757.2 15413 -9655.9 -9655.9 13.412 13.4 6.1355 99039 2024-05-09 07:01:40,471 INFO [main.py:798]
{rank 0/64} MD step = 271400 step time: 00:00:00.403129 Performance: 35.435 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 07:01:46,087 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 139.75 5669.1 15317 -9647.9 -9647.9 13.417 13.405 6.1393 99091 2024-05-09 07:02:25,399 INFO [main.py:798]
{rank 0/64} MD step = 271500 step time: 00:00:00.374482 Performance: 35.436 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 07:02:30,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271500 54300 139.64 5603.5 15305 -9701.6 -9701.6 13.422 13.409 6.1407 99150 2024-05-09 07:03:10,493 INFO [main.py:798]
{rank 0/64} MD step = 271600 step time: 00:00:00.396199 Performance: 35.437 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 07:03:17,028 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 138.79 5553.3 15211 -9658.2 -9658.2 13.427 13.413 6.144 99182 2024-05-09 07:03:56,930 INFO [main.py:798]
{rank 0/64} MD step = 271700 step time: 00:00:00.397375 Performance: 35.437 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 07:04:03,642 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 140.85 5626.7 15437 -9810.6 -9810.6 13.433 13.416 6.1478 99197 2024-05-09 07:04:42,230 INFO [main.py:798]
{rank 0/64} MD step = 271800 step time: 00:00:00.398862 Performance: 35.438 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 07:04:48,772 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271800 54360 142.74 5914.9 15644 -9729.3 -9729.3 13.437 13.421 6.1519 99229 2024-05-09 07:05:26,383 INFO [main.py:798]
{rank 0/64} MD step = 271900 step time: 00:00:00.381012 Performance: 35.440 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 07:05:33,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271900 54380 138.78 5560.5 15210 -9650 -9650 13.442 13.425 6.1537 99280 2024-05-09 07:06:12,712 INFO [main.py:798]
{rank 0/64} MD step = 272000 step time: 00:00:00.354075 Performance: 35.440 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 07:06:20,289 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 139.05 5647.6 15240 -9592.3 -9592.3 13.447 13.428 6.1558 99326 2024-05-09 07:06:59,757 INFO [main.py:798]
{rank 0/64} MD step = 272100 step time: 00:00:00.351146 Performance: 35.441 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 07:07:06,140 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 139.28 5629.1 15265 -9636.2 -9636.2 13.454 13.432 6.1569 99354 2024-05-09 07:07:45,835 INFO [main.py:798]
{rank 0/64} MD step = 272200 step time: 00:00:00.382184 Performance: 35.441 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 07:07:51,609 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 138.51 5451.1 15181 -9729.7 -9729.7 13.46 13.437 6.16 99382 2024-05-09 07:08:31,625 INFO [main.py:798]
{rank 0/64} MD step = 272300 step time: 00:00:00.427605 Performance: 35.442 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 07:08:37,395 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 140.99 5719 15452 -9733.3 -9733.3 13.463 13.442 6.1631 99405 2024-05-09 07:09:15,358 INFO [main.py:798]
{rank 0/64} MD step = 272400 step time: 00:00:00.424620 Performance: 35.444 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 07:09:21,465 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 140.54 5715.2 15404 -9688.3 -9688.3 13.466 13.446 6.1658 99476 2024-05-09 07:09:59,132 INFO [main.py:798]
{rank 0/64} MD step = 272500 step time: 00:00:00.370603 Performance: 35.445 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 07:10:03,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272500 54500 137.2 5436.8 15038 -9600.7 -9600.7 13.47 13.451 6.1669 99485 2024-05-09 07:10:43,672 INFO [main.py:798]
{rank 0/64} MD step = 272600 step time: 00:00:00.384279 Performance: 35.446 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 07:10:49,581 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 139.16 5521 15252 -9730.6 -9730.6 13.474 13.454 6.1683 99495 2024-05-09 07:11:29,128 INFO [main.py:798]
{rank 0/64} MD step = 272700 step time: 00:00:00.399097 Performance: 35.447 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 07:11:35,293 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 138.76 5397.8 15208 -9809.9 -9809.9 13.479 13.459 6.1703 99549 2024-05-09 07:12:13,443 INFO [main.py:798]
{rank 0/64} MD step = 272800 step time: 00:00:00.383476 Performance: 35.448 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 07:12:19,271 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 138.97 5451.5 15232 -9780.2 -9780.2 13.485 13.465 6.1707 99574 2024-05-09 07:12:57,695 INFO [main.py:798]
{rank 0/64} MD step = 272900 step time: 00:00:00.396615 Performance: 35.449 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-09 07:13:03,950 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 139.16 5599.3 15252 -9652.7 -9652.7 13.49 13.47 6.1739 99618 2024-05-09 07:13:41,408 INFO [main.py:798]
{rank 0/64} MD step = 273000 step time: 00:00:00.388447 Performance: 35.451 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:13:47,682 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 137.42 5431.4 15062 -9630.2 -9630.2 13.495 13.476 6.1788 99671 2024-05-09 07:14:27,866 INFO [main.py:798]
{rank 0/64} MD step = 273100 step time: 00:00:00.416399 Performance: 35.451 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:14:32,377 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 139.56 5637.5 15296 -9658.4 -9658.4 13.5 13.481 6.1823 99700 2024-05-09 07:15:12,077 INFO [main.py:798]
{rank 0/64} MD step = 273200 step time: 00:00:00.374440 Performance: 35.452 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:15:25,273 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 139.09 5495.5 15244 -9748.6 -9748.6 13.504 13.487 6.1845 99709 2024-05-09 07:16:03,882 INFO [main.py:798]
{rank 0/64} MD step = 273300 step time: 00:00:00.433003 Performance: 35.452 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:16:09,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273300 54660 139.8 5677.5 15322 -9644.3 -9644.3 13.51 13.492 6.1881 99748 2024-05-09 07:16:49,464 INFO [main.py:798]
{rank 0/64} MD step = 273400 step time: 00:00:00.393832 Performance: 35.452 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:16:55,577 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 139.21 5725.2 15258 -9532.4 -9532.4 13.515 13.499 6.191 99800 2024-05-09 07:17:34,666 INFO [main.py:798]
{rank 0/64} MD step = 273500 step time: 00:00:00.366621 Performance: 35.453 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:17:42,607 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 140.36 5652.3 15384 -9731.8 -9731.8 13.521 13.504 6.1941 99835 2024-05-09 07:18:22,000 INFO [main.py:798]
{rank 0/64} MD step = 273600 step time: 00:00:00.425619 Performance: 35.454 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:18:28,013 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 140.24 5593 15371 -9777.8 -9777.8 13.527 13.508 6.196 99842 2024-05-09 07:19:06,780 INFO [main.py:798]
{rank 0/64} MD step = 273700 step time: 00:00:00.407626 Performance: 35.455 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:19:11,762 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 138.91 5585.2 15224 -9639.2 -9639.2 13.531 13.512 6.1994 99897 2024-05-09 07:19:51,903 INFO [main.py:798]
{rank 0/64} MD step = 273800 step time: 00:00:00.389070 Performance: 35.456 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:19:58,222 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 143.58 6086 15736 -9650.3 -9650.3 13.536 13.517 6.2002 99942 2024-05-09 07:20:37,559 INFO [main.py:798]
{rank 0/64} MD step = 273900 step time: 00:00:00.432339 Performance: 35.457 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:20:44,443 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 140.35 5465.1 15383 -9917.9 -9917.9 13.541 13.522 6.2024 99954 2024-05-09 07:21:23,981 INFO [main.py:798]
{rank 0/64} MD step = 274000 step time: 00:00:00.415860 Performance: 35.457 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:21:30,520 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 139.88 5729.1 15331 -9601.5 -9601.5 13.547 13.529 6.2062 1.0002e+05 2024-05-09 07:22:08,618 INFO [main.py:798]
{rank 0/64} MD step = 274100 step time: 00:00:00.387125 Performance: 35.458 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:22:17,055 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 139.48 5552.4 15287 -9734.6 -9734.6 13.553 13.534 6.2071 1.0005e+05 2024-05-09 07:22:55,952 INFO [main.py:798]
{rank 0/64} MD step = 274200 step time: 00:00:00.399215 Performance: 35.459 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:23:00,741 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 140.58 5745.3 15407 -9662.2 -9662.2 13.558 13.542 6.2072 1.0006e+05 2024-05-09 07:23:41,021 INFO [main.py:798]
{rank 0/64} MD step = 274300 step time: 00:00:00.381246 Performance: 35.460 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:23:46,966 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 141.72 5880.2 15532 -9652 -9652 13.562 13.546 6.2104 1.0009e+05 2024-05-09 07:24:25,966 INFO [main.py:798]
{rank 0/64} MD step = 274400 step time: 00:00:00.427641 Performance: 35.461 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:24:32,049 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 139.45 5658.4 15284 -9625.6 -9625.6 13.567 13.55 6.2138 1.0014e+05 2024-05-09 07:25:10,867 INFO [main.py:798]
{rank 0/64} MD step = 274500 step time: 00:00:00.391995 Performance: 35.462 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:25:17,037 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 140.89 5750.4 15442 -9691.2 -9691.2 13.573 13.553 6.2151 1.0016e+05 2024-05-09 07:25:57,672 INFO [main.py:798]
{rank 0/64} MD step = 274600 step time: 00:00:00.368663 Performance: 35.462 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:26:02,660 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 138.74 5574.9 15206 -9631 -9631 13.58 13.559 6.2166 1.0019e+05 2024-05-09 07:26:42,063 INFO [main.py:798]
{rank 0/64} MD step = 274700 step time: 00:00:00.371060 Performance: 35.463 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:26:50,077 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 137.37 5389.7 15056 -9666.4 -9666.4 13.584 13.565 6.2184 1.0025e+05 2024-05-09 07:27:28,389 INFO [main.py:798]
{rank 0/64} MD step = 274800 step time: 00:00:00.388048 Performance: 35.464 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:27:34,501 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 138.19 5380.7 15146 -9764.9 -9764.9 13.588 13.569 6.2187 1.0027e+05 2024-05-09 07:28:13,321 INFO [main.py:798]
{rank 0/64} MD step = 274900 step time: 00:00:00.387138 Performance: 35.465 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:28:20,170 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 139.39 5606.6 15278 -9671 -9671 13.592 13.573 6.2196 1.0029e+05 2024-05-09 07:28:59,544 INFO [main.py:798]
{rank 0/64} MD step = 275000 step time: 00:00:00.407583 Performance: 35.466 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:29:05,258 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 140.06 5642.3 15351 -9708.2 -9708.2 13.599 13.58 6.2238 1.0033e+05 2024-05-09 07:29:44,664 INFO [main.py:798]
{rank 0/64} MD step = 275100 step time: 00:00:00.390645 Performance: 35.467 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-09 07:29:51,083 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 141.35 5750.8 15492 -9741.3 -9741.3 13.603 13.585 6.2252 1.0035e+05 2024-05-09 07:30:29,426 INFO [main.py:798]
{rank 0/64} MD step = 275200 step time: 00:00:00.412301 Performance: 35.468 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-09 07:30:33,270 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 139.8 5747.5 15322 -9574.7 -9574.7 13.608 13.591 6.2273 1.0041e+05 2024-05-09 07:31:12,706 INFO [main.py:798]
{rank 0/64} MD step = 275300 step time: 00:00:00.462674 Performance: 35.469 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-09 07:31:18,590 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 140.13 5537.3 15359 -9821.6 -9821.6 13.614 13.596 6.2285 1.004e+05 2024-05-09 07:31:58,281 INFO [main.py:798]
{rank 0/64} MD step = 275400 step time: 00:00:00.381262 Performance: 35.470 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-09 07:32:02,708 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 140.34 5714.1 15382 -9667.4 -9667.4 13.62 13.6 6.23 1.0042e+05 2024-05-09 07:32:43,290 INFO [main.py:798]
{rank 0/64} MD step = 275500 step time: 00:00:00.395370 Performance: 35.471 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-09 07:32:51,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275500 55100 138.04 5531 15129 -9597.9 -9597.9 13.624 13.604 6.232 1.005e+05 2024-05-09 07:33:30,084 INFO [main.py:798]
{rank 0/64} MD step = 275600 step time: 00:00:00.400190 Performance: 35.471 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-09 07:33:36,740 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 139.55 5655.4 15295 -9639.9 -9639.9 13.628 13.607 6.2347 1.0055e+05 2024-05-09 07:34:16,196 INFO [main.py:798]
{rank 0/64} MD step = 275700 step time: 00:00:00.391522 Performance: 35.472 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-09 07:34:22,767 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 141.09 5770 15464 -9693.9 -9693.9 13.633 13.611 6.2375 1.0056e+05 2024-05-09 07:35:00,253 INFO [main.py:798]
{rank 0/64} MD step = 275800 step time: 00:00:00.370064 Performance: 35.473 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-09 07:35:06,028 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 139.67 5612.9 15308 -9695.3 -9695.3 13.637 13.617 6.2404 1.0059e+05 2024-05-09 07:35:46,121 INFO [main.py:798]
{rank 0/64} MD step = 275900 step time: 00:00:00.411631 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-09 07:35:52,109 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 137.73 5565.7 15095 -9529.4 -9529.4 13.642 13.623 6.2422 1.0065e+05 2024-05-09 07:36:34,153 INFO [main.py:798]
{rank 0/64} MD step = 276000 step time: 00:00:00.391948 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-09 07:36:40,806 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 139.27 5673.4 15264 -9590.8 -9590.8 13.647 13.629 6.2436 1.0065e+05 2024-05-09 07:37:19,470 INFO [main.py:798]
{rank 0/64} MD step = 276100 step time: 00:00:00.394042 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-09 07:37:28,926 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 140.33 5737.1 15380 -9643.1 -9643.1 13.651 13.632 6.2445 1.0071e+05 2024-05-09 07:38:08,169 INFO [main.py:798]
{rank 0/64} MD step = 276200 step time: 00:00:00.389289 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-09 07:38:13,567 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 139.61 5466.2 15302 -9835.5 -9835.5 13.657 13.637 6.2486 1.0076e+05 2024-05-09 07:38:52,861 INFO [main.py:798]
{rank 0/64} MD step = 276300 step time: 00:00:00.366606 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-09 07:38:58,864 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 138.73 5501.9 15205 -9703.5 -9703.5 13.661 13.641 6.2502 1.0079e+05 2024-05-09 07:39:36,887 INFO [main.py:798]
{rank 0/64} MD step = 276400 step time: 00:00:00.406780 Performance: 35.477 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-09 07:39:43,060 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 137.72 5462.2 15094 -9632 -9632 13.666 13.648 6.252 1.0079e+05 2024-05-09 07:40:24,465 INFO [main.py:798]
{rank 0/64} MD step = 276500 step time: 00:00:00.393520 Performance: 35.478 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-09 07:40:31,053 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 139.73 5647.6 15315 -9667.4 -9667.4 13.672 13.653 6.2539 1.0083e+05 2024-05-09 07:41:11,086 INFO [main.py:798]
{rank 0/64} MD step = 276600 step time: 00:00:00.374089 Performance: 35.478 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-09 07:41:16,102 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 141.2 5705.2 15475 -9770.2 -9770.2 13.678 13.656 6.2563 1.0088e+05 2024-05-09 07:41:53,861 INFO [main.py:798]
{rank 0/64} MD step = 276700 step time: 00:00:00.383644 Performance: 35.480 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-09 07:42:01,044 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 139.65 5568.8 15306 -9736.9 -9736.9 13.684 13.663 6.2592 1.009e+05 2024-05-09 07:42:38,969 INFO [main.py:798]
{rank 0/64} MD step = 276800 step time: 00:00:00.385527 Performance: 35.481 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-09 07:42:44,913 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 139.95 5679.7 15339 -9658.9 -9658.9 13.69 13.669 6.2584 1.0092e+05 2024-05-09 07:43:22,819 INFO [main.py:798]
{rank 0/64} MD step = 276900 step time: 00:00:00.389116 Performance: 35.482 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-09 07:43:30,446 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 140.32 5651.3 15380 -9728.3 -9728.3 13.695 13.675 6.261 1.0095e+05 2024-05-09 07:44:09,712 INFO [main.py:798]
{rank 0/64} MD step = 277000 step time: 00:00:00.437647 Performance: 35.483 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-09 07:44:15,292 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 142.19 5849.4 15584 -9735 -9735 13.701 13.68 6.2614 1.0099e+05 2024-05-09 07:44:53,306 INFO [main.py:798]
{rank 0/64} MD step = 277100 step time: 00:00:00.374477 Performance: 35.484 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-09 07:44:59,411 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 140.11 5676.8 15357 -9679.7 -9679.7 13.704 13.685 6.263 1.0103e+05 2024-05-09 07:45:38,711 INFO [main.py:798]
{rank 0/64} MD step = 277200 step time: 00:00:00.380228 Performance: 35.485 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-09 07:45:44,948 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 138.54 5645.7 15184 -9538.4 -9538.4 13.709 13.69 6.2647 1.0106e+05 2024-05-09 07:46:25,881 INFO [main.py:798]
{rank 0/64} MD step = 277300 step time: 00:00:00.382217 Performance: 35.485 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-09 07:46:32,964 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 139.69 5579.4 15310 -9731 -9731 13.716 13.696 6.2684 1.0108e+05 2024-05-09 07:47:12,079 INFO [main.py:798]
{rank 0/64} MD step = 277400 step time: 00:00:00.373084 Performance: 35.486 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-09 07:47:18,671 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 139.7 5650.6 15311 -9660.4 -9660.4 13.721 13.701 6.2694 1.0113e+05 2024-05-09 07:47:57,482 INFO [main.py:798]
{rank 0/64} MD step = 277500 step time: 00:00:00.389595 Performance: 35.487 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-09 07:48:03,980 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 141.97 5796.9 15560 -9762.8 -9762.8 13.724 13.707 6.2706 1.0118e+05 2024-05-09 07:48:42,690 INFO [main.py:798]
{rank 0/64} MD step = 277600 step time: 00:00:00.408114 Performance: 35.488 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-09 07:48:46,794 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 139.01 5410.5 15236 -9825.1 -9825.1 13.73 13.711 6.2721 1.012e+05 2024-05-09 07:49:27,632 INFO [main.py:798]
{rank 0/64} MD step = 277700 step time: 00:00:00.397555 Performance: 35.489 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-09 07:49:33,607 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 140.43 5652.2 15391 -9738.7 -9738.7 13.735 13.716 6.2729 1.0127e+05 2024-05-09 07:50:11,936 INFO [main.py:798]
{rank 0/64} MD step = 277800 step time: 00:00:00.386957 Performance: 35.490 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-09 07:50:16,084 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 139.42 5658.1 15281 -9623 -9623 13.741 13.721 6.2756 1.0127e+05 2024-05-09 07:50:54,926 INFO [main.py:798]
{rank 0/64} MD step = 277900 step time: 00:00:00.377985 Performance: 35.491 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-09 07:51:01,547 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 139.71 5435.7 15312 -9876.7 -9876.7 13.747 13.726 6.2782 1.0131e+05 2024-05-09 07:51:40,836 INFO [main.py:798]
{rank 0/64} MD step = 278000 step time: 00:00:00.378748 Performance: 35.492 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-09 07:51:45,877 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 140 5653.8 15344 -9690 -9690 13.751 13.732 6.2796 1.0138e+05 2024-05-09 07:52:27,078 INFO [main.py:798]
{rank 0/64} MD step = 278100 step time: 00:00:00.382128 Performance: 35.493 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-09 07:52:33,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278100 55620 139.89 5613.7 15332 -9718.4 -9718.4 13.756 13.735 6.2826 1.0141e+05 2024-05-09 07:53:12,288 INFO [main.py:798]
{rank 0/64} MD step = 278200 step time: 00:00:00.378900 Performance: 35.494 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-09 07:53:18,201 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 140.84 5780.9 15437 -9655.7 -9655.7 13.763 13.74 6.2846 1.0142e+05 2024-05-09 07:53:57,353 INFO [main.py:798]
{rank 0/64} MD step = 278300 step time: 00:00:00.406781 Performance: 35.494 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-09 07:54:04,398 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 138.16 5603.8 15142 -9538.2 -9538.2 13.765 13.746 6.2886 1.0144e+05 2024-05-09 07:54:43,759 INFO [main.py:798]
{rank 0/64} MD step = 278400 step time: 00:00:00.378790 Performance: 35.495 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-09 07:54:47,995 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 139.33 5569.2 15271 -9701.5 -9701.5 13.771 13.75 6.2922 1.0149e+05 2024-05-09 07:55:27,988 INFO [main.py:798]
{rank 0/64} MD step = 278500 step time: 00:00:00.380453 Performance: 35.496 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-09 07:55:34,237 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 139.51 5709.8 15290 -9580.2 -9580.2 13.775 13.757 6.2959 1.0154e+05 2024-05-09 07:56:15,064 INFO [main.py:798]
{rank 0/64} MD step = 278600 step time: 00:00:00.373489 Performance: 35.497 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-09 07:56:21,723 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 139.5 5522.1 15289 -9767.3 -9767.3 13.78 13.761 6.298 1.0154e+05 2024-05-09 07:57:01,325 INFO [main.py:798]
{rank 0/64} MD step = 278700 step time: 00:00:00.375703 Performance: 35.497 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-09 07:57:08,025 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 141.07 5725.6 15461 -9735.5 -9735.5 13.784 13.766 6.3011 1.0161e+05 2024-05-09 07:57:46,699 INFO [main.py:798]
{rank 0/64} MD step = 278800 step time: 00:00:00.425177 Performance: 35.498 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-09 07:57:56,715 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 140.26 5608.4 15373 -9764.4 -9764.4 13.789 13.772 6.3053 1.0162e+05 2024-05-09 07:58:34,322 INFO [main.py:798]
{rank 0/64} MD step = 278900 step time: 00:00:00.375597 Performance: 35.498 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-09 07:58:41,940 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 140.09 5674 15354 -9680.1 -9680.1 13.794 13.777 6.3059 1.0167e+05 2024-05-09 07:59:20,317 INFO [main.py:798]
{rank 0/64} MD step = 279000 step time: 00:00:00.416887 Performance: 35.499 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-09 07:59:25,421 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 139.4 5557 15278 -9720.9 -9720.9 13.798 13.781 6.3075 1.0171e+05 2024-05-09 08:00:03,924 INFO [main.py:798]
{rank 0/64} MD step = 279100 step time: 00:00:00.355092 Performance: 35.500 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-09 08:00:09,642 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 140.24 5758.9 15371 -9612 -9612 13.803 13.783 6.3106 1.0178e+05 2024-05-09 08:00:48,550 INFO [main.py:798]
{rank 0/64} MD step = 279200 step time: 00:00:00.381280 Performance: 35.502 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-09 08:00:55,087 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 139.95 5630.9 15339 -9708.1 -9708.1 13.808 13.788 6.3138 1.018e+05 2024-05-09 08:01:35,337 INFO [main.py:798]
{rank 0/64} MD step = 279300 step time: 00:00:00.369097 Performance: 35.502 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:01:42,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279300 55860 140.03 5599.6 15348 -9748.1 -9748.1 13.812 13.792 6.3178 1.0182e+05 2024-05-09 08:02:22,836 INFO [main.py:798]
{rank 0/64} MD step = 279400 step time: 00:00:00.378673 Performance: 35.502 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:02:26,836 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 141.21 5849.4 15476 -9627.1 -9627.1 13.818 13.797 6.3178 1.0185e+05 2024-05-09 08:03:07,877 INFO [main.py:798]
{rank 0/64} MD step = 279500 step time: 00:00:00.362724 Performance: 35.503 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:03:14,035 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 141.19 5760.2 15475 -9714.5 -9714.5 13.823 13.801 6.3189 1.0189e+05 2024-05-09 08:03:54,285 INFO [main.py:798]
{rank 0/64} MD step = 279600 step time: 00:00:00.398080 Performance: 35.504 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:04:01,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279600 55920 140.08 5487.6 15353 -9865.2 -9865.2 13.83 13.804 6.3194 1.0192e+05 2024-05-09 08:04:39,599 INFO [main.py:798]
{rank 0/64} MD step = 279700 step time: 00:00:00.396515 Performance: 35.505 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:04:46,739 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 140.96 5833 15449 -9616.4 -9616.4 13.835 13.809 6.3205 1.0196e+05 2024-05-09 08:05:26,915 INFO [main.py:798]
{rank 0/64} MD step = 279800 step time: 00:00:00.436967 Performance: 35.505 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:05:31,377 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 139.69 5592.2 15310 -9717.8 -9717.8 13.84 13.813 6.3236 1.02e+05 2024-05-09 08:06:12,267 INFO [main.py:798]
{rank 0/64} MD step = 279900 step time: 00:00:00.392277 Performance: 35.506 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:06:20,913 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 140.63 5679 15413 -9734.3 -9734.3 13.845 13.822 6.3275 1.0202e+05 2024-05-09 08:06:58,797 INFO [main.py:798]
{rank 0/64} MD step = 280000 step time: 00:00:00.377668 Performance: 35.506 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:07:04,926 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 138.84 5702.7 15217 -9514.5 -9514.5 13.849 13.828 6.3302 1.0206e+05 2024-05-09 08:07:43,368 INFO [main.py:798]
{rank 0/64} MD step = 280100 step time: 00:00:00.379055 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:07:50,155 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 143.12 5958 15686 -9727.6 -9727.6 13.856 13.832 6.3331 1.021e+05 2024-05-09 08:08:28,459 INFO [main.py:798]
{rank 0/64} MD step = 280200 step time: 00:00:00.361691 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:08:33,802 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 142.62 5930.3 15632 -9701.3 -9701.3 13.86 13.836 6.3356 1.0213e+05 2024-05-09 08:09:10,866 INFO [main.py:798]
{rank 0/64} MD step = 280300 step time: 00:00:00.399483 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:09:19,344 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 141.44 5871.9 15502 -9630.3 -9630.3 13.864 13.84 6.337 1.022e+05 2024-05-09 08:09:58,845 INFO [main.py:798]
{rank 0/64} MD step = 280400 step time: 00:00:00.390069 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:10:04,366 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 141.79 5918.5 15540 -9621.6 -9621.6 13.869 13.846 6.3399 1.0222e+05 2024-05-09 08:10:46,767 INFO [main.py:798]
{rank 0/64} MD step = 280500 step time: 00:00:00.400719 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:10:53,190 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 140.39 5745.8 15387 -9640.9 -9640.9 13.875 13.849 6.345 1.0222e+05 2024-05-09 08:11:32,569 INFO [main.py:798]
{rank 0/64} MD step = 280600 step time: 00:00:00.405982 Performance: 35.511 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:11:38,595 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 140.87 5736.3 15440 -9703.2 -9703.2 13.88 13.854 6.3477 1.0229e+05 2024-05-09 08:12:17,828 INFO [main.py:798]
{rank 0/64} MD step = 280700 step time: 00:00:00.450227 Performance: 35.512 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:12:22,525 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 142.06 6005.2 15570 -9564.4 -9564.4 13.885 13.86 6.3508 1.0234e+05 2024-05-09 08:13:01,987 INFO [main.py:798]
{rank 0/64} MD step = 280800 step time: 00:00:00.355745 Performance: 35.513 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:13:07,573 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 140.08 5628.1 15353 -9725 -9725 13.891 13.865 6.3541 1.0234e+05 2024-05-09 08:13:45,753 INFO [main.py:798]
{rank 0/64} MD step = 280900 step time: 00:00:00.437701 Performance: 35.515 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:13:52,072 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 141.06 5726.3 15461 -9734.3 -9734.3 13.896 13.869 6.3542 1.0238e+05 2024-05-09 08:14:31,491 INFO [main.py:798]
{rank 0/64} MD step = 281000 step time: 00:00:00.376705 Performance: 35.515 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:14:40,430 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 140.6 5679.1 15410 -9731.3 -9731.3 13.901 13.874 6.3577 1.0246e+05 2024-05-09 08:15:18,865 INFO [main.py:798]
{rank 0/64} MD step = 281100 step time: 00:00:00.371540 Performance: 35.516 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:15:25,703 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 139.16 5594.2 15252 -9657.9 -9657.9 13.909 13.881 6.3616 1.025e+05 2024-05-09 08:16:04,313 INFO [main.py:798]
{rank 0/64} MD step = 281200 step time: 00:00:00.396522 Performance: 35.516 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:16:13,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281200 56240 140.06 5635.8 15350 -9714.6 -9714.6 13.914 13.884 6.3637 1.025e+05 2024-05-09 08:16:51,346 INFO [main.py:798]
{rank 0/64} MD step = 281300 step time: 00:00:00.384751 Performance: 35.517 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:16:58,274 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 140.45 5641.2 15394 -9752.7 -9752.7 13.918 13.889 6.3659 1.0254e+05 2024-05-09 08:17:37,442 INFO [main.py:798]
{rank 0/64} MD step = 281400 step time: 00:00:00.363431 Performance: 35.518 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:17:44,378 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 138.63 5534.8 15194 -9659.2 -9659.2 13.923 13.894 6.3682 1.0257e+05 2024-05-09 08:18:25,410 INFO [main.py:798]
{rank 0/64} MD step = 281500 step time: 00:00:00.382996 Performance: 35.518 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:18:32,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281500 56300 141.28 5683.3 15484 -9800.7 -9800.7 13.929 13.9 6.3684 1.0263e+05 2024-05-09 08:19:11,963 INFO [main.py:798]
{rank 0/64} MD step = 281600 step time: 00:00:00.347308 Performance: 35.518 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:19:17,866 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 140.02 5599 15346 -9747.5 -9747.5 13.934 13.905 6.3708 1.0265e+05 2024-05-09 08:19:57,536 INFO [main.py:798]
{rank 0/64} MD step = 281700 step time: 00:00:00.368000 Performance: 35.519 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:20:04,352 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 140.81 5671.4 15433 -9761.7 -9761.7 13.939 13.911 6.3733 1.0268e+05 2024-05-09 08:20:46,878 INFO [main.py:798]
{rank 0/64} MD step = 281800 step time: 00:00:00.398300 Performance: 35.519 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-09 08:20:51,680 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 139.87 5599.3 15330 -9730.6 -9730.6 13.942 13.916 6.3765 1.0272e+05 2024-05-09 08:21:30,432 INFO [main.py:798]
{rank 0/64} MD step = 281900 step time: 00:00:00.381461 Performance: 35.520 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:21:37,834 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 138.84 5458.5 15217 -9758.2 -9758.2 13.948 13.921 6.3777 1.0275e+05 2024-05-09 08:22:22,881 INFO [main.py:798]
{rank 0/64} MD step = 282000 step time: 00:00:00.366238 Performance: 35.519 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:22:28,757 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 139.5 5612 15289 -9677.3 -9677.3 13.954 13.927 6.3789 1.028e+05 2024-05-09 08:23:08,241 INFO [main.py:798]
{rank 0/64} MD step = 282100 step time: 00:00:00.375850 Performance: 35.520 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:23:16,409 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 141.59 5878.3 15518 -9639.8 -9639.8 13.959 13.934 6.3805 1.0284e+05 2024-05-09 08:23:54,506 INFO [main.py:798]
{rank 0/64} MD step = 282200 step time: 00:00:00.401691 Performance: 35.521 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:24:01,417 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 140.47 5658.2 15396 -9737.4 -9737.4 13.963 13.94 6.3825 1.0286e+05 2024-05-09 08:24:39,869 INFO [main.py:798]
{rank 0/64} MD step = 282300 step time: 00:00:00.371694 Performance: 35.522 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:24:47,004 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 139.74 5640.7 15316 -9674.8 -9674.8 13.967 13.945 6.385 1.0291e+05 2024-05-09 08:25:26,066 INFO [main.py:798]
{rank 0/64} MD step = 282400 step time: 00:00:00.416841 Performance: 35.522 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:25:33,301 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 137.79 5275.7 15102 -9826.5 -9826.5 13.972 13.95 6.3865 1.0291e+05 2024-05-09 08:26:13,183 INFO [main.py:798]
{rank 0/64} MD step = 282500 step time: 00:00:00.367026 Performance: 35.523 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:26:24,602 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 140.5 5641.2 15399 -9758 -9758 13.978 13.955 6.3863 1.0296e+05 2024-05-09 08:27:04,117 INFO [main.py:798]
{rank 0/64} MD step = 282600 step time: 00:00:00.375727 Performance: 35.522 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:27:11,257 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 139.88 5647.3 15332 -9684.2 -9684.2 13.981 13.956 6.388 1.0301e+05 2024-05-09 08:27:48,708 INFO [main.py:798]
{rank 0/64} MD step = 282700 step time: 00:00:00.405293 Performance: 35.523 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:27:55,995 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 138.61 5457.7 15192 -9734.4 -9734.4 13.988 13.96 6.3912 1.0305e+05 2024-05-09 08:28:35,733 INFO [main.py:798]
{rank 0/64} MD step = 282800 step time: 00:00:00.412359 Performance: 35.523 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:28:44,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282800 56560 137.5 5266 15071 -9804.6 -9804.6 13.993 13.964 6.3915 1.0308e+05 2024-05-09 08:29:22,529 INFO [main.py:798]
{rank 0/64} MD step = 282900 step time: 00:00:00.419098 Performance: 35.524 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:29:33,746 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 140.87 5767.2 15439 -9672.2 -9672.2 13.998 13.97 6.3937 1.0315e+05 2024-05-09 08:30:11,162 INFO [main.py:798]
{rank 0/64} MD step = 283000 step time: 00:00:00.407282 Performance: 35.524 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:30:21,207 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 138.54 5481.6 15184 -9702.2 -9702.2 14.003 13.974 6.3952 1.0317e+05 2024-05-09 08:30:59,329 INFO [main.py:798]
{rank 0/64} MD step = 283100 step time: 00:00:00.408103 Performance: 35.524 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:31:05,203 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 142.22 5893 15587 -9694.4 -9694.4 14.006 13.977 6.3977 1.0319e+05 2024-05-09 08:31:44,266 INFO [main.py:798]
{rank 0/64} MD step = 283200 step time: 00:00:00.379517 Performance: 35.525 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:31:50,444 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283200 56640 137.03 5262.1 15018 -9756.3 -9756.3 14.011 13.982 6.4016 1.0323e+05 2024-05-09 08:32:32,617 INFO [main.py:798]
{rank 0/64} MD step = 283300 step time: 00:00:00.467813 Performance: 35.525 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:32:39,745 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 141.24 5709.8 15480 -9770.2 -9770.2 14.016 13.986 6.4033 1.0328e+05 2024-05-09 08:33:18,727 INFO [main.py:798]
{rank 0/64} MD step = 283400 step time: 00:00:00.406724 Performance: 35.526 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:33:26,396 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 136.66 5199.4 14978 -9778.2 -9778.2 14.021 13.991 6.4045 1.0332e+05 2024-05-09 08:34:06,131 INFO [main.py:798]
{rank 0/64} MD step = 283500 step time: 00:00:00.373073 Performance: 35.526 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:34:14,525 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 140.28 5627.8 15374 -9746.6 -9746.6 14.025 13.998 6.4066 1.0335e+05 2024-05-09 08:34:54,973 INFO [main.py:798]
{rank 0/64} MD step = 283600 step time: 00:00:00.361193 Performance: 35.526 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:35:01,281 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 139.51 5543.1 15291 -9747.5 -9747.5 14.031 14.001 6.4089 1.0342e+05 2024-05-09 08:35:42,202 INFO [main.py:798]
{rank 0/64} MD step = 283700 step time: 00:00:00.360714 Performance: 35.526 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:35:47,786 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 141.37 5760.2 15494 -9734.3 -9734.3 14.036 14.007 6.4116 1.0343e+05 2024-05-09 08:36:27,150 INFO [main.py:798]
{rank 0/64} MD step = 283800 step time: 00:00:00.346172 Performance: 35.527 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:36:33,097 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 140.46 5672.9 15394 -9721.1 -9721.1 14.042 14.012 6.4137 1.0346e+05 2024-05-09 08:37:12,124 INFO [main.py:798]
{rank 0/64} MD step = 283900 step time: 00:00:00.373690 Performance: 35.528 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:37:18,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283900 56780 140.68 5709.6 15419 -9709.1 -9709.1 14.048 14.016 6.4144 1.0349e+05 2024-05-09 08:37:58,883 INFO [main.py:798]
{rank 0/64} MD step = 284000 step time: 00:00:00.391243 Performance: 35.529 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:38:06,958 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 137.72 5390.4 15094 -9703.7 -9703.7 14.053 14.022 6.4158 1.0353e+05 2024-05-09 08:38:45,796 INFO [main.py:798]
{rank 0/64} MD step = 284100 step time: 00:00:00.394243 Performance: 35.529 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-09 08:38:51,900 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284100 56820 139.99 5600.3 15343 -9742.6 -9742.6 14.057 14.027 6.4182 1.0354e+05 2024-05-09 08:39:30,422 INFO [main.py:798]
{rank 0/64} MD step = 284200 step time: 00:00:00.413082 Performance: 35.530 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-09 08:39:36,415 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 141.1 5691 15465 -9773.5 -9773.5 14.062 14.032 6.4199 1.0359e+05 2024-05-09 08:40:13,994 INFO [main.py:798]
{rank 0/64} MD step = 284300 step time: 00:00:00.385364 Performance: 35.532 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-09 08:40:20,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284300 56860 138.76 5453.8 15209 -9754.8 -9754.8 14.066 14.036 6.4231 1.0362e+05 2024-05-09 08:40:58,616 INFO [main.py:798]
{rank 0/64} MD step = 284400 step time: 00:00:00.376733 Performance: 35.533 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-09 08:41:04,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284400 56880 141.6 5736.1 15519 -9783.2 -9783.2 14.071 14.042 6.4242 1.0366e+05 2024-05-09 08:41:46,956 INFO [main.py:798]
{rank 0/64} MD step = 284500 step time: 00:00:00.408159 Performance: 35.533 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-09 08:41:53,486 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 140.77 5618.6 15428 -9809.7 -9809.7 14.078 14.046 6.4289 1.0369e+05 2024-05-09 08:42:32,537 INFO [main.py:798]
{rank 0/64} MD step = 284600 step time: 00:00:00.409886 Performance: 35.533 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-09 08:42:39,101 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 140.07 5551.9 15352 -9800.4 -9800.4 14.083 14.051 6.4314 1.0374e+05 2024-05-09 08:43:17,672 INFO [main.py:798]
{rank 0/64} MD step = 284700 step time: 00:00:00.397138 Performance: 35.534 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-09 08:43:25,109 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 139.19 5517.7 15256 -9737.9 -9737.9 14.089 14.057 6.4335 1.0377e+05 2024-05-09 08:44:04,222 INFO [main.py:798]
{rank 0/64} MD step = 284800 step time: 00:00:00.398619 Performance: 35.535 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-09 08:44:14,209 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 141.39 5876.8 15496 -9619.4 -9619.4 14.094 14.063 6.4353 1.0379e+05 2024-05-09 08:44:52,243 INFO [main.py:798]
{rank 0/64} MD step = 284900 step time: 00:00:00.395718 Performance: 35.535 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-09 08:44:59,651 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 141.19 5757.7 15474 -9716.7 -9716.7 14.098 14.068 6.4376 1.0383e+05 2024-05-09 08:45:38,351 INFO [main.py:798]
{rank 0/64} MD step = 285000 step time: 00:00:00.433968 Performance: 35.536 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-09 08:45:43,137 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 139.5 5638.3 15290 -9651.2 -9651.2 14.103 14.073 6.4404 1.0384e+05 2024-05-09 08:46:22,533 INFO [main.py:798]
{rank 0/64} MD step = 285100 step time: 00:00:00.368513 Performance: 35.537 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 08:46:33,409 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 142.19 5970.5 15584 -9613.4 -9613.4 14.107 14.077 6.4421 1.0392e+05 2024-05-09 08:47:12,324 INFO [main.py:798]
{rank 0/64} MD step = 285200 step time: 00:00:00.356337 Performance: 35.536 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 08:47:22,705 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 139.59 5468.2 15299 -9830.6 -9830.6 14.112 14.083 6.4433 1.0392e+05 2024-05-09 08:48:00,747 INFO [main.py:798]
{rank 0/64} MD step = 285300 step time: 00:00:00.373352 Performance: 35.537 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 08:48:07,275 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 141.21 5778.7 15476 -9697.6 -9697.6 14.115 14.088 6.4447 1.0397e+05 2024-05-09 08:48:46,840 INFO [main.py:798]
{rank 0/64} MD step = 285400 step time: 00:00:00.407222 Performance: 35.537 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 08:48:54,690 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 139.35 5616.7 15273 -9656.3 -9656.3 14.119 14.092 6.4463 1.0398e+05 2024-05-09 08:49:35,397 INFO [main.py:798]
{rank 0/64} MD step = 285500 step time: 00:00:00.405854 Performance: 35.537 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 08:49:42,162 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 138.99 5521.5 15233 -9711.7 -9711.7 14.124 14.095 6.4497 1.0402e+05 2024-05-09 08:50:20,817 INFO [main.py:798]
{rank 0/64} MD step = 285600 step time: 00:00:00.398018 Performance: 35.538 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 08:50:27,450 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 139.17 5606.7 15253 -9646.5 -9646.5 14.13 14.101 6.453 1.0406e+05 2024-05-09 08:51:05,297 INFO [main.py:798]
{rank 0/64} MD step = 285700 step time: 00:00:00.406921 Performance: 35.539 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 08:51:12,444 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 138.86 5636.5 15219 -9582.6 -9582.6 14.134 14.106 6.454 1.0408e+05 2024-05-09 08:51:51,413 INFO [main.py:798]
{rank 0/64} MD step = 285800 step time: 00:00:00.415978 Performance: 35.540 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 08:51:58,010 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 139.77 5641.9 15319 -9677 -9677 14.138 14.112 6.4567 1.041e+05 2024-05-09 08:52:38,743 INFO [main.py:798]
{rank 0/64} MD step = 285900 step time: 00:00:00.376720 Performance: 35.540 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 08:52:47,964 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 139.73 5632.1 15314 -9682.3 -9682.3 14.144 14.116 6.4592 1.0414e+05 2024-05-09 08:53:25,482 INFO [main.py:798]
{rank 0/64} MD step = 286000 step time: 00:00:00.368909 Performance: 35.541 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 08:53:45,692 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 141.3 5955.2 15487 -9531.9 -9531.9 14.148 14.121 6.4601 1.0415e+05 2024-05-09 08:54:23,851 INFO [main.py:798]
{rank 0/64} MD step = 286100 step time: 00:00:00.405364 Performance: 35.538 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 08:54:30,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286100 57220 140.43 5827.1 15391 -9564.4 -9564.4 14.153 14.125 6.463 1.0421e+05 2024-05-09 08:55:10,592 INFO [main.py:798]
{rank 0/64} MD step = 286200 step time: 00:00:00.434613 Performance: 35.539 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 08:55:17,540 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 138.45 5493.1 15175 -9681.6 -9681.6 14.158 14.129 6.4648 1.0426e+05 2024-05-09 08:55:56,498 INFO [main.py:798]
{rank 0/64} MD step = 286300 step time: 00:00:00.405003 Performance: 35.539 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 08:56:02,363 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 141.36 5749.5 15493 -9743.4 -9743.4 14.161 14.134 6.4673 1.0425e+05 2024-05-09 08:56:41,057 INFO [main.py:798]
{rank 0/64} MD step = 286400 step time: 00:00:00.407373 Performance: 35.540 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 08:56:45,661 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 139.49 5630.3 15288 -9657.8 -9657.8 14.167 14.14 6.4703 1.0431e+05 2024-05-09 08:57:25,616 INFO [main.py:798]
{rank 0/64} MD step = 286500 step time: 00:00:00.364190 Performance: 35.541 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 08:57:31,542 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 139.61 5658.7 15301 -9642.7 -9642.7 14.173 14.145 6.4721 1.0434e+05 2024-05-09 08:58:10,326 INFO [main.py:798]
{rank 0/64} MD step = 286600 step time: 00:00:00.371097 Performance: 35.542 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 08:58:15,642 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 140.3 5733.2 15377 -9644.2 -9644.2 14.177 14.149 6.4727 1.0436e+05 2024-05-09 08:58:57,541 INFO [main.py:798]
{rank 0/64} MD step = 286700 step time: 00:00:00.421822 Performance: 35.543 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 08:59:04,756 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 142.68 5989.4 15638 -9648.4 -9648.4 14.183 14.153 6.4738 1.0438e+05 2024-05-09 08:59:44,178 INFO [main.py:798]
{rank 0/64} MD step = 286800 step time: 00:00:00.370943 Performance: 35.543 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 08:59:49,358 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 139.31 5618.4 15269 -9650.3 -9650.3 14.189 14.159 6.4772 1.0441e+05 2024-05-09 09:00:26,439 INFO [main.py:798]
{rank 0/64} MD step = 286900 step time: 00:00:00.424012 Performance: 35.545 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 09:00:34,185 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 138.27 5453.5 15154 -9700.8 -9700.8 14.194 14.165 6.4817 1.0446e+05 2024-05-09 09:01:13,347 INFO [main.py:798]
{rank 0/64} MD step = 287000 step time: 00:00:00.393600 Performance: 35.545 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 09:01:20,169 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 141.38 5811.9 15496 -9683.7 -9683.7 14.198 14.169 6.4846 1.0446e+05 2024-05-09 09:01:58,312 INFO [main.py:798]
{rank 0/64} MD step = 287100 step time: 00:00:00.374227 Performance: 35.546 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 09:02:05,508 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 138.65 5474.9 15197 -9721.7 -9721.7 14.203 14.173 6.4875 1.0453e+05 2024-05-09 09:02:44,811 INFO [main.py:798]
{rank 0/64} MD step = 287200 step time: 00:00:00.405115 Performance: 35.547 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 09:02:49,148 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 139.3 5632.5 15267 -9634.5 -9634.5 14.208 14.179 6.4913 1.0456e+05 2024-05-09 09:03:28,715 INFO [main.py:798]
{rank 0/64} MD step = 287300 step time: 00:00:00.405715 Performance: 35.548 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 09:03:35,685 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 139.47 5606 15286 -9679.9 -9679.9 14.212 14.184 6.496 1.0457e+05 2024-05-09 09:04:14,759 INFO [main.py:798]
{rank 0/64} MD step = 287400 step time: 00:00:00.391442 Performance: 35.549 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 09:04:21,687 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 141.08 5805.4 15462 -9656.7 -9656.7 14.218 14.189 6.4985 1.0463e+05 2024-05-09 09:05:01,982 INFO [main.py:798]
{rank 0/64} MD step = 287500 step time: 00:00:00.422252 Performance: 35.549 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 09:05:07,536 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 138.82 5559 15215 -9655.8 -9655.8 14.222 14.191 6.5026 1.0467e+05 2024-05-09 09:05:44,989 INFO [main.py:798]
{rank 0/64} MD step = 287600 step time: 00:00:00.397302 Performance: 35.550 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 09:05:54,164 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 140.08 5567.1 15353 -9786.3 -9786.3 14.226 14.197 6.5056 1.0467e+05 2024-05-09 09:06:31,377 INFO [main.py:798]
{rank 0/64} MD step = 287700 step time: 00:00:00.442496 Performance: 35.551 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 09:06:38,635 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 140.76 5746.3 15428 -9681.5 -9681.5 14.232 14.202 6.5071 1.0471e+05 2024-05-09 09:07:18,617 INFO [main.py:798]
{rank 0/64} MD step = 287800 step time: 00:00:00.382814 Performance: 35.551 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 09:07:23,978 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 140.88 5739.2 15440 -9700.9 -9700.9 14.235 14.204 6.511 1.0475e+05 2024-05-09 09:08:02,505 INFO [main.py:798]
{rank 0/64} MD step = 287900 step time: 00:00:00.400426 Performance: 35.552 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 09:08:08,996 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 140.29 5760.9 15376 -9615.3 -9615.3 14.24 14.209 6.5132 1.0478e+05 2024-05-09 09:08:46,651 INFO [main.py:798]
{rank 0/64} MD step = 288000 step time: 00:00:00.397093 Performance: 35.554 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-09 09:08:52,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288000 57600 140.65 5700.3 15416 -9715.6 -9715.6 14.245 14.213 6.5155 1.0479e+05 2024-05-09 09:09:31,958 INFO [main.py:798]
{rank 0/64} MD step = 288100 step time: 00:00:00.386250 Performance: 35.554 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:09:41,181 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 140.76 5765.4 15427 -9661.8 -9661.8 14.248 14.217 6.5176 1.0484e+05 2024-05-09 09:10:19,371 INFO [main.py:798]
{rank 0/64} MD step = 288200 step time: 00:00:00.405470 Performance: 35.555 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:10:26,036 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 140.18 5647.6 15363 -9715.9 -9715.9 14.254 14.222 6.5191 1.0487e+05 2024-05-09 09:11:04,753 INFO [main.py:798]
{rank 0/64} MD step = 288300 step time: 00:00:00.386536 Performance: 35.556 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:11:11,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288300 57660 137.91 5467 15115 -9648 -9648 14.256 14.228 6.5225 1.0492e+05 2024-05-09 09:11:50,399 INFO [main.py:798]
{rank 0/64} MD step = 288400 step time: 00:00:00.427320 Performance: 35.556 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:11:56,530 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 139.58 5729 15298 -9569.5 -9569.5 14.261 14.234 6.5259 1.0496e+05 2024-05-09 09:12:35,883 INFO [main.py:798]
{rank 0/64} MD step = 288500 step time: 00:00:00.397233 Performance: 35.557 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:12:44,934 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 139.12 5451.9 15247 -9795.4 -9795.4 14.265 14.239 6.5278 1.0497e+05 2024-05-09 09:13:23,656 INFO [main.py:798]
{rank 0/64} MD step = 288600 step time: 00:00:00.403613 Performance: 35.557 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:13:29,527 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 137.37 5386.8 15056 -9668.9 -9668.9 14.27 14.245 6.5313 1.0502e+05 2024-05-09 09:14:07,868 INFO [main.py:798]
{rank 0/64} MD step = 288700 step time: 00:00:00.399443 Performance: 35.558 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:14:12,637 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 141.63 5815.9 15522 -9706.5 -9706.5 14.275 14.25 6.5338 1.0504e+05 2024-05-09 09:14:53,263 INFO [main.py:798]
{rank 0/64} MD step = 288800 step time: 00:00:00.416569 Performance: 35.559 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:15:01,841 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 139.99 5547.6 15343 -9795.9 -9795.9 14.279 14.255 6.5355 1.0509e+05 2024-05-09 09:15:41,378 INFO [main.py:798]
{rank 0/64} MD step = 288900 step time: 00:00:00.378494 Performance: 35.559 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:15:47,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288900 57780 141.46 5771.7 15504 -9732.5 -9732.5 14.283 14.258 6.5366 1.0512e+05 2024-05-09 09:16:26,045 INFO [main.py:798]
{rank 0/64} MD step = 289000 step time: 00:00:00.375442 Performance: 35.560 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:16:32,383 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 140.38 5805.2 15386 -9580.4 -9580.4 14.29 14.266 6.5388 1.0516e+05 2024-05-09 09:17:12,210 INFO [main.py:798]
{rank 0/64} MD step = 289100 step time: 00:00:00.391237 Performance: 35.561 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:17:17,415 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 140.08 5659.5 15353 -9693.9 -9693.9 14.293 14.267 6.5387 1.0519e+05 2024-05-09 09:17:58,105 INFO [main.py:798]
{rank 0/64} MD step = 289200 step time: 00:00:00.391208 Performance: 35.562 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:18:04,578 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 139.19 5683.3 15256 -9572.3 -9572.3 14.299 14.273 6.5424 1.0523e+05 2024-05-09 09:18:42,888 INFO [main.py:798]
{rank 0/64} MD step = 289300 step time: 00:00:00.381626 Performance: 35.563 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:18:49,808 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 140.05 5839 15349 -9510.5 -9510.5 14.305 14.28 6.5445 1.0527e+05 2024-05-09 09:19:28,410 INFO [main.py:798]
{rank 0/64} MD step = 289400 step time: 00:00:00.385291 Performance: 35.563 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:19:33,770 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 140.36 5757.8 15384 -9626 -9626 14.311 14.284 6.5462 1.0532e+05 2024-05-09 09:20:13,115 INFO [main.py:798]
{rank 0/64} MD step = 289500 step time: 00:00:00.383832 Performance: 35.564 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:20:18,937 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 139.91 5595.3 15334 -9738.9 -9738.9 14.315 14.289 6.5475 1.0533e+05 2024-05-09 09:21:00,664 INFO [main.py:798]
{rank 0/64} MD step = 289600 step time: 00:00:00.375513 Performance: 35.565 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:21:08,611 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 138.9 5515.3 15224 -9708.8 -9708.8 14.32 14.296 6.5518 1.0537e+05 2024-05-09 09:21:47,528 INFO [main.py:798]
{rank 0/64} MD step = 289700 step time: 00:00:00.368948 Performance: 35.565 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:21:52,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289700 57940 139.03 5651.3 15238 -9586.6 -9586.6 14.324 14.302 6.5561 1.0541e+05 2024-05-09 09:22:33,394 INFO [main.py:798]
{rank 0/64} MD step = 289800 step time: 00:00:00.403591 Performance: 35.566 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:22:39,939 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 139.31 5553.4 15269 -9715.4 -9715.4 14.33 14.307 6.5593 1.0543e+05 2024-05-09 09:23:19,396 INFO [main.py:798]
{rank 0/64} MD step = 289900 step time: 00:00:00.368603 Performance: 35.566 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:23:27,204 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 140.08 5799.7 15353 -9553.4 -9553.4 14.334 14.313 6.5628 1.0547e+05 2024-05-09 09:24:07,806 INFO [main.py:798]
{rank 0/64} MD step = 290000 step time: 00:00:00.373685 Performance: 35.566 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:24:15,083 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 141.43 5783 15501 -9718 -9718 14.339 14.317 6.5637 1.0548e+05 2024-05-09 09:24:52,085 INFO [main.py:798]
{rank 0/64} MD step = 290100 step time: 00:00:00.356061 Performance: 35.567 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:24:59,378 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 138.5 5534.1 15179 -9645.3 -9645.3 14.344 14.321 6.5663 1.0554e+05 2024-05-09 09:25:38,292 INFO [main.py:798]
{rank 0/64} MD step = 290200 step time: 00:00:00.392579 Performance: 35.568 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:25:44,371 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 138.2 5497 15147 -9650.3 -9650.3 14.349 14.326 6.5691 1.0557e+05 2024-05-09 09:26:24,642 INFO [main.py:798]
{rank 0/64} MD step = 290300 step time: 00:00:00.360664 Performance: 35.569 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:26:31,195 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 138.18 5435.4 15144 -9709 -9709 14.353 14.331 6.5718 1.0559e+05 2024-05-09 09:27:09,481 INFO [main.py:798]
{rank 0/64} MD step = 290400 step time: 00:00:00.366467 Performance: 35.570 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:27:14,002 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 142.06 5859.1 15570 -9710.9 -9710.9 14.357 14.334 6.5742 1.0566e+05 2024-05-09 09:27:53,772 INFO [main.py:798]
{rank 0/64} MD step = 290500 step time: 00:00:00.374059 Performance: 35.571 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-09 09:28:01,345 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 140.88 5809.6 15440 -9630.6 -9630.6 14.36 14.34 6.5754 1.0569e+05 2024-05-09 09:28:39,484 INFO [main.py:798]
{rank 0/64} MD step = 290600 step time: 00:00:00.380966 Performance: 35.571 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-09 09:28:45,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290600 58120 140.99 5799.6 15453 -9652.9 -9652.9 14.364 14.344 6.5786 1.0573e+05 2024-05-09 09:29:25,615 INFO [main.py:798]
{rank 0/64} MD step = 290700 step time: 00:00:00.369060 Performance: 35.572 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-09 09:29:31,369 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 139.78 5761.4 15321 -9559.1 -9559.1 14.368 14.351 6.5812 1.0578e+05 2024-05-09 09:30:10,332 INFO [main.py:798]
{rank 0/64} MD step = 290800 step time: 00:00:00.417640 Performance: 35.573 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-09 09:30:15,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290800 58160 140.32 5771 15379 -9608 -9608 14.371 14.356 6.5851 1.0578e+05 2024-05-09 09:30:55,695 INFO [main.py:798]
{rank 0/64} MD step = 290900 step time: 00:00:00.393205 Performance: 35.574 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-09 09:31:02,053 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 139.54 5600.4 15294 -9693.3 -9693.3 14.375 14.36 6.5887 1.0582e+05 2024-05-09 09:31:39,626 INFO [main.py:798]
{rank 0/64} MD step = 291000 step time: 00:00:00.409705 Performance: 35.575 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-09 09:31:44,969 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 140.11 5806.7 15357 -9550 -9550 14.38 14.365 6.591 1.0588e+05 2024-05-09 09:32:23,398 INFO [main.py:798]
{rank 0/64} MD step = 291100 step time: 00:00:00.366193 Performance: 35.576 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-09 09:32:30,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291100 58220 138.57 5523.8 15188 -9664.1 -9664.1 14.384 14.372 6.5933 1.0591e+05 2024-05-09 09:33:10,335 INFO [main.py:798]
{rank 0/64} MD step = 291200 step time: 00:00:00.359113 Performance: 35.577 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-09 09:33:17,095 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 139.66 5532 15307 -9775 -9775 14.389 14.376 6.5949 1.0594e+05 2024-05-09 09:33:54,521 INFO [main.py:798]
{rank 0/64} MD step = 291300 step time: 00:00:00.367904 Performance: 35.578 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-09 09:34:01,332 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 139.54 5550.8 15293 -9742.5 -9742.5 14.392 14.38 6.5959 1.0599e+05 2024-05-09 09:34:38,604 INFO [main.py:798]
{rank 0/64} MD step = 291400 step time: 00:00:00.411580 Performance: 35.579 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-09 09:34:47,109 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 137.34 5366.2 15052 -9686.1 -9686.1 14.398 14.385 6.599 1.0601e+05 2024-05-09 09:35:26,374 INFO [main.py:798]
{rank 0/64} MD step = 291500 step time: 00:00:00.399653 Performance: 35.579 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-09 09:35:32,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291500 58300 141.99 5814.5 15562 -9747.9 -9747.9 14.401 14.389 6.601 1.0604e+05 2024-05-09 09:36:10,961 INFO [main.py:798]
{rank 0/64} MD step = 291600 step time: 00:00:00.389060 Performance: 35.580 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-09 09:36:16,593 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 138.6 5518.6 15191 -9672.1 -9672.1 14.404 14.394 6.6024 1.0609e+05 2024-05-09 09:36:56,622 INFO [main.py:798]
{rank 0/64} MD step = 291700 step time: 00:00:00.385697 Performance: 35.581 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-09 09:37:03,571 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 138.22 5359.1 15149 -9789.7 -9789.7 14.408 14.397 6.6041 1.0613e+05 2024-05-09 09:37:41,835 INFO [main.py:798]
{rank 0/64} MD step = 291800 step time: 00:00:00.356230 Performance: 35.582 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-09 09:37:48,058 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 139.67 5621.9 15308 -9686.4 -9686.4 14.415 14.403 6.6049 1.0618e+05 2024-05-09 09:38:26,800 INFO [main.py:798]
{rank 0/64} MD step = 291900 step time: 00:00:00.411307 Performance: 35.582 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-09 09:38:33,552 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 140.59 5650 15409 -9759.3 -9759.3 14.421 14.406 6.6083 1.0621e+05 2024-05-09 09:39:12,965 INFO [main.py:798]
{rank 0/64} MD step = 292000 step time: 00:00:00.384193 Performance: 35.583 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-09 09:39:20,290 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292000 58400 138.59 5449 15190 -9740.6 -9740.6 14.424 14.412 6.6093 1.0624e+05 2024-05-09 09:39:57,996 INFO [main.py:798]
{rank 0/64} MD step = 292100 step time: 00:00:00.415524 Performance: 35.584 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-09 09:40:03,961 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 137.91 5342.3 15116 -9773.3 -9773.3 14.428 14.417 6.6118 1.0629e+05 2024-05-09 09:40:42,523 INFO [main.py:798]
{rank 0/64} MD step = 292200 step time: 00:00:00.411969 Performance: 35.585 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-09 09:40:48,602 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 140.74 5769.2 15425 -9656.1 -9656.1 14.432 14.423 6.6147 1.0633e+05 2024-05-09 09:41:28,133 INFO [main.py:798]
{rank 0/64} MD step = 292300 step time: 00:00:00.406548 Performance: 35.586 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-09 09:41:35,485 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 139.63 5710.2 15303 -9593 -9593 14.437 14.428 6.6176 1.0638e+05 2024-05-09 09:42:14,466 INFO [main.py:798]
{rank 0/64} MD step = 292400 step time: 00:00:00.393076 Performance: 35.586 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-09 09:42:20,737 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 138.87 5402 15221 -9818.6 -9818.6 14.443 14.435 6.6206 1.0638e+05 2024-05-09 09:42:58,033 INFO [main.py:798]
{rank 0/64} MD step = 292500 step time: 00:00:00.366639 Performance: 35.588 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-09 09:43:04,156 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 141.17 5769.4 15472 -9702.8 -9702.8 14.448 14.439 6.6224 1.0642e+05 2024-05-09 09:43:41,823 INFO [main.py:798]
{rank 0/64} MD step = 292600 step time: 00:00:00.382330 Performance: 35.589 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 09:43:50,038 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 139.71 5575.5 15312 -9736.8 -9736.8 14.455 14.444 6.626 1.0643e+05 2024-05-09 09:44:28,695 INFO [main.py:798]
{rank 0/64} MD step = 292700 step time: 00:00:00.385309 Performance: 35.589 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 09:44:34,147 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 138.26 5627.6 15154 -9526 -9526 14.46 14.448 6.6259 1.065e+05 2024-05-09 09:45:13,300 INFO [main.py:798]
{rank 0/64} MD step = 292800 step time: 00:00:00.414823 Performance: 35.590 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 09:45:22,328 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292800 58560 141.41 5816 15498 -9682.2 -9682.2 14.463 14.452 6.6277 1.0649e+05 2024-05-09 09:46:00,526 INFO [main.py:798]
{rank 0/64} MD step = 292900 step time: 00:00:00.384218 Performance: 35.590 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 09:46:07,146 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 140.49 5624.5 15398 -9773.3 -9773.3 14.466 14.458 6.6309 1.0656e+05 2024-05-09 09:46:46,766 INFO [main.py:798]
{rank 0/64} MD step = 293000 step time: 00:00:00.411348 Performance: 35.591 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 09:46:55,258 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 139.21 5523.6 15258 -9734.2 -9734.2 14.471 14.461 6.6335 1.0661e+05 2024-05-09 09:47:32,850 INFO [main.py:798]
{rank 0/64} MD step = 293100 step time: 00:00:00.383384 Performance: 35.592 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 09:47:39,741 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 139.05 5638.8 15240 -9600.9 -9600.9 14.475 14.466 6.6337 1.0664e+05 2024-05-09 09:48:18,277 INFO [main.py:798]
{rank 0/64} MD step = 293200 step time: 00:00:00.400164 Performance: 35.592 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 09:48:25,046 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 139.42 5521.7 15281 -9759.1 -9759.1 14.479 14.471 6.6364 1.0668e+05 2024-05-09 09:49:04,992 INFO [main.py:798]
{rank 0/64} MD step = 293300 step time: 00:00:00.396360 Performance: 35.593 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 09:49:13,162 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 137.75 5380.6 15097 -9716.9 -9716.9 14.484 14.476 6.6386 1.067e+05 2024-05-09 09:49:49,720 INFO [main.py:798]
{rank 0/64} MD step = 293400 step time: 00:00:00.386573 Performance: 35.594 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 09:49:56,882 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 139.03 5556.3 15237 -9681.2 -9681.2 14.489 14.482 6.6405 1.067e+05 2024-05-09 09:50:35,092 INFO [main.py:798]
{rank 0/64} MD step = 293500 step time: 00:00:00.421297 Performance: 35.595 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 09:50:43,772 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 139.8 5671.1 15322 -9650.6 -9650.6 14.495 14.487 6.6422 1.0674e+05 2024-05-09 09:51:22,060 INFO [main.py:798]
{rank 0/64} MD step = 293600 step time: 00:00:00.400801 Performance: 35.595 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 09:51:29,609 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 140.22 5780.6 15368 -9587.5 -9587.5 14.5 14.493 6.6414 1.0677e+05 2024-05-09 09:52:07,191 INFO [main.py:798]
{rank 0/64} MD step = 293700 step time: 00:00:00.407142 Performance: 35.596 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 09:52:15,955 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 139.48 5651.5 15287 -9635.6 -9635.6 14.505 14.499 6.6442 1.0682e+05 2024-05-09 09:52:53,692 INFO [main.py:798]
{rank 0/64} MD step = 293800 step time: 00:00:00.392531 Performance: 35.596 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 09:53:00,454 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 142.01 5864 15565 -9701 -9701 14.509 14.504 6.6452 1.0685e+05 2024-05-09 09:53:40,146 INFO [main.py:798]
{rank 0/64} MD step = 293900 step time: 00:00:00.366328 Performance: 35.597 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 09:53:46,704 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 139.51 5606.4 15291 -9684.2 -9684.2 14.515 14.51 6.6473 1.0691e+05 2024-05-09 09:54:25,539 INFO [main.py:798]
{rank 0/64} MD step = 294000 step time: 00:00:00.401653 Performance: 35.598 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 09:54:34,942 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 139.56 5504.6 15296 -9791.8 -9791.8 14.518 14.518 6.6486 1.0693e+05 2024-05-09 09:55:14,300 INFO [main.py:798]
{rank 0/64} MD step = 294100 step time: 00:00:00.382100 Performance: 35.598 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 09:55:20,237 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 139.73 5598.6 15315 -9716.2 -9716.2 14.524 14.522 6.6499 1.0697e+05 2024-05-09 09:55:59,165 INFO [main.py:798]
{rank 0/64} MD step = 294200 step time: 00:00:00.346280 Performance: 35.599 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 09:56:08,595 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 141.07 5772 15462 -9689.7 -9689.7 14.528 14.527 6.6531 1.07e+05 2024-05-09 09:56:48,395 INFO [main.py:798]
{rank 0/64} MD step = 294300 step time: 00:00:00.396160 Performance: 35.598 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 09:56:54,032 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 141.19 5672.1 15475 -9802.6 -9802.6 14.532 14.532 6.6544 1.0702e+05 2024-05-09 09:57:35,733 INFO [main.py:798]
{rank 0/64} MD step = 294400 step time: 00:00:00.386927 Performance: 35.599 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 09:57:43,155 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 139.81 5515.2 15324 -9808.5 -9808.5 14.539 14.539 6.6581 1.0706e+05 2024-05-09 09:58:22,963 INFO [main.py:798]
{rank 0/64} MD step = 294500 step time: 00:00:00.369983 Performance: 35.599 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 09:58:29,504 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 139.01 5575.7 15236 -9660.4 -9660.4 14.542 14.542 6.6598 1.071e+05 2024-05-09 09:59:10,095 INFO [main.py:798]
{rank 0/64} MD step = 294600 step time: 00:00:00.361514 Performance: 35.599 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 09:59:16,069 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 140.62 5788.8 15412 -9623.5 -9623.5 14.547 14.548 6.6612 1.0717e+05 2024-05-09 09:59:54,913 INFO [main.py:798]
{rank 0/64} MD step = 294700 step time: 00:00:00.359156 Performance: 35.600 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 10:00:03,177 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 138.24 5560.7 15151 -9590.7 -9590.7 14.549 14.554 6.6633 1.0719e+05 2024-05-09 10:00:41,725 INFO [main.py:798]
{rank 0/64} MD step = 294800 step time: 00:00:00.393783 Performance: 35.601 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 10:00:47,771 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 140.98 5801.9 15451 -9649.4 -9649.4 14.555 14.561 6.6652 1.0721e+05 2024-05-09 10:01:27,924 INFO [main.py:798]
{rank 0/64} MD step = 294900 step time: 00:00:00.385953 Performance: 35.601 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 10:01:32,900 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 140.66 5752.1 15417 -9664.9 -9664.9 14.56 14.568 6.6664 1.0727e+05 2024-05-09 10:02:11,303 INFO [main.py:798]
{rank 0/64} MD step = 295000 step time: 00:00:00.385777 Performance: 35.603 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 10:02:18,035 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 140.35 5582.5 15383 -9800.2 -9800.2 14.564 14.572 6.6702 1.073e+05 2024-05-09 10:02:56,989 INFO [main.py:798]
{rank 0/64} MD step = 295100 step time: 00:00:00.401557 Performance: 35.603 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 10:03:03,413 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 138.89 5680.2 15222 -9542 -9542 14.568 14.577 6.6721 1.0732e+05 2024-05-09 10:03:41,324 INFO [main.py:798]
{rank 0/64} MD step = 295200 step time: 00:00:00.384796 Performance: 35.604 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 10:03:47,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295200 59040 140.71 5683.6 15422 -9738.6 -9738.6 14.574 14.582 6.6725 1.0735e+05 2024-05-09 10:04:25,061 INFO [main.py:798]
{rank 0/64} MD step = 295300 step time: 00:00:00.402190 Performance: 35.606 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:04:30,269 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 138.4 5493.8 15169 -9674.8 -9674.8 14.579 14.584 6.6749 1.0741e+05 2024-05-09 10:05:08,905 INFO [main.py:798]
{rank 0/64} MD step = 295400 step time: 00:00:00.347993 Performance: 35.607 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:05:19,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295400 59080 139.87 5574.6 15330 -9755.3 -9755.3 14.583 14.588 6.6764 1.0743e+05 2024-05-09 10:05:58,101 INFO [main.py:798]
{rank 0/64} MD step = 295500 step time: 00:00:00.379440 Performance: 35.607 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:06:04,684 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 138.42 5464.1 15171 -9706.6 -9706.6 14.587 14.592 6.6783 1.0747e+05 2024-05-09 10:06:57,082 INFO [main.py:798]
{rank 0/64} MD step = 295600 step time: 00:00:00.361489 Performance: 35.604 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 10:07:03,055 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 136.5 5123.2 14961 -9837.8 -9837.8 14.592 14.595 6.6807 1.075e+05 2024-05-09 10:07:42,014 INFO [main.py:798]
{rank 0/64} MD step = 295700 step time: 00:00:00.354464 Performance: 35.605 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-09 10:07:46,462 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 139.93 5622.2 15336 -9714 -9714 14.595 14.6 6.6845 1.0756e+05 2024-05-09 10:08:24,820 INFO [main.py:798]
{rank 0/64} MD step = 295800 step time: 00:00:00.369340 Performance: 35.606 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:08:31,098 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 139.35 5499.1 15273 -9774.3 -9774.3 14.601 14.604 6.6848 1.0758e+05 2024-05-09 10:09:08,738 INFO [main.py:798]
{rank 0/64} MD step = 295900 step time: 00:00:00.387316 Performance: 35.607 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:09:14,781 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 138.88 5751.4 15222 -9470.3 -9470.3 14.606 14.608 6.6881 1.0765e+05 2024-05-09 10:09:52,553 INFO [main.py:798]
{rank 0/64} MD step = 296000 step time: 00:00:00.371669 Performance: 35.609 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:09:57,263 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 139.56 5649.3 15296 -9646.8 -9646.8 14.612 14.613 6.6896 1.077e+05 2024-05-09 10:10:36,765 INFO [main.py:798]
{rank 0/64} MD step = 296100 step time: 00:00:00.405120 Performance: 35.610 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:10:44,011 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 138.93 5529.4 15227 -9697.8 -9697.8 14.617 14.616 6.6925 1.0771e+05 2024-05-09 10:11:21,450 INFO [main.py:798]
{rank 0/64} MD step = 296200 step time: 00:00:00.380286 Performance: 35.611 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:11:29,757 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 139.47 5571.4 15286 -9714.4 -9714.4 14.622 14.621 6.6945 1.0772e+05 2024-05-09 10:12:08,680 INFO [main.py:798]
{rank 0/64} MD step = 296300 step time: 00:00:00.381721 Performance: 35.611 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:12:15,090 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 140.91 5759.6 15444 -9684 -9684 14.628 14.625 6.6963 1.0778e+05 2024-05-09 10:12:55,093 INFO [main.py:798]
{rank 0/64} MD step = 296400 step time: 00:00:00.371576 Performance: 35.611 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:13:05,959 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 139.38 5744.4 15276 -9532.1 -9532.1 14.634 14.632 6.6978 1.0785e+05 2024-05-09 10:13:44,242 INFO [main.py:798]
{rank 0/64} MD step = 296500 step time: 00:00:00.414401 Performance: 35.611 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:13:49,690 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 141.68 5973.2 15528 -9555.1 -9555.1 14.639 14.636 6.7001 1.0785e+05 2024-05-09 10:14:29,031 INFO [main.py:798]
{rank 0/64} MD step = 296600 step time: 00:00:00.385778 Performance: 35.612 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:14:35,034 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 141.73 5772.4 15534 -9761.9 -9761.9 14.645 14.641 6.7029 1.0788e+05 2024-05-09 10:15:14,485 INFO [main.py:798]
{rank 0/64} MD step = 296700 step time: 00:00:00.398561 Performance: 35.613 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:15:19,759 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 141.52 5744 15510 -9766.4 -9766.4 14.652 14.647 6.7086 1.0791e+05 2024-05-09 10:15:58,250 INFO [main.py:798]
{rank 0/64} MD step = 296800 step time: 00:00:00.377979 Performance: 35.614 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:16:05,818 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 141.42 5823.3 15500 -9676.8 -9676.8 14.658 14.65 6.7104 1.0797e+05 2024-05-09 10:16:44,495 INFO [main.py:798]
{rank 0/64} MD step = 296900 step time: 00:00:00.422537 Performance: 35.615 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:16:50,861 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 138.9 5503.1 15223 -9720.1 -9720.1 14.664 14.656 6.7128 1.0798e+05 2024-05-09 10:17:31,357 INFO [main.py:798]
{rank 0/64} MD step = 297000 step time: 00:00:00.402529 Performance: 35.615 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:17:36,757 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 141.53 5772.3 15512 -9739.5 -9739.5 14.671 14.66 6.7141 1.0802e+05 2024-05-09 10:18:15,599 INFO [main.py:798]
{rank 0/64} MD step = 297100 step time: 00:00:00.413612 Performance: 35.616 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:18:24,636 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 139.58 5539 15298 -9759 -9759 14.677 14.664 6.7161 1.0807e+05 2024-05-09 10:19:03,299 INFO [main.py:798]
{rank 0/64} MD step = 297200 step time: 00:00:00.376679 Performance: 35.616 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:19:10,672 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 140.51 5637.5 15400 -9762.6 -9762.6 14.682 14.668 6.7189 1.081e+05 2024-05-09 10:19:49,363 INFO [main.py:798]
{rank 0/64} MD step = 297300 step time: 00:00:00.404485 Performance: 35.617 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:20:00,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297300 59460 139.76 5635.4 15318 -9682.5 -9682.5 14.685 14.673 6.7217 1.0812e+05 2024-05-09 10:20:39,715 INFO [main.py:798]
{rank 0/64} MD step = 297400 step time: 00:00:00.352189 Performance: 35.617 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:20:45,830 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 139.93 5610.4 15337 -9726.5 -9726.5 14.689 14.678 6.7246 1.0816e+05 2024-05-09 10:21:26,776 INFO [main.py:798]
{rank 0/64} MD step = 297500 step time: 00:00:00.394138 Performance: 35.617 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:21:34,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297500 59500 140.18 5752.6 15364 -9611 -9611 14.693 14.683 6.7279 1.0823e+05 2024-05-09 10:22:12,471 INFO [main.py:798]
{rank 0/64} MD step = 297600 step time: 00:00:00.350785 Performance: 35.618 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:22:18,880 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 139.62 5704.9 15303 -9597.6 -9597.6 14.698 14.688 6.7295 1.0827e+05 2024-05-09 10:22:59,487 INFO [main.py:798]
{rank 0/64} MD step = 297700 step time: 00:00:00.391976 Performance: 35.618 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:23:04,312 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 139.97 5538.1 15341 -9803.2 -9803.2 14.702 14.693 6.7297 1.0826e+05 2024-05-09 10:23:43,822 INFO [main.py:798]
{rank 0/64} MD step = 297800 step time: 00:00:00.397273 Performance: 35.619 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:23:51,182 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 141.07 5688 15462 -9773.8 -9773.8 14.709 14.696 6.7319 1.0834e+05 2024-05-09 10:24:28,410 INFO [main.py:798]
{rank 0/64} MD step = 297900 step time: 00:00:00.366813 Performance: 35.620 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:24:35,531 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 140.05 5658 15349 -9691.5 -9691.5 14.715 14.699 6.7324 1.0836e+05 2024-05-09 10:25:15,194 INFO [main.py:798]
{rank 0/64} MD step = 298000 step time: 00:00:00.363253 Performance: 35.620 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:25:22,337 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 140.57 5734.9 15406 -9671.6 -9671.6 14.722 14.703 6.7349 1.0841e+05 2024-05-09 10:26:00,867 INFO [main.py:798]
{rank 0/64} MD step = 298100 step time: 00:00:00.342083 Performance: 35.621 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:26:05,817 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 142.3 5846.2 15596 -9749.6 -9749.6 14.725 14.708 6.7376 1.0844e+05 2024-05-09 10:26:45,146 INFO [main.py:798]
{rank 0/64} MD step = 298200 step time: 00:00:00.388593 Performance: 35.622 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:26:53,237 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 141.3 5803.3 15487 -9683.4 -9683.4 14.732 14.713 6.7388 1.085e+05 2024-05-09 10:27:32,242 INFO [main.py:798]
{rank 0/64} MD step = 298300 step time: 00:00:00.350213 Performance: 35.622 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-09 10:27:39,079 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 139.92 5738.3 15336 -9597.2 -9597.2 14.736 14.718 6.7389 1.0852e+05 2024-05-09 10:28:18,504 INFO [main.py:798]
{rank 0/64} MD step = 298400 step time: 00:00:00.383395 Performance: 35.623 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-09 10:28:26,837 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 141.33 5780.4 15490 -9709.5 -9709.5 14.74 14.724 6.7394 1.0856e+05 2024-05-09 10:29:06,788 INFO [main.py:798]
{rank 0/64} MD step = 298500 step time: 00:00:00.383941 Performance: 35.623 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-09 10:29:12,396 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 140.69 5860.9 15420 -9558.9 -9558.9 14.745 14.732 6.7422 1.0861e+05 2024-05-09 10:29:51,067 INFO [main.py:798]
{rank 0/64} MD step = 298600 step time: 00:00:00.360018 Performance: 35.624 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-09 10:29:57,244 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 138.58 5538.9 15188 -9649.3 -9649.3 14.75 14.736 6.7446 1.0865e+05 2024-05-09 10:30:36,069 INFO [main.py:798]
{rank 0/64} MD step = 298700 step time: 00:00:00.398607 Performance: 35.625 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-09 10:30:42,124 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 139.48 5551.5 15287 -9735.2 -9735.2 14.755 14.742 6.7475 1.0864e+05 2024-05-09 10:31:21,322 INFO [main.py:798]
{rank 0/64} MD step = 298800 step time: 00:00:00.426669 Performance: 35.626 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-09 10:31:28,751 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 140.04 5798.6 15349 -9550.3 -9550.3 14.76 14.746 6.749 1.0871e+05 2024-05-09 10:32:07,849 INFO [main.py:798]
{rank 0/64} MD step = 298900 step time: 00:00:00.378567 Performance: 35.626 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-09 10:32:13,993 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 139.52 5529 15292 -9762.6 -9762.6 14.765 14.748 6.7507 1.0873e+05 2024-05-09 10:32:52,672 INFO [main.py:798]
{rank 0/64} MD step = 299000 step time: 00:00:00.399117 Performance: 35.627 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-09 10:32:58,469 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 139.96 5624.3 15340 -9715.5 -9715.5 14.768 14.753 6.7543 1.0875e+05 2024-05-09 10:33:36,360 INFO [main.py:798]
{rank 0/64} MD step = 299100 step time: 00:00:00.369794 Performance: 35.628 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-09 10:33:42,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299100 59820 141.85 5768.3 15547 -9778.4 -9778.4 14.773 14.756 6.7559 1.0879e+05 2024-05-09 10:34:20,346 INFO [main.py:798]
{rank 0/64} MD step = 299200 step time: 00:00:00.364953 Performance: 35.629 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-09 10:34:25,199 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 141.09 5790.6 15463 -9672.6 -9672.6 14.779 14.761 6.7583 1.0885e+05 2024-05-09 10:35:05,094 INFO [main.py:798]
{rank 0/64} MD step = 299300 step time: 00:00:00.382217 Performance: 35.630 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-09 10:35:10,017 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 139.99 5676.5 15343 -9667 -9667 14.784 14.769 6.7602 1.0887e+05 2024-05-09 10:35:49,702 INFO [main.py:798]
{rank 0/64} MD step = 299400 step time: 00:00:00.387657 Performance: 35.631 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-09 10:35:53,866 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 142.37 5943.7 15604 -9660.6 -9660.6 14.789 14.772 6.7614 1.0892e+05 2024-05-09 10:36:33,426 INFO [main.py:798]
{rank 0/64} MD step = 299500 step time: 00:00:00.354252 Performance: 35.633 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-09 10:36:38,889 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 142.95 5909.6 15668 -9758.2 -9758.2 14.793 14.776 6.7651 1.0895e+05 2024-05-09 10:37:18,056 INFO [main.py:798]
{rank 0/64} MD step = 299600 step time: 00:00:00.366758 Performance: 35.633 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-09 10:37:23,429 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 140.69 5678.8 15420 -9741.2 -9741.2 14.798 14.779 6.7663 1.09e+05 2024-05-09 10:38:02,591 INFO [main.py:798]
{rank 0/64} MD step = 299700 step time: 00:00:00.360387 Performance: 35.634 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-09 10:38:09,125 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 139.28 5505 15265 -9760.4 -9760.4 14.803 14.783 6.7686 1.0902e+05 2024-05-09 10:38:47,720 INFO [main.py:798]
{rank 0/64} MD step = 299800 step time: 00:00:00.398153 Performance: 35.635 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-09 10:38:54,696 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 141.8 5902.9 15542 -9638.7 -9638.7 14.808 14.789 6.7689 1.0906e+05 2024-05-09 10:39:33,789 INFO [main.py:798]
{rank 0/64} MD step = 299900 step time: 00:00:00.371085 Performance: 35.636 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-09 10:39:40,355 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 139.56 5537.3 15296 -9758.9 -9758.9 14.812 14.792 6.7715 1.0913e+05 2024-05-09 10:40:18,473 INFO [main.py:798]
{rank 0/64} MD step = 300000 step time: 00:00:00.381992 Performance: 35.637 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-09 10:40:23,667 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 139.54 5722.6 15294 -9571 -9571 14.817 14.796 6.7743 1.0916e+05 2024-05-09 10:41:03,770 INFO [main.py:798]
{rank 0/64} MD step = 300100 step time: 00:00:00.383061 Performance: 35.638 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-09 10:41:11,883 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 140.09 5660.3 15354 -9694.1 -9694.1 14.821 14.802 6.7774 1.0917e+05 2024-05-09 10:41:51,411 INFO [main.py:798]
{rank 0/64} MD step = 300200 step time: 00:00:00.397734 Performance: 35.638 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-09 10:41:58,812 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 140.27 5651.6 15374 -9722.5 -9722.5 14.827 14.809 6.78 1.0923e+05 2024-05-09 10:42:38,600 INFO [main.py:798]
{rank 0/64} MD step = 300300 step time: 00:00:00.395190 Performance: 35.638 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-09 10:42:43,415 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 142.65 5964 15635 -9671 -9671 14.832 14.813 6.7823 1.0926e+05 2024-05-09 10:43:22,723 INFO [main.py:798]
{rank 0/64} MD step = 300400 step time: 00:00:00.384930 Performance: 35.639 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-09 10:43:30,649 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 140.24 5779.6 15371 -9591.2 -9591.2 14.837 14.815 6.7834 1.0928e+05 2024-05-09 10:44:09,208 INFO [main.py:798]
{rank 0/64} MD step = 300500 step time: 00:00:00.380832 Performance: 35.640 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-09 10:44:16,317 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 139.94 5619.7 15337 -9717.4 -9717.4 14.842 14.822 6.7854 1.0935e+05 2024-05-09 10:44:54,014 INFO [main.py:798]
{rank 0/64} MD step = 300600 step time: 00:00:00.366854 Performance: 35.641 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 10:45:00,620 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 142.1 5948.7 15574 -9625.6 -9625.6 14.845 14.825 6.7888 1.0939e+05 2024-05-09 10:45:39,999 INFO [main.py:798]
{rank 0/64} MD step = 300700 step time: 00:00:00.382933 Performance: 35.641 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 10:45:45,561 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 142.41 5892.1 15608 -9716.3 -9716.3 14.852 14.828 6.7897 1.0942e+05 2024-05-09 10:46:25,619 INFO [main.py:798]
{rank 0/64} MD step = 300800 step time: 00:00:00.362465 Performance: 35.642 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 10:46:33,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300800 60160 139.72 5580.6 15313 -9732.7 -9732.7 14.856 14.832 6.7935 1.0945e+05 2024-05-09 10:47:11,655 INFO [main.py:798]
{rank 0/64} MD step = 300900 step time: 00:00:00.365848 Performance: 35.642 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 10:47:17,821 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 140.19 5604.6 15365 -9760.5 -9760.5 14.861 14.836 6.795 1.0949e+05 2024-05-09 10:47:56,365 INFO [main.py:798]
{rank 0/64} MD step = 301000 step time: 00:00:00.370780 Performance: 35.643 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 10:48:02,483 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 138.64 5475.9 15195 -9719.4 -9719.4 14.865 14.84 6.7975 1.0954e+05 2024-05-09 10:48:43,392 INFO [main.py:798]
{rank 0/64} MD step = 301100 step time: 00:00:00.359419 Performance: 35.644 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 10:48:49,884 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 140.72 5728.2 15423 -9694.5 -9694.5 14.87 14.845 6.7999 1.0957e+05 2024-05-09 10:49:27,728 INFO [main.py:798]
{rank 0/64} MD step = 301200 step time: 00:00:00.362402 Performance: 35.645 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 10:49:33,422 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 140.7 5756.3 15421 -9664.5 -9664.5 14.875 14.85 6.8018 1.0959e+05 2024-05-09 10:50:14,425 INFO [main.py:798]
{rank 0/64} MD step = 301300 step time: 00:00:00.383889 Performance: 35.645 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 10:50:20,589 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 139.26 5575.7 15263 -9687.5 -9687.5 14.879 14.853 6.8043 1.0964e+05 2024-05-09 10:50:58,466 INFO [main.py:798]
{rank 0/64} MD step = 301400 step time: 00:00:00.354062 Performance: 35.646 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 10:51:04,913 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 140.66 5708.7 15417 -9707.8 -9707.8 14.883 14.859 6.8059 1.0966e+05 2024-05-09 10:51:42,789 INFO [main.py:798]
{rank 0/64} MD step = 301500 step time: 00:00:00.343191 Performance: 35.647 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 10:51:54,033 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 142.26 5797.4 15592 -9794.2 -9794.2 14.891 14.863 6.8111 1.097e+05 2024-05-09 10:52:33,164 INFO [main.py:798]
{rank 0/64} MD step = 301600 step time: 00:00:00.398434 Performance: 35.647 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 10:52:39,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301600 60320 139.59 5736.4 15299 -9562.8 -9562.8 14.896 14.867 6.8132 1.0976e+05 2024-05-09 10:53:16,920 INFO [main.py:798]
{rank 0/64} MD step = 301700 step time: 00:00:00.427060 Performance: 35.648 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 10:53:23,393 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 141.33 5896.5 15490 -9593.6 -9593.6 14.901 14.872 6.8161 1.0979e+05 2024-05-09 10:54:00,860 INFO [main.py:798]
{rank 0/64} MD step = 301800 step time: 00:00:00.374187 Performance: 35.649 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 10:54:06,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301800 60360 138.83 5517.1 15216 -9699.4 -9699.4 14.905 14.875 6.8188 1.0981e+05 2024-05-09 10:54:45,106 INFO [main.py:798]
{rank 0/64} MD step = 301900 step time: 00:00:00.352032 Performance: 35.650 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 10:54:51,021 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 140.28 5643.7 15375 -9730.8 -9730.8 14.911 14.88 6.8201 1.0984e+05 2024-05-09 10:55:30,124 INFO [main.py:798]
{rank 0/64} MD step = 302000 step time: 00:00:00.408605 Performance: 35.651 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 10:55:35,001 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 137.88 5388.5 15112 -9723.3 -9723.3 14.914 14.881 6.8225 1.0988e+05 2024-05-09 10:56:15,711 INFO [main.py:798]
{rank 0/64} MD step = 302100 step time: 00:00:00.341005 Performance: 35.652 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 10:56:21,929 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 140.48 5769.6 15397 -9627.4 -9627.4 14.919 14.886 6.8243 1.0992e+05 2024-05-09 10:57:02,252 INFO [main.py:798]
{rank 0/64} MD step = 302200 step time: 00:00:00.378916 Performance: 35.652 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 10:57:11,502 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 138.45 5596.4 15174 -9577.6 -9577.6 14.926 14.89 6.8271 1.0998e+05 2024-05-09 10:57:50,099 INFO [main.py:798]
{rank 0/64} MD step = 302300 step time: 00:00:00.381571 Performance: 35.652 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 10:57:56,710 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 138.69 5641.1 15201 -9560 -9560 14.93 14.895 6.8296 1.1001e+05 2024-05-09 10:58:34,426 INFO [main.py:798]
{rank 0/64} MD step = 302400 step time: 00:00:00.344257 Performance: 35.653 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 10:58:41,772 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 138.57 5432.3 15187 -9754.9 -9754.9 14.936 14.901 6.8324 1.1004e+05 2024-05-09 10:59:21,710 INFO [main.py:798]
{rank 0/64} MD step = 302500 step time: 00:00:00.354978 Performance: 35.654 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 10:59:29,984 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 139.45 5624.6 15284 -9659.7 -9659.7 14.941 14.905 6.8331 1.1007e+05 2024-05-09 11:00:07,275 INFO [main.py:798]
{rank 0/64} MD step = 302600 step time: 00:00:00.356627 Performance: 35.654 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 11:00:13,746 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 138.74 5479.3 15206 -9726.7 -9726.7 14.948 14.909 6.8334 1.1012e+05 2024-05-09 11:00:51,345 INFO [main.py:798]
{rank 0/64} MD step = 302700 step time: 00:00:00.374730 Performance: 35.655 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 11:00:58,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302700 60540 139.64 5552.5 15304 -9751.9 -9751.9 14.952 14.913 6.8357 1.1016e+05 2024-05-09 11:01:36,799 INFO [main.py:798]
{rank 0/64} MD step = 302800 step time: 00:00:00.390364 Performance: 35.656 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 11:01:43,455 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 139.73 5533.1 15315 -9781.5 -9781.5 14.956 14.919 6.8401 1.1018e+05 2024-05-09 11:02:23,886 INFO [main.py:798]
{rank 0/64} MD step = 302900 step time: 00:00:00.361517 Performance: 35.656 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 11:02:34,133 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 139.86 5538.4 15328 -9790 -9790 14.961 14.924 6.8431 1.1021e+05 2024-05-09 11:03:11,675 INFO [main.py:798]
{rank 0/64} MD step = 303000 step time: 00:00:00.390515 Performance: 35.657 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 11:03:17,190 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 142.52 5792.7 15621 -9828 -9828 14.968 14.931 6.8461 1.1025e+05 2024-05-09 11:04:01,341 INFO [main.py:798]
{rank 0/64} MD step = 303100 step time: 00:00:00.426646 Performance: 35.656 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 11:04:08,637 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 141.8 5785.5 15542 -9756.4 -9756.4 14.972 14.936 6.8468 1.1033e+05 2024-05-09 11:04:46,458 INFO [main.py:798]
{rank 0/64} MD step = 303200 step time: 00:00:00.380383 Performance: 35.657 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-09 11:04:52,949 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 138.24 5365.4 15151 -9785.6 -9785.6 14.977 14.94 6.8493 1.1036e+05 2024-05-09 11:05:31,334 INFO [main.py:798]
{rank 0/64} MD step = 303300 step time: 00:00:00.378607 Performance: 35.658 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:05:38,446 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 141.67 5728.9 15527 -9798.4 -9798.4 14.982 14.946 6.8504 1.1038e+05 2024-05-09 11:06:16,015 INFO [main.py:798]
{rank 0/64} MD step = 303400 step time: 00:00:00.386613 Performance: 35.659 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:06:24,166 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 137.98 5397.8 15123 -9725.2 -9725.2 14.986 14.949 6.8523 1.1043e+05 2024-05-09 11:07:03,409 INFO [main.py:798]
{rank 0/64} MD step = 303500 step time: 00:00:00.383276 Performance: 35.659 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:07:09,420 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 139.24 5608.7 15261 -9652 -9652 14.993 14.952 6.8555 1.1048e+05 2024-05-09 11:07:46,608 INFO [main.py:798]
{rank 0/64} MD step = 303600 step time: 00:00:00.383717 Performance: 35.660 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:07:53,308 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 140.06 5681.1 15350 -9669.2 -9669.2 14.995 14.957 6.858 1.1048e+05 2024-05-09 11:08:33,146 INFO [main.py:798]
{rank 0/64} MD step = 303700 step time: 00:00:00.385348 Performance: 35.661 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:08:39,641 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 140.98 5735 15452 -9716.7 -9716.7 14.998 14.962 6.86 1.1052e+05 2024-05-09 11:09:18,677 INFO [main.py:798]
{rank 0/64} MD step = 303800 step time: 00:00:00.406796 Performance: 35.662 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:09:28,005 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 139.65 5535.1 15306 -9770.6 -9770.6 15.005 14.968 6.8618 1.1053e+05 2024-05-09 11:10:11,287 INFO [main.py:798]
{rank 0/64} MD step = 303900 step time: 00:00:00.399769 Performance: 35.661 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:10:17,078 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 137.12 5429.7 15028 -9598.3 -9598.3 15.01 14.971 6.8626 1.1059e+05 2024-05-09 11:10:55,293 INFO [main.py:798]
{rank 0/64} MD step = 304000 step time: 00:00:00.394473 Performance: 35.662 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:11:00,770 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 140.77 5707.5 15428 -9721 -9721 15.014 14.977 6.8655 1.1065e+05 2024-05-09 11:11:38,575 INFO [main.py:798]
{rank 0/64} MD step = 304100 step time: 00:00:00.415737 Performance: 35.663 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:11:45,866 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 138.06 5471.8 15131 -9659.2 -9659.2 15.017 14.982 6.8697 1.1066e+05 2024-05-09 11:12:23,359 INFO [main.py:798]
{rank 0/64} MD step = 304200 step time: 00:00:00.366013 Performance: 35.664 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:12:29,299 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 138.66 5494.7 15197 -9702.2 -9702.2 15.024 14.986 6.8711 1.1068e+05 2024-05-09 11:13:06,102 INFO [main.py:798]
{rank 0/64} MD step = 304300 step time: 00:00:00.391709 Performance: 35.665 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:13:10,810 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 140.32 5670.3 15379 -9708.9 -9708.9 15.03 14.991 6.872 1.1074e+05 2024-05-09 11:13:50,163 INFO [main.py:798]
{rank 0/64} MD step = 304400 step time: 00:00:00.387957 Performance: 35.666 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:13:57,125 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 139.41 5553.7 15279 -9725.6 -9725.6 15.033 14.995 6.8756 1.1076e+05 2024-05-09 11:14:35,934 INFO [main.py:798]
{rank 0/64} MD step = 304500 step time: 00:00:00.390521 Performance: 35.667 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:14:42,936 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 139.91 5644.6 15334 -9689.2 -9689.2 15.039 14.999 6.8768 1.1082e+05 2024-05-09 11:15:20,440 INFO [main.py:798]
{rank 0/64} MD step = 304600 step time: 00:00:00.379926 Performance: 35.668 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:15:27,677 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 138.41 5394.3 15170 -9775.8 -9775.8 15.045 15.004 6.8799 1.1083e+05 2024-05-09 11:16:06,446 INFO [main.py:798]
{rank 0/64} MD step = 304700 step time: 00:00:00.393208 Performance: 35.668 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:16:12,459 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 139.12 5670 15248 -9577.9 -9577.9 15.049 15.009 6.8828 1.1086e+05 2024-05-09 11:16:52,428 INFO [main.py:798]
{rank 0/64} MD step = 304800 step time: 00:00:00.411001 Performance: 35.669 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:16:58,820 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 139.33 5660.2 15271 -9611.1 -9611.1 15.053 15.012 6.8855 1.1087e+05 2024-05-09 11:17:40,865 INFO [main.py:798]
{rank 0/64} MD step = 304900 step time: 00:00:00.389348 Performance: 35.669 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:17:51,411 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 138.66 5425 15197 -9772.1 -9772.1 15.058 15.015 6.8865 1.109e+05 2024-05-09 11:18:29,126 INFO [main.py:798]
{rank 0/64} MD step = 305000 step time: 00:00:00.362197 Performance: 35.669 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:18:38,413 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 139.14 5641.1 15250 -9608.6 -9608.6 15.066 15.021 6.8881 1.1092e+05 2024-05-09 11:19:15,553 INFO [main.py:798]
{rank 0/64} MD step = 305100 step time: 00:00:00.387764 Performance: 35.670 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:19:20,563 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 141.23 5777.1 15479 -9701.6 -9701.6 15.071 15.026 6.8928 1.1097e+05 2024-05-09 11:19:59,709 INFO [main.py:798]
{rank 0/64} MD step = 305200 step time: 00:00:00.386543 Performance: 35.671 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:20:06,927 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 140.6 5639.8 15410 -9770.3 -9770.3 15.076 15.032 6.8953 1.1101e+05 2024-05-09 11:20:45,775 INFO [main.py:798]
{rank 0/64} MD step = 305300 step time: 00:00:00.387977 Performance: 35.671 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:20:53,596 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 140.66 5634.7 15417 -9781.8 -9781.8 15.082 15.038 6.8983 1.1106e+05 2024-05-09 11:21:31,544 INFO [main.py:798]
{rank 0/64} MD step = 305400 step time: 00:00:00.405416 Performance: 35.672 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:21:38,697 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 140.44 5754.6 15392 -9637.3 -9637.3 15.086 15.042 6.8999 1.1111e+05 2024-05-09 11:22:17,676 INFO [main.py:798]
{rank 0/64} MD step = 305500 step time: 00:00:00.374195 Performance: 35.672 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:22:22,318 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 137.42 5355.5 15062 -9706.2 -9706.2 15.092 15.048 6.9019 1.1113e+05 2024-05-09 11:23:02,435 INFO [main.py:798]
{rank 0/64} MD step = 305600 step time: 00:00:00.378197 Performance: 35.673 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:23:09,400 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 140.79 5669.6 15431 -9761 -9761 15.099 15.05 6.9019 1.1117e+05 2024-05-09 11:23:48,088 INFO [main.py:798]
{rank 0/64} MD step = 305700 step time: 00:00:00.352526 Performance: 35.674 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-09 11:23:54,985 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 137.88 5490.3 15112 -9621.8 -9621.8 15.104 15.055 6.906 1.1121e+05 2024-05-09 11:24:31,522 INFO [main.py:798]
{rank 0/64} MD step = 305800 step time: 00:00:00.346224 Performance: 35.675 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:24:39,354 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 139.14 5585.7 15249 -9663.8 -9663.8 15.108 15.058 6.9079 1.1127e+05 2024-05-09 11:25:18,696 INFO [main.py:798]
{rank 0/64} MD step = 305900 step time: 00:00:00.377742 Performance: 35.675 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:25:26,747 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 141.02 5798.6 15456 -9657.4 -9657.4 15.113 15.062 6.9104 1.1129e+05 2024-05-09 11:26:05,444 INFO [main.py:798]
{rank 0/64} MD step = 306000 step time: 00:00:00.393542 Performance: 35.676 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:26:13,684 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 139.64 5656.9 15305 -9648.2 -9648.2 15.117 15.067 6.9124 1.1133e+05 2024-05-09 11:26:51,375 INFO [main.py:798]
{rank 0/64} MD step = 306100 step time: 00:00:00.372162 Performance: 35.676 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:26:58,350 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 142.48 5869.7 15615 -9745.7 -9745.7 15.12 15.073 6.9139 1.1139e+05 2024-05-09 11:27:36,234 INFO [main.py:798]
{rank 0/64} MD step = 306200 step time: 00:00:00.396845 Performance: 35.677 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:27:45,643 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 137.97 5368.3 15122 -9753.5 -9753.5 15.124 15.076 6.9154 1.1143e+05 2024-05-09 11:28:23,738 INFO [main.py:798]
{rank 0/64} MD step = 306300 step time: 00:00:00.396305 Performance: 35.678 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:28:32,002 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 140 5728.7 15344 -9615.6 -9615.6 15.128 15.081 6.918 1.1148e+05 2024-05-09 11:29:09,576 INFO [main.py:798]
{rank 0/64} MD step = 306400 step time: 00:00:00.385991 Performance: 35.678 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:29:15,982 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 140.81 5773.5 15433 -9659.9 -9659.9 15.132 15.085 6.9219 1.1155e+05 2024-05-09 11:29:53,319 INFO [main.py:798]
{rank 0/64} MD step = 306500 step time: 00:00:00.385616 Performance: 35.679 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:29:58,762 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 140.05 5538.8 15350 -9811.1 -9811.1 15.137 15.09 6.9229 1.1157e+05 2024-05-09 11:30:38,832 INFO [main.py:798]
{rank 0/64} MD step = 306600 step time: 00:00:00.383002 Performance: 35.680 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:30:48,492 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 139.86 5750.6 15329 -9578.3 -9578.3 15.142 15.096 6.9245 1.1161e+05 2024-05-09 11:31:26,038 INFO [main.py:798]
{rank 0/64} MD step = 306700 step time: 00:00:00.377629 Performance: 35.680 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:31:33,261 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 140.13 5687.7 15359 -9670.9 -9670.9 15.147 15.1 6.9272 1.1165e+05 2024-05-09 11:32:12,192 INFO [main.py:798]
{rank 0/64} MD step = 306800 step time: 00:00:00.411232 Performance: 35.681 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:32:24,630 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 140.31 5742.5 15378 -9635.2 -9635.2 15.152 15.107 6.9291 1.1169e+05 2024-05-09 11:33:03,762 INFO [main.py:798]
{rank 0/64} MD step = 306900 step time: 00:00:00.388799 Performance: 35.680 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:33:16,456 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 140.05 5639.7 15349 -9709.5 -9709.5 15.155 15.112 6.9325 1.1169e+05 2024-05-09 11:33:53,475 INFO [main.py:798]
{rank 0/64} MD step = 307000 step time: 00:00:00.381010 Performance: 35.680 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:34:00,615 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 139.64 5593.2 15305 -9712 -9712 15.16 15.117 6.934 1.1175e+05 2024-05-09 11:34:39,643 INFO [main.py:798]
{rank 0/64} MD step = 307100 step time: 00:00:00.362790 Performance: 35.680 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:34:45,206 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 138.99 5582.1 15233 -9651.1 -9651.1 15.166 15.122 6.9367 1.1178e+05 2024-05-09 11:35:24,574 INFO [main.py:798]
{rank 0/64} MD step = 307200 step time: 00:00:00.381609 Performance: 35.681 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:35:31,588 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 142.04 6005.1 15568 -9563 -9563 15.17 15.126 6.938 1.1183e+05 2024-05-09 11:36:09,581 INFO [main.py:798]
{rank 0/64} MD step = 307300 step time: 00:00:00.365364 Performance: 35.682 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:36:14,406 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 141 5660.2 15454 -9793.5 -9793.5 15.175 15.131 6.9395 1.1182e+05 2024-05-09 11:36:52,723 INFO [main.py:798]
{rank 0/64} MD step = 307400 step time: 00:00:00.383138 Performance: 35.683 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:37:00,265 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 139.98 5588.3 15342 -9754 -9754 15.18 15.135 6.942 1.1186e+05 2024-05-09 11:37:38,445 INFO [main.py:798]
{rank 0/64} MD step = 307500 step time: 00:00:00.373516 Performance: 35.684 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:37:46,679 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 138.8 5530.8 15213 -9681.9 -9681.9 15.184 15.14 6.9429 1.1191e+05 2024-05-09 11:38:25,217 INFO [main.py:798]
{rank 0/64} MD step = 307600 step time: 00:00:00.376042 Performance: 35.684 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:38:32,276 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 142.53 6011.3 15621 -9609.7 -9609.7 15.19 15.145 6.946 1.1196e+05 2024-05-09 11:39:11,121 INFO [main.py:798]
{rank 0/64} MD step = 307700 step time: 00:00:00.399328 Performance: 35.685 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:39:17,498 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 139.57 5596 15297 -9700.7 -9700.7 15.195 15.149 6.9483 1.1201e+05 2024-05-09 11:39:55,511 INFO [main.py:798]
{rank 0/64} MD step = 307800 step time: 00:00:00.388422 Performance: 35.686 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:40:02,346 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307800 61560 139.4 5612.3 15278 -9665.8 -9665.8 15.201 15.153 6.9499 1.1201e+05 2024-05-09 11:40:41,238 INFO [main.py:798]
{rank 0/64} MD step = 307900 step time: 00:00:00.382205 Performance: 35.686 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:40:49,192 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 141.53 5657.8 15512 -9853.9 -9853.9 15.207 15.157 6.952 1.1207e+05 2024-05-09 11:41:27,227 INFO [main.py:798]
{rank 0/64} MD step = 308000 step time: 00:00:00.392645 Performance: 35.687 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-09 11:41:33,891 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 138.77 5595.3 15210 -9614.3 -9614.3 15.211 15.161 6.9555 1.1211e+05 2024-05-09 11:42:10,677 INFO [main.py:798]
{rank 0/64} MD step = 308100 step time: 00:00:00.364096 Performance: 35.688 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-09 11:42:17,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308100 61620 139.78 5755.4 15320 -9564.2 -9564.2 15.214 15.167 6.9588 1.1215e+05 2024-05-09 11:42:54,576 INFO [main.py:798]
{rank 0/64} MD step = 308200 step time: 00:00:00.385557 Performance: 35.689 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-09 11:43:01,872 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 139.21 5576.7 15258 -9681.1 -9681.1 15.22 15.17 6.9606 1.1219e+05 2024-05-09 11:43:39,755 INFO [main.py:798]
{rank 0/64} MD step = 308300 step time: 00:00:00.404821 Performance: 35.690 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-09 11:43:45,695 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308300 61660 139.4 5628.4 15279 -9650.2 -9650.2 15.223 15.174 6.964 1.1219e+05 2024-05-09 11:44:26,272 INFO [main.py:798]
{rank 0/64} MD step = 308400 step time: 00:00:00.404560 Performance: 35.691 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-09 11:44:33,559 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 138.91 5570.4 15225 -9654.2 -9654.2 15.23 15.18 6.9647 1.1225e+05 2024-05-09 11:45:11,928 INFO [main.py:798]
{rank 0/64} MD step = 308500 step time: 00:00:00.390949 Performance: 35.691 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-09 11:45:19,202 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 140.66 5618.7 15417 -9798.1 -9798.1 15.235 15.184 6.9662 1.1229e+05 2024-05-09 11:45:57,673 INFO [main.py:798]
{rank 0/64} MD step = 308600 step time: 00:00:00.398784 Performance: 35.692 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 11:46:03,153 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 139.18 5688.9 15254 -9565.3 -9565.3 15.238 15.19 6.9689 1.1236e+05 2024-05-09 11:46:45,548 INFO [main.py:798]
{rank 0/64} MD step = 308700 step time: 00:00:00.386396 Performance: 35.692 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 11:46:53,358 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 140.98 5750.9 15451 -9700.2 -9700.2 15.242 15.194 6.9725 1.1238e+05 2024-05-09 11:47:31,722 INFO [main.py:798]
{rank 0/64} MD step = 308800 step time: 00:00:00.381439 Performance: 35.693 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 11:47:39,182 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 142.34 5832.8 15601 -9768 -9768 15.247 15.198 6.9728 1.1241e+05 2024-05-09 11:48:17,627 INFO [main.py:798]
{rank 0/64} MD step = 308900 step time: 00:00:00.402011 Performance: 35.693 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 11:48:24,262 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 140.25 5692.4 15372 -9679.5 -9679.5 15.253 15.201 6.9737 1.1246e+05 2024-05-09 11:49:02,187 INFO [main.py:798]
{rank 0/64} MD step = 309000 step time: 00:00:00.378237 Performance: 35.694 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 11:49:09,999 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 140.2 5533.5 15366 -9832.3 -9832.3 15.259 15.205 6.9755 1.125e+05 2024-05-09 11:49:48,209 INFO [main.py:798]
{rank 0/64} MD step = 309100 step time: 00:00:00.429561 Performance: 35.695 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 11:49:58,931 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 139.77 5667.9 15318 -9650.6 -9650.6 15.264 15.207 6.9775 1.1254e+05 2024-05-09 11:50:37,029 INFO [main.py:798]
{rank 0/64} MD step = 309200 step time: 00:00:00.390444 Performance: 35.695 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 11:50:43,331 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 139.4 5640.1 15279 -9638.8 -9638.8 15.269 15.213 6.9797 1.1257e+05 2024-05-09 11:51:20,897 INFO [main.py:798]
{rank 0/64} MD step = 309300 step time: 00:00:00.368090 Performance: 35.696 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 11:51:29,850 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 140.64 5784.4 15415 -9630.3 -9630.3 15.274 15.216 6.9819 1.1262e+05 2024-05-09 11:52:08,263 INFO [main.py:798]
{rank 0/64} MD step = 309400 step time: 00:00:00.391053 Performance: 35.696 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 11:52:14,261 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 140.13 5632.2 15358 -9726.2 -9726.2 15.277 15.221 6.9846 1.1265e+05 2024-05-09 11:52:54,865 INFO [main.py:798]
{rank 0/64} MD step = 309500 step time: 00:00:00.407201 Performance: 35.696 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 11:53:02,441 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 142.2 5949.2 15586 -9636.5 -9636.5 15.283 15.226 6.9876 1.1271e+05 2024-05-09 11:53:40,280 INFO [main.py:798]
{rank 0/64} MD step = 309600 step time: 00:00:00.420693 Performance: 35.697 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 11:53:49,554 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 140.03 5648.8 15347 -9698.2 -9698.2 15.287 15.231 6.9889 1.1271e+05 2024-05-09 11:54:29,122 INFO [main.py:798]
{rank 0/64} MD step = 309700 step time: 00:00:00.431517 Performance: 35.697 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 11:54:36,126 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 138.94 5617.2 15228 -9611.1 -9611.1 15.295 15.236 6.9914 1.1276e+05 2024-05-09 11:55:12,645 INFO [main.py:798]
{rank 0/64} MD step = 309800 step time: 00:00:00.379750 Performance: 35.698 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 11:55:16,732 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 141.43 5821.4 15501 -9679.3 -9679.3 15.3 15.242 6.994 1.1279e+05 2024-05-09 11:56:01,526 INFO [main.py:798]
{rank 0/64} MD step = 309900 step time: 00:00:00.364275 Performance: 35.698 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 11:56:08,755 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 138.69 5490.8 15201 -9709.8 -9709.8 15.306 15.247 6.9976 1.128e+05 2024-05-09 11:56:47,166 INFO [main.py:798]
{rank 0/64} MD step = 310000 step time: 00:00:00.355109 Performance: 35.699 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 11:56:53,927 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 141.3 5705.8 15487 -9781.2 -9781.2 15.31 15.252 6.9993 1.1284e+05 2024-05-09 11:57:32,657 INFO [main.py:798]
{rank 0/64} MD step = 310100 step time: 00:00:00.359464 Performance: 35.699 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 11:57:41,512 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 138.79 5476.1 15211 -9735.2 -9735.2 15.315 15.256 7.0015 1.1291e+05 2024-05-09 11:58:21,423 INFO [main.py:798]
{rank 0/64} MD step = 310200 step time: 00:00:00.371388 Performance: 35.699 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 11:58:27,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310200 62040 140.82 5785.3 15434 -9648.8 -9648.8 15.321 15.26 7.0019 1.1293e+05 2024-05-09 11:59:06,465 INFO [main.py:798]
{rank 0/64} MD step = 310300 step time: 00:00:00.379768 Performance: 35.700 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 11:59:16,757 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 139.93 5582.9 15336 -9753.6 -9753.6 15.324 15.266 7.0034 1.1296e+05 2024-05-09 11:59:55,311 INFO [main.py:798]
{rank 0/64} MD step = 310400 step time: 00:00:00.378207 Performance: 35.700 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:00:02,299 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 138.1 5429.5 15135 -9705.9 -9705.9 15.329 15.27 7.0051 1.1298e+05 2024-05-09 12:00:39,865 INFO [main.py:798]
{rank 0/64} MD step = 310500 step time: 00:00:00.363957 Performance: 35.701 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:00:44,799 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 138.46 5447 15176 -9728.8 -9728.8 15.334 15.276 7.0085 1.1304e+05 2024-05-09 12:01:25,696 INFO [main.py:798]
{rank 0/64} MD step = 310600 step time: 00:00:00.359839 Performance: 35.701 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:01:35,855 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 141.88 5787 15551 -9763.7 -9763.7 15.339 15.283 7.0109 1.1306e+05 2024-05-09 12:02:17,697 INFO [main.py:798]
{rank 0/64} MD step = 310700 step time: 00:00:00.396910 Performance: 35.701 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:02:23,999 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 141.67 5914 15527 -9612.7 -9612.7 15.344 15.286 7.0129 1.1311e+05 2024-05-09 12:03:01,446 INFO [main.py:798]
{rank 0/64} MD step = 310800 step time: 00:00:00.377615 Performance: 35.702 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:03:09,026 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 139.62 5649.9 15302 -9652.5 -9652.5 15.347 15.289 7.0164 1.1313e+05 2024-05-09 12:03:46,563 INFO [main.py:798]
{rank 0/64} MD step = 310900 step time: 00:00:00.412594 Performance: 35.702 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:03:52,069 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 139.58 5509.6 15299 -9789 -9789 15.354 15.293 7.0195 1.1317e+05 2024-05-09 12:04:32,438 INFO [main.py:798]
{rank 0/64} MD step = 311000 step time: 00:00:00.375844 Performance: 35.703 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:04:40,544 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 138.89 5583.5 15223 -9639.2 -9639.2 15.359 15.297 7.0204 1.1323e+05 2024-05-09 12:05:18,814 INFO [main.py:798]
{rank 0/64} MD step = 311100 step time: 00:00:00.375380 Performance: 35.704 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:05:30,632 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 141.69 5835.6 15529 -9693.7 -9693.7 15.364 15.302 7.0223 1.1328e+05 2024-05-09 12:06:09,283 INFO [main.py:798]
{rank 0/64} MD step = 311200 step time: 00:00:00.380232 Performance: 35.703 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:06:15,514 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 139.54 5644.4 15294 -9649.9 -9649.9 15.368 15.308 7.0239 1.133e+05 2024-05-09 12:06:54,754 INFO [main.py:798]
{rank 0/64} MD step = 311300 step time: 00:00:00.364923 Performance: 35.704 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:07:01,888 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 142.34 5763.4 15601 -9837.2 -9837.2 15.374 15.312 7.0258 1.1331e+05 2024-05-09 12:07:43,397 INFO [main.py:798]
{rank 0/64} MD step = 311400 step time: 00:00:00.382583 Performance: 35.704 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:07:50,865 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 141.03 5916.6 15457 -9540.6 -9540.6 15.378 15.318 7.0294 1.1335e+05 2024-05-09 12:08:27,909 INFO [main.py:798]
{rank 0/64} MD step = 311500 step time: 00:00:00.393824 Performance: 35.705 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:08:34,204 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 141.17 5692.8 15472 -9779.6 -9779.6 15.384 15.322 7.0326 1.1337e+05 2024-05-09 12:09:13,542 INFO [main.py:798]
{rank 0/64} MD step = 311600 step time: 00:00:00.412514 Performance: 35.705 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:09:18,612 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 141.27 5718.7 15483 -9764.2 -9764.2 15.387 15.327 7.033 1.1341e+05 2024-05-09 12:09:57,403 INFO [main.py:798]
{rank 0/64} MD step = 311700 step time: 00:00:00.372495 Performance: 35.706 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:10:05,630 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 139.45 5564.7 15284 -9719 -9719 15.393 15.332 7.0344 1.1343e+05 2024-05-09 12:10:44,461 INFO [main.py:798]
{rank 0/64} MD step = 311800 step time: 00:00:00.385637 Performance: 35.707 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:10:51,496 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 139.86 5576.2 15329 -9752.5 -9752.5 15.398 15.338 7.0368 1.135e+05 2024-05-09 12:11:29,741 INFO [main.py:798]
{rank 0/64} MD step = 311900 step time: 00:00:00.388131 Performance: 35.707 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:11:37,769 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 140.8 5881.5 15432 -9550.7 -9550.7 15.404 15.342 7.0366 1.1354e+05 2024-05-09 12:12:19,986 INFO [main.py:798]
{rank 0/64} MD step = 312000 step time: 00:00:00.397215 Performance: 35.707 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:12:38,175 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 141.05 5636.4 15459 -9822.9 -9822.9 15.411 15.349 7.038 1.1353e+05 2024-05-09 12:13:15,311 INFO [main.py:798]
{rank 0/64} MD step = 312100 step time: 00:00:00.363470 Performance: 35.705 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:13:21,029 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 138.61 5417.7 15192 -9774.4 -9774.4 15.415 15.353 7.0386 1.1356e+05 2024-05-09 12:14:01,994 INFO [main.py:798]
{rank 0/64} MD step = 312200 step time: 00:00:00.358118 Performance: 35.706 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:14:08,160 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 139.66 5626.3 15307 -9680.2 -9680.2 15.419 15.358 7.0413 1.136e+05 2024-05-09 12:14:46,799 INFO [main.py:798]
{rank 0/64} MD step = 312300 step time: 00:00:00.421476 Performance: 35.707 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:14:53,885 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 142.32 5957.8 15599 -9640.8 -9640.8 15.423 15.363 7.0456 1.1365e+05 2024-05-09 12:15:31,962 INFO [main.py:798]
{rank 0/64} MD step = 312400 step time: 00:00:00.395089 Performance: 35.707 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:15:40,428 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 140.24 5638.9 15371 -9732 -9732 15.43 15.367 7.0471 1.1365e+05 2024-05-09 12:16:18,999 INFO [main.py:798]
{rank 0/64} MD step = 312500 step time: 00:00:00.389036 Performance: 35.708 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:16:29,194 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 141.08 5793.9 15463 -9669.1 -9669.1 15.435 15.372 7.0495 1.1365e+05 2024-05-09 12:17:06,782 INFO [main.py:798]
{rank 0/64} MD step = 312600 step time: 00:00:00.394413 Performance: 35.708 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:17:12,558 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 140.89 5691.6 15441 -9749.8 -9749.8 15.44 15.376 7.0521 1.1368e+05 2024-05-09 12:17:51,532 INFO [main.py:798]
{rank 0/64} MD step = 312700 step time: 00:00:00.434555 Performance: 35.709 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:17:58,059 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 139 5512.1 15234 -9722.1 -9722.1 15.443 15.38 7.0552 1.1373e+05 2024-05-09 12:18:36,333 INFO [main.py:798]
{rank 0/64} MD step = 312800 step time: 00:00:00.407687 Performance: 35.709 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:18:43,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312800 62560 138.96 5485 15230 -9745.3 -9745.3 15.446 15.385 7.0572 1.1375e+05 2024-05-09 12:19:23,529 INFO [main.py:798]
{rank 0/64} MD step = 312900 step time: 00:00:00.365179 Performance: 35.710 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:19:38,168 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 139.87 5532.5 15330 -9797.6 -9797.6 15.45 15.389 7.059 1.1378e+05 2024-05-09 12:20:17,415 INFO [main.py:798]
{rank 0/64} MD step = 313000 step time: 00:00:00.406564 Performance: 35.708 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:20:24,641 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 140.01 5522.8 15345 -9822.5 -9822.5 15.452 15.393 7.0635 1.138e+05 2024-05-09 12:21:06,257 INFO [main.py:798]
{rank 0/64} MD step = 313100 step time: 00:00:00.375177 Performance: 35.708 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:21:15,456 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 141.52 5851 15511 -9660.1 -9660.1 15.459 15.397 7.0668 1.1385e+05 2024-05-09 12:21:54,235 INFO [main.py:798]
{rank 0/64} MD step = 313200 step time: 00:00:00.384494 Performance: 35.708 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:22:02,791 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 139.95 5517 15339 -9822.2 -9822.2 15.463 15.403 7.0671 1.139e+05 2024-05-09 12:22:41,108 INFO [main.py:798]
{rank 0/64} MD step = 313300 step time: 00:00:00.364742 Performance: 35.709 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-09 12:22:49,866 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 140.01 5530.7 15345 -9814.6 -9814.6 15.469 15.409 7.0683 1.139e+05 2024-05-09 12:23:28,072 INFO [main.py:798]
{rank 0/64} MD step = 313400 step time: 00:00:00.369359 Performance: 35.709 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:23:33,134 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 138.49 5373.7 15178 -9804.5 -9804.5 15.474 15.413 7.0712 1.1395e+05 2024-05-09 12:24:14,452 INFO [main.py:798]
{rank 0/64} MD step = 313500 step time: 00:00:00.395993 Performance: 35.710 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:24:23,828 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 142.35 5923.6 15602 -9678.3 -9678.3 15.479 15.418 7.074 1.1397e+05 2024-05-09 12:25:02,322 INFO [main.py:798]
{rank 0/64} MD step = 313600 step time: 00:00:00.384962 Performance: 35.710 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:25:10,667 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 140.66 5504.6 15416 -9911.8 -9911.8 15.485 15.423 7.0784 1.1401e+05 2024-05-09 12:25:49,555 INFO [main.py:798]
{rank 0/64} MD step = 313700 step time: 00:00:00.372656 Performance: 35.710 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:25:56,268 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 140.97 5690.5 15450 -9759.9 -9759.9 15.49 15.428 7.0797 1.1407e+05 2024-05-09 12:26:34,204 INFO [main.py:798]
{rank 0/64} MD step = 313800 step time: 00:00:00.374484 Performance: 35.711 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:26:40,801 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 141.13 5756 15468 -9711.6 -9711.6 15.495 15.432 7.0826 1.1408e+05 2024-05-09 12:27:18,179 INFO [main.py:798]
{rank 0/64} MD step = 313900 step time: 00:00:00.361205 Performance: 35.712 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:27:25,821 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 137.56 5397.9 15076 -9678.4 -9678.4 15.501 15.437 7.0842 1.1412e+05 2024-05-09 12:28:04,402 INFO [main.py:798]
{rank 0/64} MD step = 314000 step time: 00:00:00.365612 Performance: 35.712 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:28:10,031 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 141.47 5828.4 15506 -9677.4 -9677.4 15.506 15.442 7.0852 1.1417e+05 2024-05-09 12:28:47,970 INFO [main.py:798]
{rank 0/64} MD step = 314100 step time: 00:00:00.362398 Performance: 35.714 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:28:55,362 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 139.3 5549.7 15267 -9717.3 -9717.3 15.509 15.448 7.0858 1.1418e+05 2024-05-09 12:29:33,183 INFO [main.py:798]
{rank 0/64} MD step = 314200 step time: 00:00:00.370735 Performance: 35.714 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:29:41,756 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 141.45 5721.2 15504 -9782.3 -9782.3 15.513 15.454 7.0877 1.1421e+05 2024-05-09 12:30:20,458 INFO [main.py:798]
{rank 0/64} MD step = 314300 step time: 00:00:00.375613 Performance: 35.715 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:30:26,854 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314300 62860 140.09 5610.2 15354 -9743.6 -9743.6 15.519 15.46 7.0878 1.1425e+05 2024-05-09 12:31:04,178 INFO [main.py:798]
{rank 0/64} MD step = 314400 step time: 00:00:00.395507 Performance: 35.716 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:31:12,426 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 140.8 5694.5 15431 -9736.9 -9736.9 15.525 15.466 7.0925 1.1427e+05 2024-05-09 12:31:50,641 INFO [main.py:798]
{rank 0/64} MD step = 314500 step time: 00:00:00.368714 Performance: 35.716 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:31:59,685 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 139.6 5627.9 15300 -9671.9 -9671.9 15.53 15.469 7.0942 1.1427e+05 2024-05-09 12:32:37,939 INFO [main.py:798]
{rank 0/64} MD step = 314600 step time: 00:00:00.391152 Performance: 35.716 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:32:47,851 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 137.53 5422.4 15074 -9651.4 -9651.4 15.535 15.473 7.0956 1.1434e+05 2024-05-09 12:33:25,137 INFO [main.py:798]
{rank 0/64} MD step = 314700 step time: 00:00:00.376184 Performance: 35.717 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:33:37,827 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 141.19 5872.5 15474 -9602 -9602 15.54 15.479 7.097 1.1438e+05 2024-05-09 12:34:15,601 INFO [main.py:798]
{rank 0/64} MD step = 314800 step time: 00:00:00.392830 Performance: 35.716 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:34:22,538 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 140.1 5691.3 15356 -9664.4 -9664.4 15.546 15.485 7.1001 1.1442e+05 2024-05-09 12:35:03,107 INFO [main.py:798]
{rank 0/64} MD step = 314900 step time: 00:00:00.384689 Performance: 35.716 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:35:11,682 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 138.59 5533.8 15189 -9655.5 -9655.5 15.55 15.491 7.1032 1.1447e+05 2024-05-09 12:35:49,578 INFO [main.py:798]
{rank 0/64} MD step = 315000 step time: 00:00:00.378413 Performance: 35.717 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:35:56,332 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 139.49 5628.1 15288 -9660 -9660 15.555 15.496 7.1058 1.1447e+05 2024-05-09 12:36:34,595 INFO [main.py:798]
{rank 0/64} MD step = 315100 step time: 00:00:00.360594 Performance: 35.718 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:36:43,822 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 142.01 5920.6 15564 -9643.6 -9643.6 15.56 15.5 7.1087 1.1451e+05 2024-05-09 12:37:22,462 INFO [main.py:798]
{rank 0/64} MD step = 315200 step time: 00:00:00.376899 Performance: 35.718 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:37:33,516 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 139.93 5622.8 15336 -9713.3 -9713.3 15.565 15.505 7.11 1.1455e+05 2024-05-09 12:38:10,663 INFO [main.py:798]
{rank 0/64} MD step = 315300 step time: 00:00:00.366607 Performance: 35.718 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:38:19,906 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 139.19 5526 15256 -9729.6 -9729.6 15.57 15.51 7.1116 1.1457e+05 2024-05-09 12:39:01,281 INFO [main.py:798]
{rank 0/64} MD step = 315400 step time: 00:00:00.358867 Performance: 35.717 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:39:08,671 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 142.49 6066.7 15617 -9550.1 -9550.1 15.576 15.513 7.1147 1.1461e+05 2024-05-09 12:39:46,682 INFO [main.py:798]
{rank 0/64} MD step = 315500 step time: 00:00:00.431712 Performance: 35.718 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:39:54,106 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 140.68 5730.7 15418 -9687.6 -9687.6 15.582 15.517 7.1188 1.1466e+05 2024-05-09 12:40:32,726 INFO [main.py:798]
{rank 0/64} MD step = 315600 step time: 00:00:00.384508 Performance: 35.718 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:40:39,107 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 140.44 5591.2 15393 -9801.6 -9801.6 15.588 15.523 7.119 1.1467e+05 2024-05-09 12:41:19,614 INFO [main.py:798]
{rank 0/64} MD step = 315700 step time: 00:00:00.409971 Performance: 35.719 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:41:26,447 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 141.17 5619.6 15472 -9852.7 -9852.7 15.592 15.529 7.1202 1.1472e+05 2024-05-09 12:42:06,348 INFO [main.py:798]
{rank 0/64} MD step = 315800 step time: 00:00:00.414521 Performance: 35.719 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:42:12,653 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 141.36 5651.3 15493 -9841.7 -9841.7 15.597 15.535 7.1214 1.1474e+05 2024-05-09 12:42:50,285 INFO [main.py:798]
{rank 0/64} MD step = 315900 step time: 00:00:00.352769 Performance: 35.720 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:42:57,548 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 141.22 5759.5 15477 -9717.9 -9717.9 15.602 15.537 7.1238 1.1479e+05 2024-05-09 12:43:36,035 INFO [main.py:798]
{rank 0/64} MD step = 316000 step time: 00:00:00.357588 Performance: 35.721 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:43:42,209 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 139.53 5612.2 15292 -9679.9 -9679.9 15.607 15.543 7.1269 1.1479e+05 2024-05-09 12:44:20,690 INFO [main.py:798]
{rank 0/64} MD step = 316100 step time: 00:00:00.353889 Performance: 35.722 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:44:27,780 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 137.84 5280.6 15108 -9827.4 -9827.4 15.61 15.546 7.1302 1.1482e+05 2024-05-09 12:45:05,601 INFO [main.py:798]
{rank 0/64} MD step = 316200 step time: 00:00:00.364277 Performance: 35.723 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:45:13,136 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 141.99 5700 15562 -9861.9 -9861.9 15.612 15.551 7.1328 1.1483e+05 2024-05-09 12:45:50,723 INFO [main.py:798]
{rank 0/64} MD step = 316300 step time: 00:00:00.372566 Performance: 35.723 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:46:00,269 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 138.79 5417.9 15212 -9793.7 -9793.7 15.616 15.556 7.1327 1.1487e+05 2024-05-09 12:46:37,931 INFO [main.py:798]
{rank 0/64} MD step = 316400 step time: 00:00:00.374864 Performance: 35.724 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:46:44,624 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 142.24 5915.3 15590 -9674.7 -9674.7 15.622 15.558 7.1355 1.1492e+05 2024-05-09 12:47:24,550 INFO [main.py:798]
{rank 0/64} MD step = 316500 step time: 00:00:00.405041 Performance: 35.724 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:47:32,365 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 140.36 5654 15384 -9730.1 -9730.1 15.625 15.562 7.1376 1.1496e+05 2024-05-09 12:48:10,720 INFO [main.py:798]
{rank 0/64} MD step = 316600 step time: 00:00:00.377299 Performance: 35.725 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:48:16,957 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 139.44 5508.9 15283 -9773.8 -9773.8 15.63 15.569 7.1392 1.1501e+05 2024-05-09 12:48:55,406 INFO [main.py:798]
{rank 0/64} MD step = 316700 step time: 00:00:00.382914 Performance: 35.725 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:49:04,176 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 141.37 5854.8 15495 -9639.8 -9639.8 15.634 15.573 7.1416 1.1504e+05 2024-05-09 12:49:42,543 INFO [main.py:798]
{rank 0/64} MD step = 316800 step time: 00:00:00.385389 Performance: 35.726 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-09 12:49:48,992 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 138.42 5493.6 15171 -9677.4 -9677.4 15.637 15.578 7.1422 1.1508e+05 2024-05-09 12:50:27,249 INFO [main.py:798]
{rank 0/64} MD step = 316900 step time: 00:00:00.384365 Performance: 35.727 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 12:50:32,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316900 63380 139.88 5638.9 15332 -9692.6 -9692.6 15.642 15.583 7.144 1.1512e+05 2024-05-09 12:51:12,509 INFO [main.py:798]
{rank 0/64} MD step = 317000 step time: 00:00:00.370491 Performance: 35.727 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 12:51:20,527 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 139.32 5469.7 15270 -9800.4 -9800.4 15.647 15.587 7.1468 1.1516e+05 2024-05-09 12:51:58,047 INFO [main.py:798]
{rank 0/64} MD step = 317100 step time: 00:00:00.417251 Performance: 35.728 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 12:52:06,576 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 138.9 5481.3 15224 -9742.3 -9742.3 15.652 15.592 7.1518 1.1519e+05 2024-05-09 12:52:43,996 INFO [main.py:798]
{rank 0/64} MD step = 317200 step time: 00:00:00.416894 Performance: 35.728 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 12:52:54,892 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 139.69 5751.8 15310 -9558.3 -9558.3 15.655 15.595 7.1546 1.1526e+05 2024-05-09 12:53:32,812 INFO [main.py:798]
{rank 0/64} MD step = 317300 step time: 00:00:00.378610 Performance: 35.728 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 12:53:38,548 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 142.3 5937.7 15596 -9658.5 -9658.5 15.659 15.602 7.1567 1.1526e+05 2024-05-09 12:54:19,152 INFO [main.py:798]
{rank 0/64} MD step = 317400 step time: 00:00:00.377501 Performance: 35.729 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 12:54:26,027 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 141.07 5744.6 15461 -9716.3 -9716.3 15.664 15.608 7.1593 1.1529e+05 2024-05-09 12:55:03,828 INFO [main.py:798]
{rank 0/64} MD step = 317500 step time: 00:00:00.372820 Performance: 35.730 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 12:55:15,064 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 140.23 5658.2 15369 -9711 -9711 15.669 15.614 7.1606 1.1531e+05 2024-05-09 12:56:00,231 INFO [main.py:798]
{rank 0/64} MD step = 317600 step time: 00:00:00.392824 Performance: 35.728 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 12:56:07,798 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 139.67 5690.5 15308 -9617.3 -9617.3 15.672 15.62 7.1633 1.1535e+05 2024-05-09 12:56:46,344 INFO [main.py:798]
{rank 0/64} MD step = 317700 step time: 00:00:00.408429 Performance: 35.728 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 12:56:53,970 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 140.81 5792.9 15433 -9640.1 -9640.1 15.677 15.624 7.1655 1.1537e+05 2024-05-09 12:57:31,625 INFO [main.py:798]
{rank 0/64} MD step = 317800 step time: 00:00:00.409484 Performance: 35.729 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 12:57:38,472 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 141.11 5712.6 15466 -9753.1 -9753.1 15.683 15.629 7.1678 1.1539e+05 2024-05-09 12:58:16,628 INFO [main.py:798]
{rank 0/64} MD step = 317900 step time: 00:00:00.397695 Performance: 35.730 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 12:58:24,417 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 139.78 5615.6 15320 -9704 -9704 15.688 15.632 7.1713 1.1541e+05 2024-05-09 12:59:02,409 INFO [main.py:798]
{rank 0/64} MD step = 318000 step time: 00:00:00.394239 Performance: 35.730 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 12:59:09,963 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 139.26 5540.9 15263 -9722 -9722 15.691 15.636 7.1738 1.1545e+05 2024-05-09 12:59:51,443 INFO [main.py:798]
{rank 0/64} MD step = 318100 step time: 00:00:00.401714 Performance: 35.730 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 13:00:02,660 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 138.49 5535.2 15179 -9643.9 -9643.9 15.695 15.642 7.1774 1.1552e+05 2024-05-09 13:00:40,342 INFO [main.py:798]
{rank 0/64} MD step = 318200 step time: 00:00:00.421214 Performance: 35.730 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 13:00:47,720 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 141.58 5850.1 15517 -9666.9 -9666.9 15.7 15.647 7.1799 1.1555e+05 2024-05-09 13:01:25,680 INFO [main.py:798]
{rank 0/64} MD step = 318300 step time: 00:00:00.375684 Performance: 35.731 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 13:01:32,571 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 138.55 5477.2 15185 -9707.6 -9707.6 15.707 15.652 7.1815 1.1555e+05 2024-05-09 13:02:11,400 INFO [main.py:798]
{rank 0/64} MD step = 318400 step time: 00:00:00.392989 Performance: 35.731 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 13:02:19,218 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 139.81 5619.6 15324 -9704.2 -9704.2 15.711 15.657 7.1847 1.1559e+05 2024-05-09 13:02:59,079 INFO [main.py:798]
{rank 0/64} MD step = 318500 step time: 00:00:00.386478 Performance: 35.732 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 13:03:08,634 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 141.43 5812.2 15501 -9688.7 -9688.7 15.717 15.661 7.1886 1.1566e+05 2024-05-09 13:03:45,475 INFO [main.py:798]
{rank 0/64} MD step = 318600 step time: 00:00:00.384290 Performance: 35.732 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 13:03:51,874 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 142.05 5927.8 15569 -9641.4 -9641.4 15.723 15.665 7.1919 1.1568e+05 2024-05-09 13:04:32,040 INFO [main.py:798]
{rank 0/64} MD step = 318700 step time: 00:00:00.392542 Performance: 35.732 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 13:04:38,998 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318700 63740 139.67 5631.4 15308 -9676.1 -9676.1 15.729 15.669 7.1935 1.157e+05 2024-05-09 13:05:17,399 INFO [main.py:798]
{rank 0/64} MD step = 318800 step time: 00:00:00.377316 Performance: 35.733 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 13:05:28,926 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 137.4 5345.6 15059 -9713.5 -9713.5 15.733 15.672 7.1971 1.1573e+05 2024-05-09 13:06:13,753 INFO [main.py:798]
{rank 0/64} MD step = 318900 step time: 00:00:00.380809 Performance: 35.731 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 13:06:19,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318900 63780 139.12 5500.6 15248 -9747.6 -9747.6 15.736 15.676 7.1994 1.1574e+05 2024-05-09 13:06:58,649 INFO [main.py:798]
{rank 0/64} MD step = 319000 step time: 00:00:00.397200 Performance: 35.732 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 13:07:05,316 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 141.47 5833.2 15505 -9672.2 -9672.2 15.74 15.682 7.2031 1.158e+05 2024-05-09 13:07:46,331 INFO [main.py:798]
{rank 0/64} MD step = 319100 step time: 00:00:00.385975 Performance: 35.732 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 13:07:52,873 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319100 63820 139.46 5566.1 15285 -9718.6 -9718.6 15.745 15.687 7.2062 1.1584e+05 2024-05-09 13:08:29,743 INFO [main.py:798]
{rank 0/64} MD step = 319200 step time: 00:00:00.341717 Performance: 35.733 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 13:08:35,508 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 139.75 5647.9 15317 -9668.9 -9668.9 15.749 15.691 7.2088 1.1588e+05 2024-05-09 13:09:13,038 INFO [main.py:798]
{rank 0/64} MD step = 319300 step time: 00:00:00.370241 Performance: 35.735 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 13:09:19,576 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 138.18 5485.5 15145 -9659 -9659 15.755 15.696 7.211 1.1592e+05 2024-05-09 13:09:58,074 INFO [main.py:798]
{rank 0/64} MD step = 319400 step time: 00:00:00.381922 Performance: 35.735 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 13:10:04,953 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 139.03 5524.1 15238 -9714 -9714 15.76 15.701 7.2135 1.1595e+05 2024-05-09 13:10:42,541 INFO [main.py:798]
{rank 0/64} MD step = 319500 step time: 00:00:00.379768 Performance: 35.736 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 13:10:48,444 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 138.43 5568.3 15173 -9604.3 -9604.3 15.764 15.705 7.2167 1.1598e+05 2024-05-09 13:11:26,845 INFO [main.py:798]
{rank 0/64} MD step = 319600 step time: 00:00:00.402984 Performance: 35.737 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 13:11:31,821 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 139.87 5672.7 15330 -9656.9 -9656.9 15.767 15.709 7.2204 1.1604e+05 2024-05-09 13:12:12,231 INFO [main.py:798]
{rank 0/64} MD step = 319700 step time: 00:00:00.369108 Performance: 35.738 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 13:12:18,918 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 142.12 5967.5 15576 -9608.6 -9608.6 15.773 15.714 7.2222 1.1605e+05 2024-05-09 13:12:56,737 INFO [main.py:798]
{rank 0/64} MD step = 319800 step time: 00:00:00.398100 Performance: 35.739 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 13:13:03,170 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 142.37 5913.7 15604 -9690.5 -9690.5 15.78 15.719 7.2234 1.1608e+05 2024-05-09 13:13:40,963 INFO [main.py:798]
{rank 0/64} MD step = 319900 step time: 00:00:00.391132 Performance: 35.740 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 13:13:46,059 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 138.22 5489.4 15149 -9659.3 -9659.3 15.784 15.724 7.225 1.161e+05 2024-05-09 13:14:26,458 INFO [main.py:798]
{rank 0/64} MD step = 320000 step time: 00:00:00.385985 Performance: 35.740 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-09 13:14:33,474 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 141.35 5836.3 15492 -9655.7 -9655.7 15.79 15.729 7.228 1.1613e+05 2024-05-09 13:15:11,173 INFO [main.py:798]
{rank 0/64} MD step = 320100 step time: 00:00:00.361055 Performance: 35.741 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-09 13:15:17,095 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 141.32 5715.1 15489 -9774 -9774 15.796 15.732 7.2319 1.1617e+05 2024-05-09 13:15:58,295 INFO [main.py:798]
{rank 0/64} MD step = 320200 step time: 00:00:00.388623 Performance: 35.742 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-09 13:16:03,982 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 140.64 5758.5 15414 -9655.3 -9655.3 15.802 15.738 7.2334 1.1623e+05 2024-05-09 13:16:45,014 INFO [main.py:798]
{rank 0/64} MD step = 320300 step time: 00:00:00.380900 Performance: 35.742 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-09 13:16:52,370 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 140.07 5702.2 15352 -9650 -9650 15.807 15.742 7.2386 1.1626e+05 2024-05-09 13:17:30,470 INFO [main.py:798]
{rank 0/64} MD step = 320400 step time: 00:00:00.373841 Performance: 35.743 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-09 13:17:37,191 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 140.77 5654 15429 -9774.9 -9774.9 15.812 15.746 7.2412 1.1625e+05 2024-05-09 13:18:15,572 INFO [main.py:798]
{rank 0/64} MD step = 320500 step time: 00:00:00.379590 Performance: 35.743 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-09 13:18:22,025 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 138.79 5610.4 15212 -9601.1 -9601.1 15.817 15.753 7.2418 1.1632e+05 2024-05-09 13:19:01,636 INFO [main.py:798]
{rank 0/64} MD step = 320600 step time: 00:00:00.422660 Performance: 35.744 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:19:08,504 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 139.8 5766.5 15323 -9556.3 -9556.3 15.823 15.755 7.2433 1.1636e+05 2024-05-09 13:19:47,090 INFO [main.py:798]
{rank 0/64} MD step = 320700 step time: 00:00:00.367447 Performance: 35.745 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:19:54,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320700 64140 138.46 5496 15175 -9679.2 -9679.2 15.828 15.758 7.2451 1.1638e+05 2024-05-09 13:20:31,983 INFO [main.py:798]
{rank 0/64} MD step = 320800 step time: 00:00:00.357218 Performance: 35.745 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:20:38,910 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 139.23 5657 15259 -9602.4 -9602.4 15.833 15.764 7.2471 1.1642e+05 2024-05-09 13:21:16,294 INFO [main.py:798]
{rank 0/64} MD step = 320900 step time: 00:00:00.386259 Performance: 35.746 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:21:23,540 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 139.7 5587.3 15311 -9724 -9724 15.838 15.768 7.2497 1.1645e+05 2024-05-09 13:22:02,686 INFO [main.py:798]
{rank 0/64} MD step = 321000 step time: 00:00:00.442856 Performance: 35.747 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:22:10,305 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 139.74 5564.8 15315 -9750.5 -9750.5 15.841 15.773 7.2522 1.1652e+05 2024-05-09 13:22:48,103 INFO [main.py:798]
{rank 0/64} MD step = 321100 step time: 00:00:00.403635 Performance: 35.747 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:22:55,476 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 138.22 5392.5 15149 -9757 -9757 15.847 15.777 7.2554 1.1655e+05 2024-05-09 13:23:33,742 INFO [main.py:798]
{rank 0/64} MD step = 321200 step time: 00:00:00.384954 Performance: 35.748 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:23:44,115 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 140.7 5777.6 15421 -9643.2 -9643.2 15.852 15.781 7.2585 1.1658e+05 2024-05-09 13:24:22,435 INFO [main.py:798]
{rank 0/64} MD step = 321300 step time: 00:00:00.404158 Performance: 35.748 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:24:29,416 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 140.93 5820.2 15446 -9626.3 -9626.3 15.857 15.787 7.2617 1.1661e+05 2024-05-09 13:25:09,345 INFO [main.py:798]
{rank 0/64} MD step = 321400 step time: 00:00:00.416997 Performance: 35.748 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:25:15,630 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 137.43 5344.8 15063 -9718.2 -9718.2 15.862 15.792 7.2646 1.1664e+05 2024-05-09 13:25:54,432 INFO [main.py:798]
{rank 0/64} MD step = 321500 step time: 00:00:00.416117 Performance: 35.749 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:26:02,663 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 137.51 5558.1 15071 -9513.3 -9513.3 15.865 15.795 7.2674 1.1667e+05 2024-05-09 13:26:40,086 INFO [main.py:798]
{rank 0/64} MD step = 321600 step time: 00:00:00.380642 Performance: 35.750 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:26:46,741 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 138.51 5365.1 15180 -9815.3 -9815.3 15.868 15.801 7.2711 1.1671e+05 2024-05-09 13:27:29,457 INFO [main.py:798]
{rank 0/64} MD step = 321700 step time: 00:00:00.388047 Performance: 35.749 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:27:38,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321700 64340 139.04 5555 15239 -9684 -9684 15.872 15.808 7.2724 1.1673e+05 2024-05-09 13:28:16,505 INFO [main.py:798]
{rank 0/64} MD step = 321800 step time: 00:00:00.381069 Performance: 35.750 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:28:23,285 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 140.85 5759.5 15437 -9677.7 -9677.7 15.878 15.813 7.275 1.1679e+05 2024-05-09 13:29:02,099 INFO [main.py:798]
{rank 0/64} MD step = 321900 step time: 00:00:00.361883 Performance: 35.750 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:29:08,601 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 137.72 5355.1 15094 -9738.9 -9738.9 15.883 15.817 7.2768 1.1685e+05 2024-05-09 13:29:48,685 INFO [main.py:798]
{rank 0/64} MD step = 322000 step time: 00:00:00.391308 Performance: 35.751 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:29:54,339 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 138.94 5441.1 15228 -9786.5 -9786.5 15.888 15.824 7.2814 1.1688e+05 2024-05-09 13:30:35,545 INFO [main.py:798]
{rank 0/64} MD step = 322100 step time: 00:00:00.360220 Performance: 35.751 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:30:43,127 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 140.5 5634.6 15400 -9764.9 -9764.9 15.893 15.829 7.2848 1.1692e+05 2024-05-09 13:31:21,384 INFO [main.py:798]
{rank 0/64} MD step = 322200 step time: 00:00:00.375111 Performance: 35.752 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:31:32,548 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 140.14 5696.2 15360 -9663.7 -9663.7 15.898 15.834 7.2868 1.1695e+05 2024-05-09 13:32:11,054 INFO [main.py:798]
{rank 0/64} MD step = 322300 step time: 00:00:00.376474 Performance: 35.751 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:32:21,663 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 141.11 5831.5 15466 -9634.2 -9634.2 15.903 15.839 7.2902 1.1697e+05 2024-05-09 13:33:01,317 INFO [main.py:798]
{rank 0/64} MD step = 322400 step time: 00:00:00.345347 Performance: 35.751 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:33:09,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322400 64480 140.3 5722.5 15377 -9654.1 -9654.1 15.908 15.842 7.2913 1.1702e+05 2024-05-09 13:33:50,046 INFO [main.py:798]
{rank 0/64} MD step = 322500 step time: 00:00:00.363269 Performance: 35.751 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:33:57,112 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 140.54 5635.7 15404 -9768 -9768 15.913 15.847 7.2925 1.1704e+05 2024-05-09 13:34:36,355 INFO [main.py:798]
{rank 0/64} MD step = 322600 step time: 00:00:00.371850 Performance: 35.751 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:34:42,902 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 141.3 5632.3 15487 -9854.8 -9854.8 15.918 15.853 7.2963 1.1706e+05 2024-05-09 13:35:21,076 INFO [main.py:798]
{rank 0/64} MD step = 322700 step time: 00:00:00.365338 Performance: 35.752 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:35:26,475 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 140.66 5764.9 15416 -9651.1 -9651.1 15.922 15.857 7.2983 1.1711e+05 2024-05-09 13:36:06,945 INFO [main.py:798]
{rank 0/64} MD step = 322800 step time: 00:00:00.377092 Performance: 35.753 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:36:13,964 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 139.94 5572.6 15338 -9765 -9765 15.928 15.86 7.3007 1.1713e+05 2024-05-09 13:36:52,151 INFO [main.py:798]
{rank 0/64} MD step = 322900 step time: 00:00:00.374723 Performance: 35.753 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:36:59,924 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 139.12 5620.9 15247 -9626.6 -9626.6 15.931 15.864 7.3054 1.1718e+05 2024-05-09 13:37:37,737 INFO [main.py:798]
{rank 0/64} MD step = 323000 step time: 00:00:00.389080 Performance: 35.754 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:37:43,307 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323000 64600 140.7 5782.2 15421 -9638.6 -9638.6 15.933 15.868 7.3067 1.1719e+05 2024-05-09 13:38:23,636 INFO [main.py:798]
{rank 0/64} MD step = 323100 step time: 00:00:00.368313 Performance: 35.755 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:38:31,077 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 139.4 5588.8 15278 -9689.6 -9689.6 15.938 15.873 7.3096 1.172e+05 2024-05-09 13:39:09,324 INFO [main.py:798]
{rank 0/64} MD step = 323200 step time: 00:00:00.366031 Performance: 35.755 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:39:16,517 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 138.81 5624.9 15213 -9588.5 -9588.5 15.945 15.878 7.3099 1.1726e+05 2024-05-09 13:39:54,255 INFO [main.py:798]
{rank 0/64} MD step = 323300 step time: 00:00:00.389256 Performance: 35.756 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:40:09,632 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 136.68 5444.5 14980 -9535.6 -9535.6 15.949 15.884 7.3124 1.1726e+05 2024-05-09 13:40:46,300 INFO [main.py:798]
{rank 0/64} MD step = 323400 step time: 00:00:00.385628 Performance: 35.755 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:40:58,565 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 140.84 5812.9 15436 -9623.1 -9623.1 15.953 15.888 7.3135 1.1732e+05 2024-05-09 13:41:36,625 INFO [main.py:798]
{rank 0/64} MD step = 323500 step time: 00:00:00.396414 Performance: 35.755 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:41:43,416 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 141.03 5753.1 15458 -9704.4 -9704.4 15.961 15.89 7.3171 1.1735e+05 2024-05-09 13:42:28,801 INFO [main.py:798]
{rank 0/64} MD step = 323600 step time: 00:00:00.417400 Performance: 35.754 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:42:37,568 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 139.85 5607.3 15328 -9720.7 -9720.7 15.966 15.893 7.3199 1.1738e+05 2024-05-09 13:43:17,251 INFO [main.py:798]
{rank 0/64} MD step = 323700 step time: 00:00:00.375160 Performance: 35.754 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:43:23,803 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 142 5945.1 15563 -9618.1 -9618.1 15.97 15.898 7.3196 1.1741e+05 2024-05-09 13:44:01,710 INFO [main.py:798]
{rank 0/64} MD step = 323800 step time: 00:00:00.384806 Performance: 35.755 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:44:08,514 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 138.93 5586.2 15227 -9640.5 -9640.5 15.975 15.902 7.3234 1.1746e+05 2024-05-09 13:44:46,221 INFO [main.py:798]
{rank 0/64} MD step = 323900 step time: 00:00:00.393933 Performance: 35.755 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:44:53,052 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 139.19 5664 15255 -9590.9 -9590.9 15.98 15.906 7.3252 1.1748e+05 2024-05-09 13:45:30,701 INFO [main.py:798]
{rank 0/64} MD step = 324000 step time: 00:00:00.373150 Performance: 35.756 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:45:38,815 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 138.68 5525.3 15200 -9674.6 -9674.6 15.986 15.909 7.3277 1.1755e+05 2024-05-09 13:46:18,206 INFO [main.py:798]
{rank 0/64} MD step = 324100 step time: 00:00:00.388423 Performance: 35.756 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:46:28,979 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 141.1 5740.2 15464 -9724.3 -9724.3 15.992 15.915 7.3295 1.1754e+05 2024-05-09 13:47:07,620 INFO [main.py:798]
{rank 0/64} MD step = 324200 step time: 00:00:00.369767 Performance: 35.756 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:47:13,419 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 138.82 5641.2 15215 -9574.1 -9574.1 15.996 15.922 7.333 1.1761e+05 2024-05-09 13:47:51,233 INFO [main.py:798]
{rank 0/64} MD step = 324300 step time: 00:00:00.378319 Performance: 35.757 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:48:00,148 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 139.88 5625.7 15331 -9704.9 -9704.9 15.999 15.927 7.3345 1.1763e+05 2024-05-09 13:48:38,223 INFO [main.py:798]
{rank 0/64} MD step = 324400 step time: 00:00:00.394939 Performance: 35.758 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:48:42,947 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 141.96 5936.4 15559 -9623 -9623 16.004 15.933 7.3374 1.1768e+05 2024-05-09 13:49:25,185 INFO [main.py:798]
{rank 0/64} MD step = 324500 step time: 00:00:00.399488 Performance: 35.758 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:49:32,291 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 140.97 5729 15451 -9721.6 -9721.6 16.009 15.939 7.341 1.177e+05 2024-05-09 13:50:08,347 INFO [main.py:798]
{rank 0/64} MD step = 324600 step time: 00:00:00.355964 Performance: 35.759 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:50:14,245 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 142.3 5979.3 15596 -9616.8 -9616.8 16.015 15.944 7.3432 1.1773e+05 2024-05-09 13:50:51,766 INFO [main.py:798]
{rank 0/64} MD step = 324700 step time: 00:00:00.362621 Performance: 35.760 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:50:58,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324700 64940 139.41 5596 15280 -9684 -9684 16.02 15.948 7.3435 1.1775e+05 2024-05-09 13:51:35,982 INFO [main.py:798]
{rank 0/64} MD step = 324800 step time: 00:00:00.380908 Performance: 35.761 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 13:51:40,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324800 64960 140.6 5732 15410 -9677.9 -9677.9 16.024 15.952 7.3466 1.1778e+05 2024-05-09 13:52:26,175 INFO [main.py:798]
{rank 0/64} MD step = 324900 step time: 00:00:00.392296 Performance: 35.761 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 13:52:32,697 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 140.71 5849.1 15422 -9572.8 -9572.8 16.03 15.956 7.3474 1.1781e+05 2024-05-09 13:53:10,459 INFO [main.py:798]
{rank 0/64} MD step = 325000 step time: 00:00:00.374952 Performance: 35.762 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 13:53:17,191 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 140.27 5681.7 15374 -9692.2 -9692.2 16.034 15.96 7.3505 1.1786e+05 2024-05-09 13:53:54,509 INFO [main.py:798]
{rank 0/64} MD step = 325100 step time: 00:00:00.362332 Performance: 35.763 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 13:54:02,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325100 65020 140.46 5804.6 15395 -9590.1 -9590.1 16.039 15.964 7.353 1.179e+05 2024-05-09 13:54:39,941 INFO [main.py:798]
{rank 0/64} MD step = 325200 step time: 00:00:00.396655 Performance: 35.763 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 13:54:44,849 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 141.29 5882.7 15486 -9602.8 -9602.8 16.045 15.969 7.3557 1.1795e+05 2024-05-09 13:55:25,549 INFO [main.py:798]
{rank 0/64} MD step = 325300 step time: 00:00:00.356578 Performance: 35.764 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 13:55:33,166 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 141.32 5812.2 15489 -9676.9 -9676.9 16.047 15.974 7.3581 1.1796e+05 2024-05-09 13:56:11,140 INFO [main.py:798]
{rank 0/64} MD step = 325400 step time: 00:00:00.384276 Performance: 35.765 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 13:56:15,869 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 140.41 5665.4 15389 -9724.1 -9724.1 16.052 15.977 7.3609 1.18e+05 2024-05-09 13:56:54,416 INFO [main.py:798]
{rank 0/64} MD step = 325500 step time: 00:00:00.367168 Performance: 35.766 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 13:57:00,100 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 138.84 5579.1 15217 -9637.6 -9637.6 16.058 15.982 7.3619 1.1803e+05 2024-05-09 13:57:37,808 INFO [main.py:798]
{rank 0/64} MD step = 325600 step time: 00:00:00.368974 Performance: 35.767 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 13:57:43,946 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 140.63 5760.8 15413 -9652.1 -9652.1 16.063 15.988 7.3666 1.1806e+05 2024-05-09 13:58:23,297 INFO [main.py:798]
{rank 0/64} MD step = 325700 step time: 00:00:00.389008 Performance: 35.767 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 13:58:30,788 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 139.49 5514.6 15288 -9773.4 -9773.4 16.066 15.993 7.3674 1.181e+05 2024-05-09 13:59:09,178 INFO [main.py:798]
{rank 0/64} MD step = 325800 step time: 00:00:00.384247 Performance: 35.768 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 13:59:17,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325800 65160 139.29 5548.2 15266 -9718.1 -9718.1 16.072 15.999 7.3682 1.1814e+05 2024-05-09 13:59:54,415 INFO [main.py:798]
{rank 0/64} MD step = 325900 step time: 00:00:00.386966 Performance: 35.769 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 14:00:01,601 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 140.18 5683.2 15364 -9680.8 -9680.8 16.076 16.004 7.3675 1.1815e+05 2024-05-09 14:00:40,023 INFO [main.py:798]
{rank 0/64} MD step = 326000 step time: 00:00:00.372732 Performance: 35.769 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 14:00:45,024 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 140.46 5847.1 15395 -9547.5 -9547.5 16.08 16.01 7.3714 1.1824e+05 2024-05-09 14:01:23,479 INFO [main.py:798]
{rank 0/64} MD step = 326100 step time: 00:00:00.348025 Performance: 35.770 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 14:01:31,802 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 139.15 5607.5 15251 -9643 -9643 16.086 16.014 7.376 1.1826e+05 2024-05-09 14:02:09,402 INFO [main.py:798]
{rank 0/64} MD step = 326200 step time: 00:00:00.354997 Performance: 35.771 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 14:02:17,228 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 139.29 5661.6 15267 -9605.1 -9605.1 16.09 16.018 7.3779 1.183e+05 2024-05-09 14:02:54,852 INFO [main.py:798]
{rank 0/64} MD step = 326300 step time: 00:00:00.350653 Performance: 35.772 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 14:03:01,518 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 139.47 5554.9 15286 -9730.9 -9730.9 16.096 16.024 7.3796 1.1832e+05 2024-05-09 14:03:41,311 INFO [main.py:798]
{rank 0/64} MD step = 326400 step time: 00:00:00.364488 Performance: 35.772 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 14:03:48,592 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 137.2 5402.3 15038 -9635.2 -9635.2 16.101 16.028 7.3804 1.1836e+05 2024-05-09 14:04:27,979 INFO [main.py:798]
{rank 0/64} MD step = 326500 step time: 00:00:00.353782 Performance: 35.772 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 14:04:34,929 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 140.41 5724.3 15390 -9665.3 -9665.3 16.106 16.034 7.3841 1.1839e+05 2024-05-09 14:05:13,536 INFO [main.py:798]
{rank 0/64} MD step = 326600 step time: 00:00:00.350139 Performance: 35.773 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 14:05:25,541 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 139.83 5691 15326 -9634.6 -9634.6 16.109 16.038 7.3872 1.1843e+05 2024-05-09 14:06:02,998 INFO [main.py:798]
{rank 0/64} MD step = 326700 step time: 00:00:00.383416 Performance: 35.773 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 14:06:10,952 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 140.77 5719 15429 -9709.6 -9709.6 16.114 16.043 7.3885 1.1845e+05 2024-05-09 14:06:50,546 INFO [main.py:798]
{rank 0/64} MD step = 326800 step time: 00:00:00.400476 Performance: 35.773 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 14:06:55,704 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 140.47 5761.4 15395 -9633.9 -9633.9 16.119 16.05 7.3901 1.1852e+05 2024-05-09 14:07:33,230 INFO [main.py:798]
{rank 0/64} MD step = 326900 step time: 00:00:00.340356 Performance: 35.774 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 14:07:44,725 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 141.62 5936.4 15522 -9585.9 -9585.9 16.123 16.056 7.3937 1.1854e+05 2024-05-09 14:08:22,496 INFO [main.py:798]
{rank 0/64} MD step = 327000 step time: 00:00:00.363140 Performance: 35.774 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 14:08:29,505 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 141.17 5785.7 15472 -9686.7 -9686.7 16.128 16.059 7.3981 1.1859e+05 2024-05-09 14:09:09,129 INFO [main.py:798]
{rank 0/64} MD step = 327100 step time: 00:00:00.394240 Performance: 35.774 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 14:09:15,855 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 139.23 5504.1 15260 -9755.6 -9755.6 16.131 16.064 7.3995 1.1864e+05 2024-05-09 14:09:53,180 INFO [main.py:798]
{rank 0/64} MD step = 327200 step time: 00:00:00.365797 Performance: 35.775 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 14:10:01,093 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 139.41 5513.8 15280 -9766.2 -9766.2 16.137 16.069 7.4025 1.1865e+05 2024-05-09 14:10:39,434 INFO [main.py:798]
{rank 0/64} MD step = 327300 step time: 00:00:00.401113 Performance: 35.776 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 14:10:46,662 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 138.85 5542.9 15218 -9674.8 -9674.8 16.142 16.074 7.4044 1.187e+05 2024-05-09 14:11:28,094 INFO [main.py:798]
{rank 0/64} MD step = 327400 step time: 00:00:00.386762 Performance: 35.776 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 14:11:35,048 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 139.67 5691.9 15308 -9615.7 -9615.7 16.147 16.079 7.4078 1.1873e+05 2024-05-09 14:12:12,931 INFO [main.py:798]
{rank 0/64} MD step = 327500 step time: 00:00:00.381706 Performance: 35.776 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 14:12:18,831 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 138.9 5571 15224 -9652.8 -9652.8 16.15 16.083 7.4101 1.1873e+05 2024-05-09 14:12:58,247 INFO [main.py:798]
{rank 0/64} MD step = 327600 step time: 00:00:00.383834 Performance: 35.777 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 14:13:05,844 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 139.29 5700.7 15266 -9565.3 -9565.3 16.154 16.088 7.4117 1.1878e+05 2024-05-09 14:13:43,814 INFO [main.py:798]
{rank 0/64} MD step = 327700 step time: 00:00:00.405827 Performance: 35.778 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 14:13:50,563 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 140.04 5636.8 15348 -9711.4 -9711.4 16.161 16.094 7.4119 1.1878e+05 2024-05-09 14:14:28,455 INFO [main.py:798]
{rank 0/64} MD step = 327800 step time: 00:00:00.382310 Performance: 35.779 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:14:35,914 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 140.59 5623.9 15409 -9785.4 -9785.4 16.165 16.1 7.4145 1.188e+05 2024-05-09 14:15:13,149 INFO [main.py:798]
{rank 0/64} MD step = 327900 step time: 00:00:00.379558 Performance: 35.779 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:15:21,104 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 139.84 5663.2 15326 -9663 -9663 16.17 16.105 7.4172 1.1884e+05 2024-05-09 14:15:59,065 INFO [main.py:798]
{rank 0/64} MD step = 328000 step time: 00:00:00.409392 Performance: 35.780 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:16:06,368 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 139.96 5604.4 15339 -9734.9 -9734.9 16.177 16.111 7.4209 1.1887e+05 2024-05-09 14:16:44,465 INFO [main.py:798]
{rank 0/64} MD step = 328100 step time: 00:00:00.399889 Performance: 35.781 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:16:53,118 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 141.81 5791.7 15542 -9750.5 -9750.5 16.183 16.114 7.424 1.189e+05 2024-05-09 14:17:31,036 INFO [main.py:798]
{rank 0/64} MD step = 328200 step time: 00:00:00.416708 Performance: 35.781 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:17:38,150 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 139.55 5473.2 15295 -9821.4 -9821.4 16.188 16.121 7.4244 1.1895e+05 2024-05-09 14:18:15,518 INFO [main.py:798]
{rank 0/64} MD step = 328300 step time: 00:00:00.387974 Performance: 35.782 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:18:21,527 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 140.5 5694.9 15399 -9704.2 -9704.2 16.192 16.126 7.4267 1.1901e+05 2024-05-09 14:19:01,640 INFO [main.py:798]
{rank 0/64} MD step = 328400 step time: 00:00:00.383341 Performance: 35.782 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:19:08,356 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 140.75 5741.6 15426 -9684.8 -9684.8 16.196 16.13 7.4301 1.1904e+05 2024-05-09 14:19:48,129 INFO [main.py:798]
{rank 0/64} MD step = 328500 step time: 00:00:00.442768 Performance: 35.783 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:19:55,129 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 139 5498.3 15235 -9736.4 -9736.4 16.201 16.134 7.4319 1.1907e+05 2024-05-09 14:20:33,354 INFO [main.py:798]
{rank 0/64} MD step = 328600 step time: 00:00:00.404367 Performance: 35.783 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:20:40,303 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 139.47 5498.5 15286 -9787.5 -9787.5 16.205 16.141 7.4326 1.1912e+05 2024-05-09 14:21:17,317 INFO [main.py:798]
{rank 0/64} MD step = 328700 step time: 00:00:00.384450 Performance: 35.784 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:21:27,002 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 138.21 5508.2 15148 -9639.3 -9639.3 16.211 16.144 7.4359 1.1915e+05 2024-05-09 14:22:05,205 INFO [main.py:798]
{rank 0/64} MD step = 328800 step time: 00:00:00.379078 Performance: 35.785 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:22:16,238 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 140.17 5601.6 15362 -9760.7 -9760.7 16.216 16.149 7.438 1.1919e+05 2024-05-09 14:22:53,345 INFO [main.py:798]
{rank 0/64} MD step = 328900 step time: 00:00:00.355269 Performance: 35.785 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:23:03,367 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 141.27 5749.4 15484 -9734.3 -9734.3 16.222 16.153 7.4407 1.192e+05 2024-05-09 14:23:40,523 INFO [main.py:798]
{rank 0/64} MD step = 329000 step time: 00:00:00.360997 Performance: 35.785 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:23:52,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329000 65800 138.86 5476.9 15219 -9742.1 -9742.1 16.227 16.157 7.4438 1.1926e+05 2024-05-09 14:24:29,214 INFO [main.py:798]
{rank 0/64} MD step = 329100 step time: 00:00:00.378659 Performance: 35.785 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:24:36,089 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 137.77 5486 15100 -9613.7 -9613.7 16.232 16.161 7.4462 1.1928e+05 2024-05-09 14:25:13,000 INFO [main.py:798]
{rank 0/64} MD step = 329200 step time: 00:00:00.365364 Performance: 35.786 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:25:21,715 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329200 65840 138.02 5700.6 15127 -9426.2 -9426.2 16.237 16.167 7.4482 1.1932e+05 2024-05-09 14:25:59,864 INFO [main.py:798]
{rank 0/64} MD step = 329300 step time: 00:00:00.366411 Performance: 35.786 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:26:06,877 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 140.88 5814.3 15441 -9626.7 -9626.7 16.241 16.17 7.4521 1.1936e+05 2024-05-09 14:26:45,953 INFO [main.py:798]
{rank 0/64} MD step = 329400 step time: 00:00:00.341778 Performance: 35.787 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:26:55,810 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 136.95 5275.1 15010 -9734.7 -9734.7 16.245 16.175 7.4523 1.1937e+05 2024-05-09 14:27:34,880 INFO [main.py:798]
{rank 0/64} MD step = 329500 step time: 00:00:00.322865 Performance: 35.786 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:27:44,727 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 138.63 5507.8 15194 -9686.1 -9686.1 16.252 16.181 7.4557 1.1939e+05 2024-05-09 14:28:22,616 INFO [main.py:798]
{rank 0/64} MD step = 329600 step time: 00:00:00.350038 Performance: 35.787 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:28:33,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329600 65920 138.89 5489.6 15222 -9732.8 -9732.8 16.257 16.186 7.457 1.1948e+05 2024-05-09 14:29:11,270 INFO [main.py:798]
{rank 0/64} MD step = 329700 step time: 00:00:00.409945 Performance: 35.786 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:29:18,068 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 141.02 5703.2 15456 -9753 -9753 16.262 16.193 7.4582 1.1946e+05 2024-05-09 14:29:55,795 INFO [main.py:798]
{rank 0/64} MD step = 329800 step time: 00:00:00.401038 Performance: 35.787 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:30:03,123 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 139.29 5783.2 15267 -9483.5 -9483.5 16.268 16.197 7.4621 1.1953e+05 2024-05-09 14:30:41,318 INFO [main.py:798]
{rank 0/64} MD step = 329900 step time: 00:00:00.420791 Performance: 35.788 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:30:48,746 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 139.39 5711.8 15278 -9565.8 -9565.8 16.271 16.201 7.4642 1.1954e+05 2024-05-09 14:31:26,305 INFO [main.py:798]
{rank 0/64} MD step = 330000 step time: 00:00:00.420556 Performance: 35.789 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:31:33,043 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 140.39 5946.6 15387 -9440.4 -9440.4 16.277 16.205 7.4675 1.1957e+05 2024-05-09 14:32:11,308 INFO [main.py:798]
{rank 0/64} MD step = 330100 step time: 00:00:00.383580 Performance: 35.789 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:32:17,975 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 141.85 5961.3 15547 -9585.7 -9585.7 16.282 16.209 7.4683 1.196e+05 2024-05-09 14:32:55,600 INFO [main.py:798]
{rank 0/64} MD step = 330200 step time: 00:00:00.396311 Performance: 35.790 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:33:03,377 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 140.19 5547 15365 -9817.8 -9817.8 16.286 16.213 7.4701 1.1963e+05 2024-05-09 14:33:41,986 INFO [main.py:798]
{rank 0/64} MD step = 330300 step time: 00:00:00.429065 Performance: 35.791 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:33:50,671 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 140.68 5850.9 15419 -9568 -9568 16.291 16.218 7.4724 1.1972e+05 2024-05-09 14:34:27,715 INFO [main.py:798]
{rank 0/64} MD step = 330400 step time: 00:00:00.387729 Performance: 35.791 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:34:41,490 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 141.98 5836.1 15561 -9724.9 -9724.9 16.297 16.222 7.4742 1.1972e+05 2024-05-09 14:35:18,072 INFO [main.py:798]
{rank 0/64} MD step = 330500 step time: 00:00:00.377206 Performance: 35.791 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:35:29,229 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 140.39 5669.4 15387 -9717.3 -9717.3 16.301 16.229 7.4749 1.1977e+05 2024-05-09 14:36:07,833 INFO [main.py:798]
{rank 0/64} MD step = 330600 step time: 00:00:00.396093 Performance: 35.790 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:36:17,292 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 140.46 5636.5 15395 -9758.5 -9758.5 16.305 16.234 7.4783 1.1978e+05 2024-05-09 14:36:54,627 INFO [main.py:798]
{rank 0/64} MD step = 330700 step time: 00:00:00.404006 Performance: 35.791 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:37:03,033 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 139.88 5607.1 15331 -9724.4 -9724.4 16.309 16.239 7.4817 1.1982e+05 2024-05-09 14:37:40,028 INFO [main.py:798]
{rank 0/64} MD step = 330800 step time: 00:00:00.379767 Performance: 35.791 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:37:46,679 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 140.74 5647.7 15425 -9777.2 -9777.2 16.313 16.243 7.4841 1.1987e+05 2024-05-09 14:38:24,939 INFO [main.py:798]
{rank 0/64} MD step = 330900 step time: 00:00:00.387796 Performance: 35.792 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:38:33,110 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 142.26 5804.4 15592 -9787.3 -9787.3 16.318 16.248 7.4859 1.1992e+05 2024-05-09 14:39:10,707 INFO [main.py:798]
{rank 0/64} MD step = 331000 step time: 00:00:00.452922 Performance: 35.793 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:39:18,366 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 142.98 6045 15670 -9625.3 -9625.3 16.325 16.254 7.4879 1.1995e+05 2024-05-09 14:39:55,853 INFO [main.py:798]
{rank 0/64} MD step = 331100 step time: 00:00:00.396828 Performance: 35.793 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:40:05,770 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 139.02 5652.9 15237 -9583.8 -9583.8 16.328 16.259 7.4909 1.1998e+05 2024-05-09 14:40:45,052 INFO [main.py:798]
{rank 0/64} MD step = 331200 step time: 00:00:00.431808 Performance: 35.793 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:40:51,206 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 138.82 5391.9 15215 -9823.1 -9823.1 16.334 16.263 7.4927 1.1999e+05 2024-05-09 14:41:32,741 INFO [main.py:798]
{rank 0/64} MD step = 331300 step time: 00:00:00.397801 Performance: 35.793 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:41:40,905 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 139.85 5574.2 15328 -9754 -9754 16.336 16.268 7.4951 1.2004e+05 2024-05-09 14:42:20,011 INFO [main.py:798]
{rank 0/64} MD step = 331400 step time: 00:00:00.369717 Performance: 35.794 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 14:42:24,548 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 139.5 5560.1 15289 -9729 -9729 16.34 16.275 7.4969 1.2005e+05 2024-05-09 14:43:04,228 INFO [main.py:798]
{rank 0/64} MD step = 331500 step time: 00:00:00.384024 Performance: 35.795 ns/day 0.670 hours/ns 2.071 steps/s 2024-05-09 14:43:12,559 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 140.27 5593.1 15374 -9781.1 -9781.1 16.346 16.279 7.5001 1.2012e+05 2024-05-09 14:43:49,476 INFO [main.py:798]
{rank 0/64} MD step = 331600 step time: 00:00:00.383117 Performance: 35.795 ns/day 0.670 hours/ns 2.071 steps/s 2024-05-09 14:43:59,028 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 140.25 5646.5 15371 -9724.5 -9724.5 16.353 16.284 7.5029 1.2017e+05 2024-05-09 14:44:38,315 INFO [main.py:798]
{rank 0/64} MD step = 331700 step time: 00:00:00.391131 Performance: 35.795 ns/day 0.670 hours/ns 2.071 steps/s 2024-05-09 14:44:45,551 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 139.41 5545.8 15279 -9733.6 -9733.6 16.356 16.288 7.506 1.2017e+05 2024-05-09 14:45:22,789 INFO [main.py:798]
{rank 0/64} MD step = 331800 step time: 00:00:00.370654 Performance: 35.796 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 14:45:31,281 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 139.7 5697.3 15311 -9613.8 -9613.8 16.361 16.293 7.5069 1.202e+05 2024-05-09 14:46:09,104 INFO [main.py:798]
{rank 0/64} MD step = 331900 step time: 00:00:00.367039 Performance: 35.796 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 14:46:15,530 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 142.05 5804 15569 -9765.3 -9765.3 16.367 16.298 7.5082 1.2024e+05 2024-05-09 14:46:57,057 INFO [main.py:798]
{rank 0/64} MD step = 332000 step time: 00:00:00.360334 Performance: 35.796 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 14:47:03,546 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 140.72 5739.4 15424 -9684.2 -9684.2 16.373 16.305 7.5084 1.2028e+05 2024-05-09 14:47:41,703 INFO [main.py:798]
{rank 0/64} MD step = 332100 step time: 00:00:00.393559 Performance: 35.797 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 14:47:49,325 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 138.97 5532.7 15231 -9698.4 -9698.4 16.376 16.311 7.5107 1.2032e+05 2024-05-09 14:48:28,079 INFO [main.py:798]
{rank 0/64} MD step = 332200 step time: 00:00:00.394024 Performance: 35.798 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 14:48:36,773 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 141.58 5765.6 15517 -9751.5 -9751.5 16.382 16.317 7.5122 1.2034e+05 2024-05-09 14:49:15,553 INFO [main.py:798]
{rank 0/64} MD step = 332300 step time: 00:00:00.397814 Performance: 35.798 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 14:49:25,202 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 137.73 5412.2 15096 -9683.4 -9683.4 16.386 16.321 7.5157 1.2038e+05 2024-05-09 14:50:03,349 INFO [main.py:798]
{rank 0/64} MD step = 332400 step time: 00:00:00.369709 Performance: 35.798 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 14:50:11,486 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 139.86 5627.3 15329 -9701.4 -9701.4 16.393 16.325 7.5186 1.2041e+05 2024-05-09 14:50:49,533 INFO [main.py:798]
{rank 0/64} MD step = 332500 step time: 00:00:00.364430 Performance: 35.798 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 14:50:56,515 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 140.17 5591.1 15363 -9771.8 -9771.8 16.397 16.33 7.522 1.2044e+05 2024-05-09 14:51:36,275 INFO [main.py:798]
{rank 0/64} MD step = 332600 step time: 00:00:00.383752 Performance: 35.799 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 14:51:43,796 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 143.21 5917.3 15697 -9779.3 -9779.3 16.402 16.333 7.524 1.2046e+05 2024-05-09 14:52:22,281 INFO [main.py:798]
{rank 0/64} MD step = 332700 step time: 00:00:00.356033 Performance: 35.799 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 14:52:36,122 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 138.94 5474.8 15229 -9753.7 -9753.7 16.408 16.337 7.5259 1.2051e+05 2024-05-09 14:53:13,475 INFO [main.py:798]
{rank 0/64} MD step = 332800 step time: 00:00:00.386823 Performance: 35.799 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 14:53:20,990 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 139.62 5631.1 15303 -9671.5 -9671.5 16.413 16.343 7.5282 1.2053e+05 2024-05-09 14:53:59,688 INFO [main.py:798]
{rank 0/64} MD step = 332900 step time: 00:00:00.395825 Performance: 35.799 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 14:54:07,602 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 141.35 5830.8 15492 -9661.3 -9661.3 16.417 16.348 7.5293 1.2056e+05 2024-05-09 14:54:45,737 INFO [main.py:798]
{rank 0/64} MD step = 333000 step time: 00:00:00.413473 Performance: 35.800 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 14:54:54,399 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 140.96 5701 15449 -9748.4 -9748.4 16.421 16.354 7.5313 1.2058e+05 2024-05-09 14:55:32,692 INFO [main.py:798]
{rank 0/64} MD step = 333100 step time: 00:00:00.386181 Performance: 35.800 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 14:55:40,332 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 140.61 5687.4 15411 -9723.6 -9723.6 16.427 16.36 7.5347 1.2061e+05 2024-05-09 14:56:18,600 INFO [main.py:798]
{rank 0/64} MD step = 333200 step time: 00:00:00.398895 Performance: 35.800 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 14:56:24,965 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 141.03 5786.6 15457 -9670.6 -9670.6 16.432 16.364 7.537 1.2065e+05 2024-05-09 14:57:04,827 INFO [main.py:798]
{rank 0/64} MD step = 333300 step time: 00:00:00.362763 Performance: 35.801 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 14:57:10,844 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 140.64 5509 15414 -9905.2 -9905.2 16.437 16.371 7.5418 1.2066e+05 2024-05-09 14:57:50,584 INFO [main.py:798]
{rank 0/64} MD step = 333400 step time: 00:00:00.361364 Performance: 35.801 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 14:57:59,896 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 138.96 5496.7 15230 -9733.2 -9733.2 16.442 16.375 7.5439 1.2073e+05 2024-05-09 14:58:39,362 INFO [main.py:798]
{rank 0/64} MD step = 333500 step time: 00:00:00.369452 Performance: 35.801 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 14:58:46,667 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 139.89 5498.9 15332 -9833 -9833 16.446 16.379 7.5457 1.2075e+05 2024-05-09 14:59:26,547 INFO [main.py:798]
{rank 0/64} MD step = 333600 step time: 00:00:00.371047 Performance: 35.802 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 14:59:35,293 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 140.41 5817.9 15389 -9571.5 -9571.5 16.45 16.384 7.5491 1.208e+05 2024-05-09 15:00:10,158 INFO [main.py:798]
{rank 0/64} MD step = 333700 step time: 00:00:00.353174 Performance: 35.803 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:00:25,616 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 139.3 5557.5 15267 -9709.5 -9709.5 16.455 16.388 7.5508 1.2081e+05 2024-05-09 15:01:01,856 INFO [main.py:798]
{rank 0/64} MD step = 333800 step time: 00:00:00.408631 Performance: 35.802 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:01:08,037 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 140.39 5663.4 15387 -9723.2 -9723.2 16.459 16.393 7.5504 1.2087e+05 2024-05-09 15:01:49,470 INFO [main.py:798]
{rank 0/64} MD step = 333900 step time: 00:00:00.419399 Performance: 35.802 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:01:56,767 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 138.32 5419.9 15161 -9740.7 -9740.7 16.463 16.399 7.5539 1.2088e+05 2024-05-09 15:02:33,834 INFO [main.py:798]
{rank 0/64} MD step = 334000 step time: 00:00:00.391416 Performance: 35.803 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:02:40,346 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 139.29 5566.3 15266 -9699.9 -9699.9 16.469 16.405 7.5571 1.2091e+05 2024-05-09 15:03:19,275 INFO [main.py:798]
{rank 0/64} MD step = 334100 step time: 00:00:00.369995 Performance: 35.803 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:03:25,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334100 66820 139.24 5643.8 15261 -9616.7 -9616.7 16.474 16.409 7.5577 1.2093e+05 2024-05-09 15:04:05,558 INFO [main.py:798]
{rank 0/64} MD step = 334200 step time: 00:00:00.348121 Performance: 35.804 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:04:18,249 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 140.88 5688.6 15441 -9752 -9752 16.476 16.414 7.5598 1.2094e+05 2024-05-09 15:04:55,497 INFO [main.py:798]
{rank 0/64} MD step = 334300 step time: 00:00:00.354625 Performance: 35.803 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:05:01,557 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 137.22 5395.2 15039 -9644 -9644 16.481 16.418 7.5627 1.21e+05 2024-05-09 15:05:40,811 INFO [main.py:798]
{rank 0/64} MD step = 334400 step time: 00:00:00.378725 Performance: 35.804 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:05:46,447 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 139.31 5583.9 15269 -9685 -9685 16.485 16.422 7.5654 1.2102e+05 2024-05-09 15:06:25,559 INFO [main.py:798]
{rank 0/64} MD step = 334500 step time: 00:00:00.369535 Performance: 35.805 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:06:33,389 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 140.84 5472 15437 -9964.5 -9964.5 16.49 16.427 7.5674 1.2104e+05 2024-05-09 15:07:13,274 INFO [main.py:798]
{rank 0/64} MD step = 334600 step time: 00:00:00.388244 Performance: 35.805 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:07:18,443 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 139.11 5481.5 15247 -9765.5 -9765.5 16.495 16.433 7.5684 1.2106e+05 2024-05-09 15:07:59,551 INFO [main.py:798]
{rank 0/64} MD step = 334700 step time: 00:00:00.341196 Performance: 35.805 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:08:06,729 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 139.16 5539.8 15252 -9712.7 -9712.7 16.499 16.439 7.5722 1.2113e+05 2024-05-09 15:08:46,958 INFO [main.py:798]
{rank 0/64} MD step = 334800 step time: 00:00:00.360751 Performance: 35.806 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:08:59,639 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 141.08 5819 15463 -9643.8 -9643.8 16.503 16.445 7.5734 1.2116e+05 2024-05-09 15:09:37,983 INFO [main.py:798]
{rank 0/64} MD step = 334900 step time: 00:00:00.351095 Performance: 35.805 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:09:45,853 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 140.4 5711.8 15388 -9676.3 -9676.3 16.507 16.45 7.5743 1.2118e+05 2024-05-09 15:10:24,318 INFO [main.py:798]
{rank 0/64} MD step = 335000 step time: 00:00:00.343074 Performance: 35.805 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:10:32,017 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 140.38 5562 15385 -9823.4 -9823.4 16.512 16.453 7.5783 1.2119e+05 2024-05-09 15:11:10,092 INFO [main.py:798]
{rank 0/64} MD step = 335100 step time: 00:00:00.375447 Performance: 35.806 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:11:18,401 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 140.33 5768.2 15380 -9612.2 -9612.2 16.516 16.457 7.5808 1.2124e+05 2024-05-09 15:11:55,977 INFO [main.py:798]
{rank 0/64} MD step = 335200 step time: 00:00:00.376648 Performance: 35.807 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:12:02,584 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 141.99 5869.7 15562 -9692.5 -9692.5 16.52 16.463 7.5836 1.2125e+05 2024-05-09 15:12:40,278 INFO [main.py:798]
{rank 0/64} MD step = 335300 step time: 00:00:00.387055 Performance: 35.807 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:12:49,601 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 138.74 5472.2 15206 -9733.4 -9733.4 16.526 16.468 7.5867 1.2129e+05 2024-05-09 15:13:27,506 INFO [main.py:798]
{rank 0/64} MD step = 335400 step time: 00:00:00.362487 Performance: 35.808 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:13:34,619 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 139.2 5489.3 15257 -9767.5 -9767.5 16.531 16.473 7.59 1.2134e+05 2024-05-09 15:14:11,588 INFO [main.py:798]
{rank 0/64} MD step = 335500 step time: 00:00:00.336497 Performance: 35.809 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:14:20,056 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 140.43 5718.4 15391 -9672.7 -9672.7 16.537 16.478 7.593 1.214e+05 2024-05-09 15:14:59,549 INFO [main.py:798]
{rank 0/64} MD step = 335600 step time: 00:00:00.386996 Performance: 35.809 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:15:06,649 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 141.23 5739.7 15479 -9739.5 -9739.5 16.541 16.483 7.5955 1.2142e+05 2024-05-09 15:15:45,050 INFO [main.py:798]
{rank 0/64} MD step = 335700 step time: 00:00:00.354396 Performance: 35.809 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:15:54,311 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 139.14 5508.5 15250 -9741.2 -9741.2 16.546 16.486 7.599 1.2147e+05 2024-05-09 15:16:38,162 INFO [main.py:798]
{rank 0/64} MD step = 335800 step time: 00:00:00.357896 Performance: 35.808 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:16:46,203 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 139.02 5557.8 15237 -9679.2 -9679.2 16.55 16.489 7.6006 1.2152e+05 2024-05-09 15:17:24,548 INFO [main.py:798]
{rank 0/64} MD step = 335900 step time: 00:00:00.364257 Performance: 35.809 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:17:32,207 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 141.49 5822.3 15507 -9684.8 -9684.8 16.553 16.492 7.6047 1.2155e+05 2024-05-09 15:18:10,622 INFO [main.py:798]
{rank 0/64} MD step = 336000 step time: 00:00:00.382345 Performance: 35.809 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:18:18,047 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 139.04 5471.3 15239 -9767.3 -9767.3 16.559 16.496 7.6078 1.2158e+05 2024-05-09 15:18:59,707 INFO [main.py:798]
{rank 0/64} MD step = 336100 step time: 00:00:00.393061 Performance: 35.809 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:19:07,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336100 67220 138.41 5436.1 15170 -9733.7 -9733.7 16.563 16.5 7.6103 1.2161e+05 2024-05-09 15:19:44,167 INFO [main.py:798]
{rank 0/64} MD step = 336200 step time: 00:00:00.375345 Performance: 35.810 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:19:51,400 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 137.4 5354 15059 -9704.8 -9704.8 16.569 16.504 7.6129 1.2167e+05 2024-05-09 15:20:30,364 INFO [main.py:798]
{rank 0/64} MD step = 336300 step time: 00:00:00.385486 Performance: 35.810 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:20:37,252 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 139.63 5579.6 15304 -9724.4 -9724.4 16.575 16.508 7.6147 1.2168e+05 2024-05-09 15:21:14,907 INFO [main.py:798]
{rank 0/64} MD step = 336400 step time: 00:00:00.420992 Performance: 35.811 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:21:21,366 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 140.03 5627.4 15347 -9720.1 -9720.1 16.58 16.511 7.6172 1.2171e+05 2024-05-09 15:22:00,693 INFO [main.py:798]
{rank 0/64} MD step = 336500 step time: 00:00:00.390522 Performance: 35.812 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:22:07,745 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 139.18 5517.1 15255 -9737.7 -9737.7 16.585 16.517 7.6184 1.2175e+05 2024-05-09 15:22:48,763 INFO [main.py:798]
{rank 0/64} MD step = 336600 step time: 00:00:00.392248 Performance: 35.812 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:22:57,153 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 139.15 5687.2 15251 -9564.1 -9564.1 16.59 16.523 7.6234 1.2179e+05 2024-05-09 15:23:34,507 INFO [main.py:798]
{rank 0/64} MD step = 336700 step time: 00:00:00.383697 Performance: 35.812 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 15:23:41,198 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336700 67340 140.3 5728.1 15377 -9649.4 -9649.4 16.592 16.527 7.6233 1.2183e+05 2024-05-09 15:24:19,178 INFO [main.py:798]
{rank 0/64} MD step = 336800 step time: 00:00:00.384879 Performance: 35.813 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:24:24,918 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 139.66 5687.1 15307 -9620.1 -9620.1 16.598 16.532 7.6266 1.2184e+05 2024-05-09 15:25:05,063 INFO [main.py:798]
{rank 0/64} MD step = 336900 step time: 00:00:00.379573 Performance: 35.813 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:25:16,368 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 137.34 5434.7 15052 -9617.7 -9617.7 16.604 16.536 7.6303 1.219e+05 2024-05-09 15:25:54,995 INFO [main.py:798]
{rank 0/64} MD step = 337000 step time: 00:00:00.373460 Performance: 35.813 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:26:02,700 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 140.72 5805.4 15423 -9617.6 -9617.6 16.611 16.541 7.6318 1.2193e+05 2024-05-09 15:26:42,117 INFO [main.py:798]
{rank 0/64} MD step = 337100 step time: 00:00:00.418038 Performance: 35.813 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:26:49,876 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 141.69 5787.4 15530 -9742.3 -9742.3 16.615 16.544 7.6334 1.2196e+05 2024-05-09 15:27:27,290 INFO [main.py:798]
{rank 0/64} MD step = 337200 step time: 00:00:00.405274 Performance: 35.814 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:27:35,646 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 139.91 5564.9 15335 -9769.7 -9769.7 16.62 16.548 7.6342 1.2199e+05 2024-05-09 15:28:12,808 INFO [main.py:798]
{rank 0/64} MD step = 337300 step time: 00:00:00.411427 Performance: 35.815 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:28:21,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337300 67460 139.58 5565 15299 -9733.6 -9733.6 16.625 16.553 7.6375 1.2204e+05 2024-05-09 15:28:59,636 INFO [main.py:798]
{rank 0/64} MD step = 337400 step time: 00:00:00.408322 Performance: 35.815 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:29:05,597 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 139.97 5599.1 15341 -9741.5 -9741.5 16.629 16.558 7.6384 1.2206e+05 2024-05-09 15:29:47,905 INFO [main.py:798]
{rank 0/64} MD step = 337500 step time: 00:00:00.387307 Performance: 35.815 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:29:55,629 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 138.43 5524.9 15172 -9646.8 -9646.8 16.634 16.563 7.6389 1.221e+05 2024-05-09 15:30:33,030 INFO [main.py:798]
{rank 0/64} MD step = 337600 step time: 00:00:00.391169 Performance: 35.816 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:30:39,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337600 67520 141.84 5888.3 15546 -9657.6 -9657.6 16.639 16.567 7.6423 1.2211e+05 2024-05-09 15:31:18,316 INFO [main.py:798]
{rank 0/64} MD step = 337700 step time: 00:00:00.373383 Performance: 35.816 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:31:25,885 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 139.03 5565.3 15238 -9672.3 -9672.3 16.645 16.572 7.6458 1.2216e+05 2024-05-09 15:32:03,909 INFO [main.py:798]
{rank 0/64} MD step = 337800 step time: 00:00:00.388549 Performance: 35.817 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:32:10,651 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 137.94 5350.9 15118 -9767 -9767 16.649 16.576 7.649 1.222e+05 2024-05-09 15:32:49,087 INFO [main.py:798]
{rank 0/64} MD step = 337900 step time: 00:00:00.431193 Performance: 35.818 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:32:55,729 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 138.43 5526.5 15172 -9645.8 -9645.8 16.653 16.578 7.6506 1.2224e+05 2024-05-09 15:33:34,054 INFO [main.py:798]
{rank 0/64} MD step = 338000 step time: 00:00:00.419547 Performance: 35.818 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:33:39,762 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 139.6 5484.9 15300 -9815.3 -9815.3 16.658 16.582 7.6529 1.2226e+05 2024-05-09 15:34:17,031 INFO [main.py:798]
{rank 0/64} MD step = 338100 step time: 00:00:00.386958 Performance: 35.819 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:34:24,810 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 140.26 5725.4 15372 -9646.9 -9646.9 16.662 16.586 7.6557 1.2228e+05 2024-05-09 15:35:02,687 INFO [main.py:798]
{rank 0/64} MD step = 338200 step time: 00:00:00.411877 Performance: 35.820 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:35:10,463 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 139.16 5511.5 15252 -9740.7 -9740.7 16.667 16.59 7.6573 1.2233e+05 2024-05-09 15:35:48,610 INFO [main.py:798]
{rank 0/64} MD step = 338300 step time: 00:00:00.391148 Performance: 35.820 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:35:56,933 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 139.38 5569.5 15276 -9706.3 -9706.3 16.672 16.594 7.6617 1.2237e+05 2024-05-09 15:36:33,343 INFO [main.py:798]
{rank 0/64} MD step = 338400 step time: 00:00:00.378248 Performance: 35.821 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:36:41,501 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 141.29 5737.6 15486 -9748 -9748 16.675 16.601 7.6634 1.2239e+05 2024-05-09 15:37:19,905 INFO [main.py:798]
{rank 0/64} MD step = 338500 step time: 00:00:00.376090 Performance: 35.822 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:37:27,981 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 139.94 5562.1 15337 -9775.4 -9775.4 16.681 16.607 7.6649 1.224e+05 2024-05-09 15:38:05,451 INFO [main.py:798]
{rank 0/64} MD step = 338600 step time: 00:00:00.381106 Performance: 35.822 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:38:15,815 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 139.25 5524.6 15262 -9737.4 -9737.4 16.688 16.612 7.6678 1.2244e+05 2024-05-09 15:38:54,096 INFO [main.py:798]
{rank 0/64} MD step = 338700 step time: 00:00:00.361908 Performance: 35.822 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:39:01,740 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 140.01 5761 15346 -9584.6 -9584.6 16.692 16.617 7.669 1.2249e+05 2024-05-09 15:39:41,708 INFO [main.py:798]
{rank 0/64} MD step = 338800 step time: 00:00:00.388861 Performance: 35.822 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:39:50,319 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 142.56 5986.8 15624 -9637.4 -9637.4 16.694 16.623 7.6721 1.2252e+05 2024-05-09 15:40:27,534 INFO [main.py:798]
{rank 0/64} MD step = 338900 step time: 00:00:00.355081 Performance: 35.823 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:40:40,391 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 139.48 5686.3 15287 -9600.6 -9600.6 16.698 16.63 7.6748 1.226e+05 2024-05-09 15:41:19,275 INFO [main.py:798]
{rank 0/64} MD step = 339000 step time: 00:00:00.380553 Performance: 35.822 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:41:24,209 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 141.23 5933.6 15479 -9545.7 -9545.7 16.703 16.635 7.678 1.2263e+05 2024-05-09 15:42:02,736 INFO [main.py:798]
{rank 0/64} MD step = 339100 step time: 00:00:00.378572 Performance: 35.823 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:42:09,827 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 138.59 5388.1 15190 -9802.1 -9802.1 16.708 16.64 7.6791 1.2264e+05 2024-05-09 15:42:48,161 INFO [main.py:798]
{rank 0/64} MD step = 339200 step time: 00:00:00.390657 Performance: 35.824 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:42:52,591 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 140.55 5720.4 15405 -9684.5 -9684.5 16.711 16.645 7.6812 1.227e+05 2024-05-09 15:43:32,511 INFO [main.py:798]
{rank 0/64} MD step = 339300 step time: 00:00:00.389727 Performance: 35.825 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:43:41,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339300 67860 140.42 5821 15390 -9569.4 -9569.4 16.715 16.652 7.683 1.2274e+05 2024-05-09 15:44:20,004 INFO [main.py:798]
{rank 0/64} MD step = 339400 step time: 00:00:00.423990 Performance: 35.825 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:44:25,443 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 137.8 5511.9 15103 -9591.5 -9591.5 16.719 16.655 7.6842 1.2275e+05 2024-05-09 15:45:03,697 INFO [main.py:798]
{rank 0/64} MD step = 339500 step time: 00:00:00.411603 Performance: 35.826 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:45:10,864 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 139.51 5621.2 15290 -9668.7 -9668.7 16.722 16.659 7.685 1.2279e+05 2024-05-09 15:45:50,380 INFO [main.py:798]
{rank 0/64} MD step = 339600 step time: 00:00:00.402878 Performance: 35.826 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:45:56,952 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 139.77 5705.1 15319 -9613.9 -9613.9 16.726 16.664 7.6877 1.2281e+05 2024-05-09 15:46:37,105 INFO [main.py:798]
{rank 0/64} MD step = 339700 step time: 00:00:00.410254 Performance: 35.826 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:46:54,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339700 67940 141.09 5833 15464 -9630.8 -9630.8 16.731 16.669 7.6906 1.2283e+05 2024-05-09 15:47:35,505 INFO [main.py:798]
{rank 0/64} MD step = 339800 step time: 00:00:00.373274 Performance: 35.824 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:47:43,013 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 139.99 5815.4 15343 -9528.1 -9528.1 16.738 16.674 7.6919 1.2288e+05 2024-05-09 15:48:26,782 INFO [main.py:798]
{rank 0/64} MD step = 339900 step time: 00:00:00.415072 Performance: 35.823 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:48:33,739 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 141.19 5760.2 15475 -9714.9 -9714.9 16.744 16.677 7.6941 1.2291e+05 2024-05-09 15:49:11,845 INFO [main.py:798]
{rank 0/64} MD step = 340000 step time: 00:00:00.374265 Performance: 35.824 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:49:18,128 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 140.04 5684.4 15349 -9664.7 -9664.7 16.748 16.683 7.6957 1.2296e+05 2024-05-09 15:49:57,328 INFO [main.py:798]
{rank 0/64} MD step = 340100 step time: 00:00:00.382245 Performance: 35.825 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:50:05,119 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 140.87 5838.7 15439 -9600.7 -9600.7 16.753 16.689 7.7002 1.2298e+05 2024-05-09 15:50:43,951 INFO [main.py:798]
{rank 0/64} MD step = 340200 step time: 00:00:00.371728 Performance: 35.825 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:50:49,028 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 139.65 5671.9 15306 -9633.8 -9633.8 16.758 16.695 7.7017 1.2302e+05 2024-05-09 15:51:28,144 INFO [main.py:798]
{rank 0/64} MD step = 340300 step time: 00:00:00.360362 Performance: 35.826 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:51:35,290 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 139.83 5693 15325 -9632.3 -9632.3 16.763 16.701 7.704 1.2307e+05 2024-05-09 15:52:14,549 INFO [main.py:798]
{rank 0/64} MD step = 340400 step time: 00:00:00.396904 Performance: 35.826 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:52:22,248 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 138.97 5459.8 15231 -9771.6 -9771.6 16.772 16.708 7.7052 1.2313e+05 2024-05-09 15:53:01,501 INFO [main.py:798]
{rank 0/64} MD step = 340500 step time: 00:00:00.392545 Performance: 35.827 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:53:06,650 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 139.98 5587 15341 -9754.5 -9754.5 16.777 16.713 7.708 1.2313e+05 2024-05-09 15:53:44,918 INFO [main.py:798]
{rank 0/64} MD step = 340600 step time: 00:00:00.366473 Performance: 35.828 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:53:51,505 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 140.66 5627.2 15416 -9789 -9789 16.782 16.718 7.7117 1.2317e+05 2024-05-09 15:54:29,135 INFO [main.py:798]
{rank 0/64} MD step = 340700 step time: 00:00:00.385728 Performance: 35.829 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:54:38,663 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 138.29 5565.4 15157 -9591.4 -9591.4 16.787 16.725 7.7138 1.2322e+05 2024-05-09 15:55:18,993 INFO [main.py:798]
{rank 0/64} MD step = 340800 step time: 00:00:00.408720 Performance: 35.828 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:55:25,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340800 68160 139.44 5738 15283 -9544.7 -9544.7 16.793 16.729 7.7169 1.2324e+05 2024-05-09 15:56:03,730 INFO [main.py:798]
{rank 0/64} MD step = 340900 step time: 00:00:00.390445 Performance: 35.829 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:56:10,557 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 141.41 5833.1 15498 -9665.4 -9665.4 16.799 16.732 7.7197 1.2328e+05 2024-05-09 15:56:48,738 INFO [main.py:798]
{rank 0/64} MD step = 341000 step time: 00:00:00.390603 Performance: 35.830 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:56:57,818 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 138.1 5327.8 15136 -9808.5 -9808.5 16.805 16.737 7.7229 1.2331e+05 2024-05-09 15:57:36,991 INFO [main.py:798]
{rank 0/64} MD step = 341100 step time: 00:00:00.364604 Performance: 35.830 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:57:48,029 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 138.43 5385.8 15172 -9786 -9786 16.81 16.741 7.724 1.2336e+05 2024-05-09 15:58:26,497 INFO [main.py:798]
{rank 0/64} MD step = 341200 step time: 00:00:00.425677 Performance: 35.829 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:58:35,658 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 139.76 5553.2 15317 -9764.2 -9764.2 16.817 16.745 7.727 1.2339e+05 2024-05-09 15:59:13,855 INFO [main.py:798]
{rank 0/64} MD step = 341300 step time: 00:00:00.394091 Performance: 35.830 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 15:59:20,894 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 138.96 5680.9 15231 -9549.6 -9549.6 16.823 16.75 7.7279 1.2343e+05 2024-05-09 15:59:57,908 INFO [main.py:798]
{rank 0/64} MD step = 341400 step time: 00:00:00.402689 Performance: 35.831 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:00:05,206 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 142.32 5959 15599 -9639.7 -9639.7 16.826 16.752 7.729 1.2346e+05 2024-05-09 16:00:45,571 INFO [main.py:798]
{rank 0/64} MD step = 341500 step time: 00:00:00.369951 Performance: 35.831 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:00:55,133 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 138.17 5454.7 15144 -9688.9 -9688.9 16.828 16.756 7.7321 1.2347e+05 2024-05-09 16:01:34,688 INFO [main.py:798]
{rank 0/64} MD step = 341600 step time: 00:00:00.381556 Performance: 35.830 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:01:44,168 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 139.52 5655.4 15292 -9636.7 -9636.7 16.834 16.761 7.7336 1.2351e+05 2024-05-09 16:02:22,001 INFO [main.py:798]
{rank 0/64} MD step = 341700 step time: 00:00:00.388518 Performance: 35.831 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:02:27,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341700 68340 140.26 5722.3 15373 -9650.5 -9650.5 16.842 16.763 7.7353 1.2355e+05 2024-05-09 16:03:05,895 INFO [main.py:798]
{rank 0/64} MD step = 341800 step time: 00:00:00.368989 Performance: 35.832 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:03:14,427 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 140.59 5718.9 15409 -9689.8 -9689.8 16.846 16.767 7.7373 1.2358e+05 2024-05-09 16:03:51,941 INFO [main.py:798]
{rank 0/64} MD step = 341900 step time: 00:00:00.392670 Performance: 35.832 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:03:59,978 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 139.24 5608.6 15261 -9652.4 -9652.4 16.85 16.771 7.738 1.2362e+05 2024-05-09 16:04:38,047 INFO [main.py:798]
{rank 0/64} MD step = 342000 step time: 00:00:00.352306 Performance: 35.833 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:04:44,130 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 139.75 5598.7 15317 -9718.2 -9718.2 16.857 16.775 7.7416 1.2368e+05 2024-05-09 16:05:22,822 INFO [main.py:798]
{rank 0/64} MD step = 342100 step time: 00:00:00.381579 Performance: 35.833 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:05:29,523 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 139.35 5646.7 15272 -9625.7 -9625.7 16.861 16.781 7.7441 1.237e+05 2024-05-09 16:06:08,462 INFO [main.py:798]
{rank 0/64} MD step = 342200 step time: 00:00:00.377754 Performance: 35.834 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:06:15,562 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 139.89 5682.4 15333 -9650.2 -9650.2 16.866 16.787 7.7478 1.2373e+05 2024-05-09 16:06:56,111 INFO [main.py:798]
{rank 0/64} MD step = 342300 step time: 00:00:00.397566 Performance: 35.834 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:07:05,201 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 140.05 5650.6 15350 -9699.3 -9699.3 16.871 16.793 7.7487 1.2377e+05 2024-05-09 16:07:42,450 INFO [main.py:798]
{rank 0/64} MD step = 342400 step time: 00:00:00.392184 Performance: 35.834 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:07:51,928 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 141.41 5836.1 15499 -9662.8 -9662.8 16.878 16.797 7.751 1.2385e+05 2024-05-09 16:08:29,884 INFO [main.py:798]
{rank 0/64} MD step = 342500 step time: 00:00:00.389120 Performance: 35.835 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:08:37,977 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 139.2 5535 15256 -9721.4 -9721.4 16.882 16.802 7.7514 1.2387e+05 2024-05-09 16:09:16,019 INFO [main.py:798]
{rank 0/64} MD step = 342600 step time: 00:00:00.425589 Performance: 35.835 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:09:28,022 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 139.27 5542.2 15264 -9721.6 -9721.6 16.887 16.807 7.7523 1.2391e+05 2024-05-09 16:10:06,877 INFO [main.py:798]
{rank 0/64} MD step = 342700 step time: 00:00:00.440681 Performance: 35.834 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:10:14,387 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 139.41 5593.2 15280 -9686.6 -9686.6 16.893 16.812 7.7538 1.2394e+05 2024-05-09 16:10:51,037 INFO [main.py:798]
{rank 0/64} MD step = 342800 step time: 00:00:00.374986 Performance: 35.835 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:10:59,247 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 141.15 5913.3 15470 -9557.2 -9557.2 16.898 16.816 7.7558 1.2399e+05 2024-05-09 16:11:37,967 INFO [main.py:798]
{rank 0/64} MD step = 342900 step time: 00:00:00.390739 Performance: 35.836 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:11:53,307 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 139.04 5465.2 15239 -9773.7 -9773.7 16.905 16.821 7.7581 1.2401e+05 2024-05-09 16:12:30,867 INFO [main.py:798]
{rank 0/64} MD step = 343000 step time: 00:00:00.354496 Performance: 35.835 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:12:38,106 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 138.79 5466 15212 -9745.9 -9745.9 16.911 16.827 7.7606 1.2405e+05 2024-05-09 16:13:16,226 INFO [main.py:798]
{rank 0/64} MD step = 343100 step time: 00:00:00.375622 Performance: 35.835 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:13:26,251 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 139.36 5465.6 15274 -9808.3 -9808.3 16.915 16.834 7.7634 1.2407e+05 2024-05-09 16:14:05,912 INFO [main.py:798]
{rank 0/64} MD step = 343200 step time: 00:00:00.428994 Performance: 35.835 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:14:13,973 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 140.91 5879.6 15444 -9564.3 -9564.3 16.92 16.84 7.7661 1.2412e+05 2024-05-09 16:14:55,898 INFO [main.py:798]
{rank 0/64} MD step = 343300 step time: 00:00:00.425724 Performance: 35.834 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:15:05,308 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 137.94 5375.9 15119 -9742.9 -9742.9 16.925 16.845 7.7674 1.2414e+05 2024-05-09 16:15:42,824 INFO [main.py:798]
{rank 0/64} MD step = 343400 step time: 00:00:00.364155 Performance: 35.835 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:15:49,836 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 141.01 5772.4 15455 -9683 -9683 16.928 16.85 7.7682 1.2416e+05 2024-05-09 16:16:26,612 INFO [main.py:798]
{rank 0/64} MD step = 343500 step time: 00:00:00.365999 Performance: 35.836 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:16:40,874 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 140.2 5640.6 15366 -9725.3 -9725.3 16.935 16.855 7.7696 1.2419e+05 2024-05-09 16:17:18,564 INFO [main.py:798]
{rank 0/64} MD step = 343600 step time: 00:00:00.336990 Performance: 35.835 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:17:28,389 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 141.52 5863.5 15511 -9647.3 -9647.3 16.939 16.86 7.7718 1.2425e+05 2024-05-09 16:18:06,169 INFO [main.py:798]
{rank 0/64} MD step = 343700 step time: 00:00:00.324753 Performance: 35.835 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:18:13,797 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 140.14 5578.2 15360 -9781.4 -9781.4 16.942 16.867 7.774 1.2428e+05 2024-05-09 16:18:53,158 INFO [main.py:798]
{rank 0/64} MD step = 343800 step time: 00:00:00.330441 Performance: 35.835 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:19:02,566 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 140.28 5622 15375 -9752.5 -9752.5 16.946 16.873 7.7759 1.2432e+05 2024-05-09 16:19:42,152 INFO [main.py:798]
{rank 0/64} MD step = 343900 step time: 00:00:00.351202 Performance: 35.835 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:19:51,263 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 141.02 5738.5 15456 -9717.7 -9717.7 16.952 16.878 7.7779 1.2434e+05 2024-05-09 16:20:30,508 INFO [main.py:798]
{rank 0/64} MD step = 344000 step time: 00:00:00.361092 Performance: 35.835 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:20:43,184 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 140.3 5682.4 15377 -9694.2 -9694.2 16.96 16.885 7.782 1.2439e+05 2024-05-09 16:21:21,458 INFO [main.py:798]
{rank 0/64} MD step = 344100 step time: 00:00:00.363677 Performance: 35.835 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:21:35,530 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 139.28 5692.1 15265 -9573 -9573 16.965 16.89 7.786 1.2442e+05 2024-05-09 16:22:13,606 INFO [main.py:798]
{rank 0/64} MD step = 344200 step time: 00:00:00.366209 Performance: 35.834 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:22:24,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344200 68840 139.58 5753.9 15298 -9544.1 -9544.1 16.971 16.895 7.7891 1.2448e+05 2024-05-09 16:23:02,716 INFO [main.py:798]
{rank 0/64} MD step = 344300 step time: 00:00:00.399067 Performance: 35.833 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:23:07,211 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 140.78 5801.7 15430 -9628.3 -9628.3 16.975 16.898 7.7912 1.2452e+05 2024-05-09 16:23:45,775 INFO [main.py:798]
{rank 0/64} MD step = 344400 step time: 00:00:00.338172 Performance: 35.835 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:23:57,105 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 141.91 5841.3 15554 -9712.5 -9712.5 16.981 16.902 7.7934 1.2455e+05 2024-05-09 16:24:36,502 INFO [main.py:798]
{rank 0/64} MD step = 344500 step time: 00:00:00.412949 Performance: 35.834 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:24:42,841 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 140.87 5766.2 15439 -9672.8 -9672.8 16.986 16.907 7.7964 1.2459e+05 2024-05-09 16:25:23,074 INFO [main.py:798]
{rank 0/64} MD step = 344600 step time: 00:00:00.384459 Performance: 35.834 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:25:32,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344600 68920 139.82 5657.6 15324 -9666.7 -9666.7 16.991 16.913 7.7983 1.2464e+05 2024-05-09 16:26:11,128 INFO [main.py:798]
{rank 0/64} MD step = 344700 step time: 00:00:00.387346 Performance: 35.834 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:26:20,355 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 139.45 5656.4 15284 -9627.2 -9627.2 16.995 16.918 7.8031 1.2469e+05 2024-05-09 16:26:58,643 INFO [main.py:798]
{rank 0/64} MD step = 344800 step time: 00:00:00.376632 Performance: 35.835 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:27:05,938 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 140.71 5721.5 15422 -9700 -9700 16.999 16.923 7.804 1.247e+05 2024-05-09 16:27:43,878 INFO [main.py:798]
{rank 0/64} MD step = 344900 step time: 00:00:00.380965 Performance: 35.835 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:27:52,069 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 142.25 5861.8 15591 -9729 -9729 17.004 16.929 7.8058 1.2473e+05 2024-05-09 16:28:32,382 INFO [main.py:798]
{rank 0/64} MD step = 345000 step time: 00:00:00.368091 Performance: 35.835 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:28:40,179 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 138.79 5451.4 15211 -9759.9 -9759.9 17.009 16.933 7.8088 1.2477e+05 2024-05-09 16:29:17,600 INFO [main.py:798]
{rank 0/64} MD step = 345100 step time: 00:00:00.392412 Performance: 35.836 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:29:24,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345100 69020 141.06 5837.8 15461 -9622.8 -9622.8 17.013 16.937 7.812 1.248e+05 2024-05-09 16:30:03,352 INFO [main.py:798]
{rank 0/64} MD step = 345200 step time: 00:00:00.383972 Performance: 35.836 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:30:09,947 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 140.08 5643.2 15353 -9709.8 -9709.8 17.019 16.942 7.8152 1.2485e+05 2024-05-09 16:30:50,101 INFO [main.py:798]
{rank 0/64} MD step = 345300 step time: 00:00:00.355580 Performance: 35.837 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:30:58,757 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 140.84 5769.4 15436 -9666.9 -9666.9 17.024 16.948 7.8183 1.2488e+05 2024-05-09 16:31:36,922 INFO [main.py:798]
{rank 0/64} MD step = 345400 step time: 00:00:00.363563 Performance: 35.837 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:31:45,887 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 139.8 5697.9 15322 -9624.3 -9624.3 17.029 16.953 7.8204 1.2492e+05 2024-05-09 16:32:26,760 INFO [main.py:798]
{rank 0/64} MD step = 345500 step time: 00:00:00.380736 Performance: 35.837 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:32:36,431 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 141.9 5966.1 15553 -9586.5 -9586.5 17.034 16.958 7.8225 1.2498e+05 2024-05-09 16:33:14,249 INFO [main.py:798]
{rank 0/64} MD step = 345600 step time: 00:00:00.362509 Performance: 35.837 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:33:22,595 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 142.19 5778.1 15585 -9806.6 -9806.6 17.04 16.963 7.8246 1.2499e+05 2024-05-09 16:33:59,662 INFO [main.py:798]
{rank 0/64} MD step = 345700 step time: 00:00:00.361045 Performance: 35.837 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:34:07,950 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 141.41 5879.7 15498 -9618.6 -9618.6 17.045 16.967 7.8261 1.2507e+05 2024-05-09 16:34:47,025 INFO [main.py:798]
{rank 0/64} MD step = 345800 step time: 00:00:00.377161 Performance: 35.838 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:34:57,134 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 140.12 5531.4 15358 -9826.1 -9826.1 17.049 16.971 7.8293 1.2508e+05 2024-05-09 16:35:34,795 INFO [main.py:798]
{rank 0/64} MD step = 345900 step time: 00:00:00.390600 Performance: 35.838 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:35:41,777 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 138.64 5377 15195 -9818.2 -9818.2 17.054 16.976 7.8312 1.2512e+05 2024-05-09 16:36:18,395 INFO [main.py:798]
{rank 0/64} MD step = 346000 step time: 00:00:00.392024 Performance: 35.839 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:36:25,748 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 138.55 5546.3 15185 -9638.9 -9638.9 17.059 16.98 7.8324 1.2517e+05 2024-05-09 16:37:04,124 INFO [main.py:798]
{rank 0/64} MD step = 346100 step time: 00:00:00.378942 Performance: 35.839 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:37:11,781 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 138.92 5642.3 15226 -9584 -9584 17.065 16.986 7.8349 1.2522e+05 2024-05-09 16:37:50,474 INFO [main.py:798]
{rank 0/64} MD step = 346200 step time: 00:00:00.399683 Performance: 35.840 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:37:57,799 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 141.88 5908.2 15551 -9642.5 -9642.5 17.069 16.991 7.8364 1.2524e+05 2024-05-09 16:38:37,193 INFO [main.py:798]
{rank 0/64} MD step = 346300 step time: 00:00:00.383168 Performance: 35.840 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:38:43,734 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 139.71 5660.1 15313 -9652.8 -9652.8 17.075 16.997 7.8392 1.2527e+05 2024-05-09 16:39:24,098 INFO [main.py:798]
{rank 0/64} MD step = 346400 step time: 00:00:00.368249 Performance: 35.840 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:39:33,931 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 139.91 5625 15334 -9709.2 -9709.2 17.079 17.001 7.8427 1.2535e+05 2024-05-09 16:40:12,731 INFO [main.py:798]
{rank 0/64} MD step = 346500 step time: 00:00:00.383052 Performance: 35.840 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:40:23,814 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 140.2 5607.4 15366 -9758.7 -9758.7 17.085 17.006 7.8472 1.2535e+05 2024-05-09 16:41:00,345 INFO [main.py:798]
{rank 0/64} MD step = 346600 step time: 00:00:00.370495 Performance: 35.840 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:41:09,391 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 142.21 5942.1 15586 -9643.9 -9643.9 17.088 17.012 7.8505 1.2539e+05 2024-05-09 16:41:46,875 INFO [main.py:798]
{rank 0/64} MD step = 346700 step time: 00:00:00.397154 Performance: 35.841 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:41:54,127 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 140.39 5644.3 15386 -9742.2 -9742.2 17.092 17.016 7.8521 1.2546e+05 2024-05-09 16:42:32,093 INFO [main.py:798]
{rank 0/64} MD step = 346800 step time: 00:00:00.389666 Performance: 35.841 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:42:41,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346800 69360 137.71 5460.4 15093 -9632.8 -9632.8 17.098 17.019 7.8551 1.2548e+05 2024-05-09 16:43:19,305 INFO [main.py:798]
{rank 0/64} MD step = 346900 step time: 00:00:00.384056 Performance: 35.841 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:43:26,252 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 141.57 5655.9 15517 -9860.6 -9860.6 17.103 17.026 7.8594 1.255e+05 2024-05-09 16:44:05,231 INFO [main.py:798]
{rank 0/64} MD step = 347000 step time: 00:00:00.396053 Performance: 35.842 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:44:12,851 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 139.11 5558.6 15246 -9687.9 -9687.9 17.109 17.03 7.8605 1.2554e+05 2024-05-09 16:44:52,208 INFO [main.py:798]
{rank 0/64} MD step = 347100 step time: 00:00:00.364779 Performance: 35.842 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:45:02,032 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 140.43 5771.3 15391 -9619.8 -9619.8 17.115 17.035 7.8635 1.2561e+05 2024-05-09 16:45:42,190 INFO [main.py:798]
{rank 0/64} MD step = 347200 step time: 00:00:00.379798 Performance: 35.842 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:45:49,511 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 139.46 5560.2 15285 -9725.1 -9725.1 17.12 17.038 7.8664 1.2561e+05 2024-05-09 16:46:26,054 INFO [main.py:798]
{rank 0/64} MD step = 347300 step time: 00:00:00.367270 Performance: 35.843 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:46:34,459 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 141.91 5762.9 15554 -9790.9 -9790.9 17.126 17.045 7.8688 1.2565e+05 2024-05-09 16:47:12,048 INFO [main.py:798]
{rank 0/64} MD step = 347400 step time: 00:00:00.343526 Performance: 35.843 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:47:21,248 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 139.65 5688.8 15305 -9616.6 -9616.6 17.131 17.05 7.8708 1.2571e+05 2024-05-09 16:47:58,485 INFO [main.py:798]
{rank 0/64} MD step = 347500 step time: 00:00:00.363138 Performance: 35.844 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:48:11,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347500 69500 141.77 5712.4 15538 -9825.2 -9825.2 17.136 17.053 7.8726 1.2573e+05 2024-05-09 16:48:49,717 INFO [main.py:798]
{rank 0/64} MD step = 347600 step time: 00:00:00.388520 Performance: 35.843 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:48:55,451 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 137.51 5377.1 15071 -9693.6 -9693.6 17.142 17.059 7.8752 1.2576e+05 2024-05-09 16:49:34,651 INFO [main.py:798]
{rank 0/64} MD step = 347700 step time: 00:00:00.382793 Performance: 35.844 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:49:41,952 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 141.2 5830.7 15476 -9644.9 -9644.9 17.145 17.064 7.8777 1.2582e+05 2024-05-09 16:50:20,125 INFO [main.py:798]
{rank 0/64} MD step = 347800 step time: 00:00:00.373820 Performance: 35.844 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:50:28,148 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 138.97 5591.4 15231 -9639.5 -9639.5 17.15 17.068 7.8801 1.2583e+05 2024-05-09 16:51:07,440 INFO [main.py:798]
{rank 0/64} MD step = 347900 step time: 00:00:00.353241 Performance: 35.844 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:51:16,508 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 139.23 5502.3 15259 -9757.2 -9757.2 17.153 17.074 7.8813 1.2584e+05 2024-05-09 16:51:55,077 INFO [main.py:798]
{rank 0/64} MD step = 348000 step time: 00:00:00.355666 Performance: 35.845 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:52:02,312 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 138.95 5533.4 15229 -9695.7 -9695.7 17.158 17.08 7.8846 1.2592e+05 2024-05-09 16:52:40,333 INFO [main.py:798]
{rank 0/64} MD step = 348100 step time: 00:00:00.380218 Performance: 35.845 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:52:47,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348100 69620 140.51 5659 15401 -9741.5 -9741.5 17.165 17.086 7.8868 1.2596e+05 2024-05-09 16:53:26,720 INFO [main.py:798]
{rank 0/64} MD step = 348200 step time: 00:00:00.372248 Performance: 35.846 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:53:33,568 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 140.57 5718.6 15406 -9687.9 -9687.9 17.171 17.092 7.8889 1.26e+05 2024-05-09 16:54:10,978 INFO [main.py:798]
{rank 0/64} MD step = 348300 step time: 00:00:00.323046 Performance: 35.846 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:54:22,321 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 141.27 5808.5 15483 -9674.6 -9674.6 17.176 17.097 7.8936 1.2603e+05 2024-05-09 16:54:59,694 INFO [main.py:798]
{rank 0/64} MD step = 348400 step time: 00:00:00.338084 Performance: 35.846 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:55:07,361 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 142.02 5702.6 15565 -9862.6 -9862.6 17.182 17.102 7.8961 1.2606e+05 2024-05-09 16:55:47,836 INFO [main.py:798]
{rank 0/64} MD step = 348500 step time: 00:00:00.370321 Performance: 35.846 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:55:55,295 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 140.12 5694.9 15358 -9663 -9663 17.186 17.105 7.8993 1.2612e+05 2024-05-09 16:56:33,061 INFO [main.py:798]
{rank 0/64} MD step = 348600 step time: 00:00:00.391090 Performance: 35.847 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 16:56:39,030 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 138.88 5559 15221 -9662.4 -9662.4 17.192 17.109 7.9025 1.2616e+05 2024-05-09 16:57:17,248 INFO [main.py:798]
{rank 0/64} MD step = 348700 step time: 00:00:00.367112 Performance: 35.848 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 16:57:24,642 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 138.6 5455.9 15191 -9735.3 -9735.3 17.197 17.113 7.9029 1.262e+05 2024-05-09 16:58:02,853 INFO [main.py:798]
{rank 0/64} MD step = 348800 step time: 00:00:00.367557 Performance: 35.848 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 16:58:10,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348800 69760 143.18 5996.1 15692 -9696.2 -9696.2 17.203 17.118 7.9059 1.2624e+05 2024-05-09 16:58:49,318 INFO [main.py:798]
{rank 0/64} MD step = 348900 step time: 00:00:00.403611 Performance: 35.849 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 16:58:57,106 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 140.67 5696.6 15418 -9721.2 -9721.2 17.208 17.123 7.9094 1.2627e+05 2024-05-09 16:59:37,426 INFO [main.py:798]
{rank 0/64} MD step = 349000 step time: 00:00:00.379896 Performance: 35.849 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 16:59:52,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349000 69800 140.36 5502.1 15383 -9881.2 -9881.2 17.215 17.127 7.9105 1.2632e+05 2024-05-09 17:00:30,974 INFO [main.py:798]
{rank 0/64} MD step = 349100 step time: 00:00:00.369997 Performance: 35.848 ns/day 0.670 hours/ns 2.075 steps/s 2024-05-09 17:00:44,218 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 142.68 5904.8 15638 -9733.4 -9733.4 17.219 17.129 7.9124 1.2636e+05 2024-05-09 17:01:23,421 INFO [main.py:798]
{rank 0/64} MD step = 349200 step time: 00:00:00.386776 Performance: 35.847 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 17:01:32,397 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 141.01 5738.2 15454 -9716.2 -9716.2 17.224 17.133 7.9135 1.2638e+05 2024-05-09 17:02:09,379 INFO [main.py:798]
{rank 0/64} MD step = 349300 step time: 00:00:00.380270 Performance: 35.847 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 17:02:17,511 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 140.52 5720.2 15401 -9680.7 -9680.7 17.229 17.139 7.9154 1.2642e+05 2024-05-09 17:02:54,662 INFO [main.py:798]
{rank 0/64} MD step = 349400 step time: 00:00:00.386051 Performance: 35.848 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:03:02,728 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 138.73 5410.8 15205 -9794.2 -9794.2 17.234 17.145 7.9175 1.2643e+05 2024-05-09 17:03:39,659 INFO [main.py:798]
{rank 0/64} MD step = 349500 step time: 00:00:00.389106 Performance: 35.849 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:03:53,400 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 138.76 5553.2 15208 -9655.1 -9655.1 17.242 17.151 7.9212 1.2648e+05 2024-05-09 17:04:30,992 INFO [main.py:798]
{rank 0/64} MD step = 349600 step time: 00:00:00.377810 Performance: 35.848 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:04:39,231 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 139.02 5514.5 15237 -9722.6 -9722.6 17.246 17.156 7.9242 1.2651e+05 2024-05-09 17:05:17,530 INFO [main.py:798]
{rank 0/64} MD step = 349700 step time: 00:00:00.451844 Performance: 35.848 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:05:25,343 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 140.55 5653.1 15405 -9751.8 -9751.8 17.251 17.159 7.9279 1.2654e+05 2024-05-09 17:06:03,164 INFO [main.py:798]
{rank 0/64} MD step = 349800 step time: 00:00:00.381184 Performance: 35.849 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:06:10,321 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 139.87 5712 15330 -9618 -9618 17.254 17.163 7.9308 1.2661e+05 2024-05-09 17:06:47,975 INFO [main.py:798]
{rank 0/64} MD step = 349900 step time: 00:00:00.385163 Performance: 35.849 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:06:54,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349900 69980 140.71 5786 15422 -9636.3 -9636.3 17.258 17.169 7.9331 1.2665e+05 2024-05-09 17:07:32,228 INFO [main.py:798]
{rank 0/64} MD step = 350000 step time: 00:00:00.354283 Performance: 35.850 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:07:38,303 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 139.74 5589.7 15315 -9725.7 -9725.7 17.262 17.176 7.9348 1.2666e+05 2024-05-09 17:08:17,603 INFO [main.py:798]
{rank 0/64} MD step = 350100 step time: 00:00:00.412253 Performance: 35.851 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:08:25,237 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 140.31 5603.8 15378 -9773.9 -9773.9 17.267 17.181 7.9374 1.267e+05 2024-05-09 17:09:02,984 INFO [main.py:798]
{rank 0/64} MD step = 350200 step time: 00:00:00.419385 Performance: 35.852 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:09:10,750 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 141.61 5823.3 15521 -9697.9 -9697.9 17.271 17.185 7.9389 1.2673e+05 2024-05-09 17:09:51,233 INFO [main.py:798]
{rank 0/64} MD step = 350300 step time: 00:00:00.384289 Performance: 35.852 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:09:59,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350300 70060 139.94 5634 15337 -9703.5 -9703.5 17.275 17.19 7.9402 1.2676e+05 2024-05-09 17:10:38,158 INFO [main.py:798]
{rank 0/64} MD step = 350400 step time: 00:00:00.413350 Performance: 35.852 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:10:45,378 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 140.73 5740 15424 -9684 -9684 17.279 17.195 7.9435 1.268e+05 2024-05-09 17:11:23,391 INFO [main.py:798]
{rank 0/64} MD step = 350500 step time: 00:00:00.377662 Performance: 35.852 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:11:31,554 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 141.54 5809.8 15512 -9702.6 -9702.6 17.284 17.199 7.9459 1.2683e+05 2024-05-09 17:12:10,125 INFO [main.py:798]
{rank 0/64} MD step = 350600 step time: 00:00:00.362308 Performance: 35.853 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:12:18,759 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 139.91 5609.4 15335 -9725.3 -9725.3 17.291 17.205 7.9495 1.2685e+05 2024-05-09 17:12:55,207 INFO [main.py:798]
{rank 0/64} MD step = 350700 step time: 00:00:00.359345 Performance: 35.853 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:13:01,742 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 139.11 5547.1 15247 -9699.8 -9699.8 17.296 17.207 7.9529 1.2688e+05 2024-05-09 17:13:40,221 INFO [main.py:798]
{rank 0/64} MD step = 350800 step time: 00:00:00.368590 Performance: 35.854 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:13:47,527 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 139.9 5691.5 15333 -9641.9 -9641.9 17.3 17.213 7.9572 1.2691e+05 2024-05-09 17:14:26,590 INFO [main.py:798]
{rank 0/64} MD step = 350900 step time: 00:00:00.395897 Performance: 35.854 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:14:44,793 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 138.53 5428.6 15183 -9753.9 -9753.9 17.304 17.218 7.96 1.2692e+05 2024-05-09 17:15:21,388 INFO [main.py:798]
{rank 0/64} MD step = 351000 step time: 00:00:00.397343 Performance: 35.853 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:15:26,657 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 140.3 5726.2 15377 -9650.5 -9650.5 17.309 17.223 7.9616 1.2697e+05 2024-05-09 17:16:05,163 INFO [main.py:798]
{rank 0/64} MD step = 351100 step time: 00:00:00.397457 Performance: 35.854 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:16:12,455 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 141.21 5685.8 15477 -9791 -9791 17.315 17.228 7.965 1.27e+05 2024-05-09 17:16:49,514 INFO [main.py:798]
{rank 0/64} MD step = 351200 step time: 00:00:00.369618 Performance: 35.855 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:16:57,362 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351200 70240 139.23 5571.8 15260 -9687.9 -9687.9 17.32 17.233 7.9681 1.2707e+05 2024-05-09 17:17:34,746 INFO [main.py:798]
{rank 0/64} MD step = 351300 step time: 00:00:00.365583 Performance: 35.855 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:17:40,762 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 140.07 5587.9 15352 -9764.5 -9764.5 17.326 17.238 7.9715 1.271e+05 2024-05-09 17:18:21,265 INFO [main.py:798]
{rank 0/64} MD step = 351400 step time: 00:00:00.411557 Performance: 35.856 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:18:28,413 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 140.73 5639.7 15424 -9784 -9784 17.331 17.244 7.9731 1.2713e+05 2024-05-09 17:19:05,921 INFO [main.py:798]
{rank 0/64} MD step = 351500 step time: 00:00:00.336466 Performance: 35.857 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:19:12,791 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 139.31 5461.2 15269 -9807.4 -9807.4 17.337 17.249 7.9759 1.2715e+05 2024-05-09 17:19:51,690 INFO [main.py:798]
{rank 0/64} MD step = 351600 step time: 00:00:00.336976 Performance: 35.857 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:19:59,263 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 141.12 5783.4 15466 -9683 -9683 17.342 17.254 7.9777 1.2721e+05 2024-05-09 17:20:37,290 INFO [main.py:798]
{rank 0/64} MD step = 351700 step time: 00:00:00.358251 Performance: 35.858 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:20:44,354 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 138.55 5546.6 15186 -9639.2 -9639.2 17.347 17.257 7.9817 1.2724e+05 2024-05-09 17:21:22,421 INFO [main.py:798]
{rank 0/64} MD step = 351800 step time: 00:00:00.402786 Performance: 35.858 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:21:30,412 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 140.29 5599.4 15376 -9776.6 -9776.6 17.352 17.264 7.9844 1.2726e+05 2024-05-09 17:22:08,121 INFO [main.py:798]
{rank 0/64} MD step = 351900 step time: 00:00:00.401535 Performance: 35.859 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:22:16,281 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 139.01 5356.9 15236 -9879 -9879 17.356 17.267 7.9886 1.273e+05 2024-05-09 17:22:54,617 INFO [main.py:798]
{rank 0/64} MD step = 352000 step time: 00:00:00.401122 Performance: 35.859 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:23:04,453 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 142.33 6010.1 15600 -9589.8 -9589.8 17.362 17.271 7.9908 1.2738e+05 2024-05-09 17:23:42,119 INFO [main.py:798]
{rank 0/64} MD step = 352100 step time: 00:00:00.387802 Performance: 35.859 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:23:50,236 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 140.8 5619.4 15432 -9812.1 -9812.1 17.367 17.274 7.993 1.2739e+05 2024-05-09 17:24:27,804 INFO [main.py:798]
{rank 0/64} MD step = 352200 step time: 00:00:00.409832 Performance: 35.860 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:24:35,518 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 140.16 5731.2 15362 -9630.8 -9630.8 17.371 17.278 7.9969 1.2743e+05 2024-05-09 17:25:13,228 INFO [main.py:798]
{rank 0/64} MD step = 352300 step time: 00:00:00.386267 Performance: 35.860 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:25:22,499 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 138.98 5620.2 15232 -9612.2 -9612.2 17.377 17.283 8.002 1.2744e+05 2024-05-09 17:26:00,100 INFO [main.py:798]
{rank 0/64} MD step = 352400 step time: 00:00:00.371737 Performance: 35.861 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:26:07,774 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 139.19 5597.4 15256 -9658.4 -9658.4 17.383 17.285 8.0031 1.2747e+05 2024-05-09 17:26:46,967 INFO [main.py:798]
{rank 0/64} MD step = 352500 step time: 00:00:00.364239 Performance: 35.861 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:26:54,562 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 138.6 5466.4 15191 -9724.9 -9724.9 17.388 17.29 8.0054 1.2751e+05 2024-05-09 17:27:32,501 INFO [main.py:798]
{rank 0/64} MD step = 352600 step time: 00:00:00.384354 Performance: 35.861 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:27:39,773 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 140.76 5664.5 15428 -9763.1 -9763.1 17.392 17.296 8.0079 1.2756e+05 2024-05-09 17:28:19,524 INFO [main.py:798]
{rank 0/64} MD step = 352700 step time: 00:00:00.388293 Performance: 35.862 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:28:27,909 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 138.87 5416.1 15220 -9804.1 -9804.1 17.398 17.3 8.0115 1.2754e+05 2024-05-09 17:29:04,810 INFO [main.py:798]
{rank 0/64} MD step = 352800 step time: 00:00:00.407452 Performance: 35.862 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:29:13,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352800 70560 139.82 5700.9 15325 -9623.7 -9623.7 17.403 17.306 8.0146 1.276e+05 2024-05-09 17:29:52,981 INFO [main.py:798]
{rank 0/64} MD step = 352900 step time: 00:00:00.393657 Performance: 35.862 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:30:04,001 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 139.57 5695.3 15297 -9601.8 -9601.8 17.408 17.312 8.0168 1.2763e+05 2024-05-09 17:30:41,090 INFO [main.py:798]
{rank 0/64} MD step = 353000 step time: 00:00:00.394615 Performance: 35.862 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:30:49,092 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 140.48 5623.3 15396 -9773.1 -9773.1 17.413 17.317 8.0172 1.2767e+05 2024-05-09 17:31:26,674 INFO [main.py:798]
{rank 0/64} MD step = 353100 step time: 00:00:00.389450 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:31:36,222 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 136.66 5362.9 14978 -9615.5 -9615.5 17.417 17.322 8.0204 1.2769e+05 2024-05-09 17:32:15,508 INFO [main.py:798]
{rank 0/64} MD step = 353200 step time: 00:00:00.393764 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:32:25,417 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 140.94 5747.9 15447 -9699.1 -9699.1 17.422 17.326 8.0227 1.2773e+05 2024-05-09 17:33:03,293 INFO [main.py:798]
{rank 0/64} MD step = 353300 step time: 00:00:00.355067 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:33:16,086 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 140.05 5569.1 15349 -9780.3 -9780.3 17.428 17.331 8.0243 1.2777e+05 2024-05-09 17:33:54,229 INFO [main.py:798]
{rank 0/64} MD step = 353400 step time: 00:00:00.359515 Performance: 35.862 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:34:01,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353400 70680 141.36 5873.8 15493 -9619.4 -9619.4 17.43 17.335 8.0254 1.2781e+05 2024-05-09 17:34:40,823 INFO [main.py:798]
{rank 0/64} MD step = 353500 step time: 00:00:00.358453 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:34:49,670 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 140.02 5687.4 15347 -9659.5 -9659.5 17.437 17.339 8.027 1.2782e+05 2024-05-09 17:35:29,056 INFO [main.py:798]
{rank 0/64} MD step = 353600 step time: 00:00:00.350206 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:35:36,659 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 140.57 5687.8 15407 -9718.8 -9718.8 17.443 17.343 8.0285 1.2786e+05 2024-05-09 17:36:16,063 INFO [main.py:798]
{rank 0/64} MD step = 353700 step time: 00:00:00.374825 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:36:23,365 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 138.81 5549 15213 -9664.4 -9664.4 17.447 17.349 8.0308 1.2788e+05 2024-05-09 17:37:01,864 INFO [main.py:798]
{rank 0/64} MD step = 353800 step time: 00:00:00.368694 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:37:08,699 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 138.33 5378.5 15161 -9782.8 -9782.8 17.452 17.353 8.0335 1.2792e+05 2024-05-09 17:37:47,923 INFO [main.py:798]
{rank 0/64} MD step = 353900 step time: 00:00:00.341641 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:37:57,599 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 139.26 5502 15263 -9761.4 -9761.4 17.459 17.359 8.0353 1.2794e+05 2024-05-09 17:38:35,081 INFO [main.py:798]
{rank 0/64} MD step = 354000 step time: 00:00:00.362054 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:38:43,086 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 140.12 5661.6 15358 -9696 -9696 17.463 17.365 8.0373 1.2797e+05 2024-05-09 17:39:23,774 INFO [main.py:798]
{rank 0/64} MD step = 354100 step time: 00:00:00.396963 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:39:55,223 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 139.76 5509.2 15318 -9808.7 -9808.7 17.47 17.369 8.04 1.2803e+05 2024-05-09 17:40:34,840 INFO [main.py:798]
{rank 0/64} MD step = 354200 step time: 00:00:00.401494 Performance: 35.859 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:40:39,728 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 139.86 5538.1 15329 -9790.5 -9790.5 17.477 17.377 8.0415 1.2804e+05 2024-05-09 17:41:20,501 INFO [main.py:798]
{rank 0/64} MD step = 354300 step time: 00:00:00.398499 Performance: 35.860 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:41:29,479 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 138.72 5384.2 15204 -9819.5 -9819.5 17.481 17.381 8.0425 1.2808e+05 2024-05-09 17:42:07,582 INFO [main.py:798]
{rank 0/64} MD step = 354400 step time: 00:00:00.399088 Performance: 35.860 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:42:14,788 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 141.69 5878.9 15529 -9650.5 -9650.5 17.486 17.387 8.0453 1.281e+05 2024-05-09 17:42:54,689 INFO [main.py:798]
{rank 0/64} MD step = 354500 step time: 00:00:00.386421 Performance: 35.860 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:43:02,104 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 140.34 5667.4 15382 -9714.6 -9714.6 17.489 17.391 8.0468 1.2814e+05 2024-05-09 17:43:40,054 INFO [main.py:798]
{rank 0/64} MD step = 354600 step time: 00:00:00.382778 Performance: 35.861 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:43:46,477 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 139.86 5519 15329 -9809.7 -9809.7 17.496 17.394 8.049 1.2818e+05 2024-05-09 17:44:24,900 INFO [main.py:798]
{rank 0/64} MD step = 354700 step time: 00:00:00.351887 Performance: 35.861 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:44:33,775 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 140.09 5788.8 15354 -9564.9 -9564.9 17.501 17.398 8.0523 1.2822e+05 2024-05-09 17:45:11,752 INFO [main.py:798]
{rank 0/64} MD step = 354800 step time: 00:00:00.372709 Performance: 35.862 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:45:20,528 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 141.78 5872 15540 -9667.7 -9667.7 17.508 17.402 8.0543 1.2826e+05 2024-05-09 17:46:01,582 INFO [main.py:798]
{rank 0/64} MD step = 354900 step time: 00:00:00.378658 Performance: 35.861 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:46:16,006 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 139.01 5492 15236 -9744.1 -9744.1 17.511 17.407 8.056 1.2829e+05 2024-05-09 17:46:53,612 INFO [main.py:798]
{rank 0/64} MD step = 355000 step time: 00:00:00.367682 Performance: 35.861 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:47:00,677 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 139.43 5618.2 15282 -9664 -9664 17.516 17.412 8.0581 1.2836e+05 2024-05-09 17:47:38,735 INFO [main.py:798]
{rank 0/64} MD step = 355100 step time: 00:00:00.367976 Performance: 35.861 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:47:50,857 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 140.43 5559.3 15391 -9831.5 -9831.5 17.523 17.416 8.0591 1.2836e+05 2024-05-09 17:48:27,859 INFO [main.py:798]
{rank 0/64} MD step = 355200 step time: 00:00:00.371797 Performance: 35.861 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:48:34,567 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 141.37 5687.5 15494 -9806.9 -9806.9 17.529 17.42 8.0617 1.284e+05 2024-05-09 17:49:16,424 INFO [main.py:798]
{rank 0/64} MD step = 355300 step time: 00:00:00.431726 Performance: 35.861 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:49:24,820 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 139.4 5538.3 15279 -9740.6 -9740.6 17.534 17.425 8.0646 1.2843e+05 2024-05-09 17:50:02,435 INFO [main.py:798]
{rank 0/64} MD step = 355400 step time: 00:00:00.352184 Performance: 35.861 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:50:09,781 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 139.37 5588.1 15275 -9687.1 -9687.1 17.538 17.432 8.0674 1.285e+05 2024-05-09 17:50:47,581 INFO [main.py:798]
{rank 0/64} MD step = 355500 step time: 00:00:00.360708 Performance: 35.862 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:50:57,989 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 141.66 5848.5 15526 -9677.3 -9677.3 17.541 17.436 8.0698 1.2852e+05 2024-05-09 17:51:37,433 INFO [main.py:798]
{rank 0/64} MD step = 355600 step time: 00:00:00.360149 Performance: 35.862 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:51:45,966 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 138.93 5476.4 15227 -9750.2 -9750.2 17.545 17.443 8.0732 1.2855e+05 2024-05-09 17:52:23,441 INFO [main.py:798]
{rank 0/64} MD step = 355700 step time: 00:00:00.357637 Performance: 35.862 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:52:30,416 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 139.57 5734.3 15297 -9562.8 -9562.8 17.55 17.449 8.0745 1.2856e+05 2024-05-09 17:53:08,741 INFO [main.py:798]
{rank 0/64} MD step = 355800 step time: 00:00:00.354661 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:53:16,604 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 140.69 5711.1 15420 -9708.8 -9708.8 17.555 17.455 8.076 1.2862e+05 2024-05-09 17:53:54,964 INFO [main.py:798]
{rank 0/64} MD step = 355900 step time: 00:00:00.366577 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:54:07,025 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 140.12 5741.3 15357 -9615.8 -9615.8 17.561 17.458 8.0774 1.2864e+05 2024-05-09 17:54:46,235 INFO [main.py:798]
{rank 0/64} MD step = 356000 step time: 00:00:00.362423 Performance: 35.862 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:54:56,398 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 140.28 5703.7 15375 -9671.3 -9671.3 17.564 17.465 8.0797 1.2867e+05 2024-05-09 17:55:35,206 INFO [main.py:798]
{rank 0/64} MD step = 356100 step time: 00:00:00.373944 Performance: 35.862 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:55:43,290 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 139.27 5607 15264 -9657.2 -9657.2 17.569 17.469 8.0824 1.2872e+05 2024-05-09 17:56:24,270 INFO [main.py:798]
{rank 0/64} MD step = 356200 step time: 00:00:00.388260 Performance: 35.862 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:56:31,389 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 140.49 5730.8 15397 -9666.6 -9666.6 17.574 17.472 8.0849 1.2879e+05 2024-05-09 17:57:09,473 INFO [main.py:798]
{rank 0/64} MD step = 356300 step time: 00:00:00.394602 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:57:17,465 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 141.13 5756.1 15468 -9711.4 -9711.4 17.579 17.477 8.0872 1.2878e+05 2024-05-09 17:57:55,328 INFO [main.py:798]
{rank 0/64} MD step = 356400 step time: 00:00:00.370315 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:58:03,828 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 139.51 5639 15291 -9651.8 -9651.8 17.582 17.483 8.0894 1.2883e+05 2024-05-09 17:58:41,151 INFO [main.py:798]
{rank 0/64} MD step = 356500 step time: 00:00:00.364333 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:58:47,145 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 140.92 5770.7 15445 -9674.6 -9674.6 17.588 17.488 8.0942 1.2883e+05 2024-05-09 17:59:26,957 INFO [main.py:798]
{rank 0/64} MD step = 356600 step time: 00:00:00.395937 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 17:59:38,457 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 139.66 5609.5 15307 -9697.5 -9697.5 17.594 17.491 8.0969 1.2888e+05 2024-05-09 18:00:17,745 INFO [main.py:798]
{rank 0/64} MD step = 356700 step time: 00:00:00.364379 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:00:25,050 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 139.5 5506.4 15290 -9783.2 -9783.2 17.598 17.495 8.0986 1.2891e+05 2024-05-09 18:01:04,765 INFO [main.py:798]
{rank 0/64} MD step = 356800 step time: 00:00:00.349707 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:01:13,009 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 140.72 5668.8 15423 -9753.9 -9753.9 17.603 17.499 8.101 1.2894e+05 2024-05-09 18:01:52,102 INFO [main.py:798]
{rank 0/64} MD step = 356900 step time: 00:00:00.378977 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:01:59,445 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 140.51 5653.6 15400 -9746.6 -9746.6 17.606 17.505 8.1047 1.2895e+05 2024-05-09 18:02:39,173 INFO [main.py:798]
{rank 0/64} MD step = 357000 step time: 00:00:00.359937 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:02:48,329 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 141.25 5899.9 15481 -9581.6 -9581.6 17.61 17.51 8.1075 1.2904e+05 2024-05-09 18:03:26,200 INFO [main.py:798]
{rank 0/64} MD step = 357100 step time: 00:00:00.390278 Performance: 35.865 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:03:33,263 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 140.94 5757.1 15447 -9690.2 -9690.2 17.615 17.516 8.1095 1.2904e+05 2024-05-09 18:04:11,176 INFO [main.py:798]
{rank 0/64} MD step = 357200 step time: 00:00:00.372042 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:04:21,510 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 138.81 5545.2 15214 -9668.7 -9668.7 17.618 17.521 8.1118 1.2909e+05 2024-05-09 18:04:59,692 INFO [main.py:798]
{rank 0/64} MD step = 357300 step time: 00:00:00.367431 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:05:14,785 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357300 71460 138.7 5480.1 15201 -9721.1 -9721.1 17.622 17.526 8.1146 1.2913e+05 2024-05-09 18:05:53,161 INFO [main.py:798]
{rank 0/64} MD step = 357400 step time: 00:00:00.358426 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:05:59,679 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 140.13 5719.7 15359 -9639.3 -9639.3 17.626 17.53 8.1186 1.2916e+05 2024-05-09 18:06:37,178 INFO [main.py:798]
{rank 0/64} MD step = 357500 step time: 00:00:00.371619 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:06:48,150 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 138.82 5451.4 15215 -9763.1 -9763.1 17.632 17.535 8.121 1.2918e+05 2024-05-09 18:07:33,262 INFO [main.py:798]
{rank 0/64} MD step = 357600 step time: 00:00:00.406186 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:07:42,036 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 139.1 5557.4 15246 -9688.3 -9688.3 17.636 17.542 8.1226 1.2924e+05 2024-05-09 18:08:20,644 INFO [main.py:798]
{rank 0/64} MD step = 357700 step time: 00:00:00.397917 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:08:29,704 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 141.07 5810.8 15461 -9650.4 -9650.4 17.639 17.548 8.1254 1.2927e+05 2024-05-09 18:09:06,574 INFO [main.py:798]
{rank 0/64} MD step = 357800 step time: 00:00:00.382686 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:09:17,997 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 138.55 5598.2 15185 -9587 -9587 17.645 17.552 8.1272 1.2931e+05 2024-05-09 18:09:58,781 INFO [main.py:798]
{rank 0/64} MD step = 357900 step time: 00:00:00.374059 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:10:06,921 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 139.86 5671.3 15329 -9657.5 -9657.5 17.652 17.554 8.1311 1.2934e+05 2024-05-09 18:10:46,179 INFO [main.py:798]
{rank 0/64} MD step = 358000 step time: 00:00:00.375354 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:10:55,460 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 139.24 5528.4 15260 -9732 -9732 17.657 17.559 8.1327 1.2939e+05 2024-05-09 18:11:33,236 INFO [main.py:798]
{rank 0/64} MD step = 358100 step time: 00:00:00.360594 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:11:41,175 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 139.51 5420.7 15291 -9870.1 -9870.1 17.662 17.563 8.1352 1.2938e+05 2024-05-09 18:12:20,382 INFO [main.py:798]
{rank 0/64} MD step = 358200 step time: 00:00:00.367153 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:12:29,011 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 139.49 5624.7 15289 -9663.9 -9663.9 17.666 17.569 8.1345 1.2946e+05 2024-05-09 18:13:07,018 INFO [main.py:798]
{rank 0/64} MD step = 358300 step time: 00:00:00.364445 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:13:13,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358300 71660 140.71 5737.2 15422 -9685.2 -9685.2 17.671 17.574 8.1376 1.2948e+05 2024-05-09 18:13:51,981 INFO [main.py:798]
{rank 0/64} MD step = 358400 step time: 00:00:00.378026 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:14:01,805 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 139.58 5503.5 15298 -9795 -9795 17.678 17.579 8.1419 1.2952e+05 2024-05-09 18:14:39,909 INFO [main.py:798]
{rank 0/64} MD step = 358500 step time: 00:00:00.367550 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:14:52,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358500 71700 139.46 5687.7 15285 -9596.9 -9596.9 17.682 17.583 8.1427 1.2958e+05 2024-05-09 18:15:30,837 INFO [main.py:798]
{rank 0/64} MD step = 358600 step time: 00:00:00.436159 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:15:38,731 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 141.37 5856.3 15494 -9637.6 -9637.6 17.688 17.589 8.1449 1.2961e+05 2024-05-09 18:16:17,451 INFO [main.py:798]
{rank 0/64} MD step = 358700 step time: 00:00:00.370492 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:16:27,677 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 139.71 5503 15313 -9809.7 -9809.7 17.693 17.594 8.1467 1.2966e+05 2024-05-09 18:17:05,538 INFO [main.py:798]
{rank 0/64} MD step = 358800 step time: 00:00:00.370997 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:17:14,270 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 141.22 5748.9 15478 -9729.2 -9729.2 17.699 17.599 8.151 1.2968e+05 2024-05-09 18:17:51,516 INFO [main.py:798]
{rank 0/64} MD step = 358900 step time: 00:00:00.355537 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:18:02,952 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 141.13 5810.3 15469 -9658.3 -9658.3 17.704 17.603 8.1529 1.2971e+05 2024-05-09 18:18:40,978 INFO [main.py:798]
{rank 0/64} MD step = 359000 step time: 00:00:00.391117 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:18:50,503 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 138.66 5536.6 15198 -9661.2 -9661.2 17.711 17.608 8.1537 1.2972e+05 2024-05-09 18:19:30,286 INFO [main.py:798]
{rank 0/64} MD step = 359100 step time: 00:00:00.407384 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:19:35,732 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 140.46 5732.7 15395 -9662.4 -9662.4 17.714 17.614 8.1565 1.2978e+05 2024-05-09 18:20:17,342 INFO [main.py:798]
{rank 0/64} MD step = 359200 step time: 00:00:00.375073 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:20:28,480 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 139.44 5549.5 15283 -9733.5 -9733.5 17.72 17.62 8.1595 1.2984e+05 2024-05-09 18:21:06,658 INFO [main.py:798]
{rank 0/64} MD step = 359300 step time: 00:00:00.384085 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:21:14,423 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 139.62 5353.6 15303 -9949.3 -9949.3 17.725 17.626 8.1642 1.2983e+05 2024-05-09 18:21:52,989 INFO [main.py:798]
{rank 0/64} MD step = 359400 step time: 00:00:00.364613 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:22:01,678 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 141.77 5748.2 15538 -9789.9 -9789.9 17.728 17.63 8.1643 1.2987e+05 2024-05-09 18:22:38,751 INFO [main.py:798]
{rank 0/64} MD step = 359500 step time: 00:00:00.366039 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:22:48,165 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 138.76 5447.5 15208 -9760.3 -9760.3 17.732 17.635 8.1665 1.2991e+05 2024-05-09 18:23:26,034 INFO [main.py:798]
{rank 0/64} MD step = 359600 step time: 00:00:00.409116 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:23:33,107 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359600 71920 139.26 5576.1 15263 -9687.2 -9687.2 17.736 17.639 8.1689 1.2995e+05 2024-05-09 18:24:12,525 INFO [main.py:798]
{rank 0/64} MD step = 359700 step time: 00:00:00.432370 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:24:21,507 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 137.12 5466.3 15029 -9562.7 -9562.7 17.74 17.643 8.1702 1.2999e+05 2024-05-09 18:24:59,434 INFO [main.py:798]
{rank 0/64} MD step = 359800 step time: 00:00:00.379828 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:25:08,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359800 71960 139.81 5767.4 15323 -9555.4 -9555.4 17.746 17.648 8.1733 1.3002e+05 2024-05-09 18:25:46,212 INFO [main.py:798]
{rank 0/64} MD step = 359900 step time: 00:00:00.350924 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:25:54,503 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 140.01 5636 15345 -9708.8 -9708.8 17.751 17.65 8.1733 1.3001e+05 2024-05-09 18:26:31,642 INFO [main.py:798]
{rank 0/64} MD step = 360000 step time: 00:00:00.365034 Performance: 35.867 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:26:45,710 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 142.18 5836.6 15583 -9746 -9746 17.755 17.655 8.1766 1.3003e+05 2024-05-09 18:27:28,163 INFO [main.py:798]
{rank 0/64} MD step = 360100 step time: 00:00:00.353026 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:27:47,595 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 138.93 5500.5 15227 -9726.6 -9726.6 17.761 17.66 8.1791 1.301e+05 2024-05-09 18:28:24,744 INFO [main.py:798]
{rank 0/64} MD step = 360200 step time: 00:00:00.391101 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:28:32,594 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 138.32 5551.6 15160 -9608.2 -9608.2 17.768 17.665 8.1813 1.3014e+05 2024-05-09 18:29:09,533 INFO [main.py:798]
{rank 0/64} MD step = 360300 step time: 00:00:00.418279 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:29:17,233 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 141.14 5872.7 15469 -9596.1 -9596.1 17.771 17.671 8.1834 1.302e+05 2024-05-09 18:29:56,982 INFO [main.py:798]
{rank 0/64} MD step = 360400 step time: 00:00:00.350647 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:30:11,856 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 139.27 5658.9 15264 -9605.2 -9605.2 17.775 17.677 8.1854 1.3022e+05 2024-05-09 18:30:51,888 INFO [main.py:798]
{rank 0/64} MD step = 360500 step time: 00:00:00.363714 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:30:59,410 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 138.77 5531 15210 -9678.8 -9678.8 17.78 17.682 8.1866 1.3028e+05 2024-05-09 18:31:37,790 INFO [main.py:798]
{rank 0/64} MD step = 360600 step time: 00:00:00.366798 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:31:51,226 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 139.31 5571.7 15268 -9696.3 -9696.3 17.785 17.688 8.1879 1.3033e+05 2024-05-09 18:32:29,891 INFO [main.py:798]
{rank 0/64} MD step = 360700 step time: 00:00:00.382974 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:32:42,128 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 139.67 5517 15309 -9791.5 -9791.5 17.791 17.693 8.19 1.3035e+05 2024-05-09 18:33:20,782 INFO [main.py:798]
{rank 0/64} MD step = 360800 step time: 00:00:00.363185 Performance: 35.862 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:33:28,286 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 138.87 5482.6 15220 -9737.7 -9737.7 17.795 17.698 8.1919 1.304e+05 2024-05-09 18:34:05,156 INFO [main.py:798]
{rank 0/64} MD step = 360900 step time: 00:00:00.359956 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:34:15,196 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 143.05 5791.9 15679 -9886.6 -9886.6 17.8 17.703 8.1941 1.3043e+05 2024-05-09 18:34:54,257 INFO [main.py:798]
{rank 0/64} MD step = 361000 step time: 00:00:00.372569 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:35:01,812 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 140.32 5732.4 15379 -9647 -9647 17.805 17.707 8.197 1.3052e+05 2024-05-09 18:35:41,459 INFO [main.py:798]
{rank 0/64} MD step = 361100 step time: 00:00:00.354310 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:35:49,918 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 139.16 5686.4 15252 -9565.8 -9565.8 17.812 17.711 8.1971 1.3053e+05 2024-05-09 18:36:28,610 INFO [main.py:798]
{rank 0/64} MD step = 361200 step time: 00:00:00.378286 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:36:37,530 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 140.64 5651.3 15414 -9762.8 -9762.8 17.819 17.718 8.1998 1.3057e+05 2024-05-09 18:37:15,323 INFO [main.py:798]
{rank 0/64} MD step = 361300 step time: 00:00:00.363212 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:37:23,789 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 141.55 5846.7 15514 -9667.1 -9667.1 17.824 17.722 8.2018 1.3058e+05 2024-05-09 18:38:03,935 INFO [main.py:798]
{rank 0/64} MD step = 361400 step time: 00:00:00.384221 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:38:10,212 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 140.41 5688.8 15389 -9700.7 -9700.7 17.829 17.727 8.2037 1.3061e+05 2024-05-09 18:38:51,724 INFO [main.py:798]
{rank 0/64} MD step = 361500 step time: 00:00:00.377381 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:39:00,387 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 139.57 5637.8 15297 -9659.5 -9659.5 17.833 17.73 8.2069 1.3067e+05 2024-05-09 18:39:37,814 INFO [main.py:798]
{rank 0/64} MD step = 361600 step time: 00:00:00.358239 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:39:47,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361600 72320 138.91 5502.6 15224 -9721.8 -9721.8 17.836 17.735 8.2089 1.3069e+05 2024-05-09 18:40:24,809 INFO [main.py:798]
{rank 0/64} MD step = 361700 step time: 00:00:00.402782 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:40:39,042 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 138.86 5512.1 15219 -9707 -9707 17.842 17.74 8.2109 1.3072e+05 2024-05-09 18:41:19,938 INFO [main.py:798]
{rank 0/64} MD step = 361800 step time: 00:00:00.400078 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:41:29,235 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 140.52 5796.8 15401 -9604.3 -9604.3 17.847 17.749 8.2124 1.3075e+05 2024-05-09 18:42:07,345 INFO [main.py:798]
{rank 0/64} MD step = 361900 step time: 00:00:00.392287 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:42:14,178 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 140.1 5627 15356 -9728.6 -9728.6 17.851 17.755 8.2146 1.3079e+05 2024-05-09 18:42:53,004 INFO [main.py:798]
{rank 0/64} MD step = 362000 step time: 00:00:00.372864 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:42:58,613 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 140.14 5778.8 15360 -9581 -9581 17.856 17.76 8.2159 1.3086e+05 2024-05-09 18:43:37,892 INFO [main.py:798]
{rank 0/64} MD step = 362100 step time: 00:00:00.396851 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:43:46,600 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 139.03 5582.9 15238 -9655.4 -9655.4 17.86 17.766 8.2167 1.3087e+05 2024-05-09 18:44:26,650 INFO [main.py:798]
{rank 0/64} MD step = 362200 step time: 00:00:00.410645 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 18:44:33,523 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 140.26 5577.3 15373 -9795.8 -9795.8 17.863 17.771 8.2174 1.3091e+05 2024-05-09 18:45:10,489 INFO [main.py:798]
{rank 0/64} MD step = 362300 step time: 00:00:00.351025 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:45:17,665 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 140.65 5799.1 15415 -9615.9 -9615.9 17.868 17.775 8.2173 1.3096e+05 2024-05-09 18:45:56,938 INFO [main.py:798]
{rank 0/64} MD step = 362400 step time: 00:00:00.408894 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:46:05,572 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 141.09 5776.2 15463 -9687.2 -9687.2 17.873 17.778 8.2188 1.31e+05 2024-05-09 18:46:44,893 INFO [main.py:798]
{rank 0/64} MD step = 362500 step time: 00:00:00.363390 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:46:52,345 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 139.67 5619.6 15308 -9687.9 -9687.9 17.878 17.781 8.2206 1.3104e+05 2024-05-09 18:47:30,833 INFO [main.py:798]
{rank 0/64} MD step = 362600 step time: 00:00:00.387312 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:47:39,397 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 138.95 5481 15230 -9748.5 -9748.5 17.883 17.788 8.224 1.311e+05 2024-05-09 18:48:17,521 INFO [main.py:798]
{rank 0/64} MD step = 362700 step time: 00:00:00.397997 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:48:23,406 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 140.03 5476.5 15348 -9871.2 -9871.2 17.888 17.791 8.227 1.3111e+05 2024-05-09 18:49:03,666 INFO [main.py:798]
{rank 0/64} MD step = 362800 step time: 00:00:00.392318 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:49:15,121 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 139.43 5710.8 15281 -9570.6 -9570.6 17.892 17.796 8.2283 1.3115e+05 2024-05-09 18:49:53,398 INFO [main.py:798]
{rank 0/64} MD step = 362900 step time: 00:00:00.403291 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:50:02,979 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 138.3 5393.1 15158 -9764.7 -9764.7 17.896 17.802 8.2299 1.3118e+05 2024-05-09 18:50:40,362 INFO [main.py:798]
{rank 0/64} MD step = 363000 step time: 00:00:00.381052 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:50:49,111 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 137.7 5473.8 15092 -9618.3 -9618.3 17.899 17.805 8.2313 1.3122e+05 2024-05-09 18:51:26,325 INFO [main.py:798]
{rank 0/64} MD step = 363100 step time: 00:00:00.385688 Performance: 35.867 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:51:34,833 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 138.42 5487.2 15171 -9683.6 -9683.6 17.904 17.81 8.2344 1.3121e+05 2024-05-09 18:52:12,328 INFO [main.py:798]
{rank 0/64} MD step = 363200 step time: 00:00:00.417602 Performance: 35.867 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:52:22,077 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 140.95 5725.4 15448 -9722.8 -9722.8 17.91 17.817 8.2364 1.3124e+05 2024-05-09 18:52:59,674 INFO [main.py:798]
{rank 0/64} MD step = 363300 step time: 00:00:00.377341 Performance: 35.867 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:53:15,849 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 136.5 5229.8 14960 -9730.5 -9730.5 17.915 17.823 8.2388 1.313e+05 2024-05-09 18:53:53,553 INFO [main.py:798]
{rank 0/64} MD step = 363400 step time: 00:00:00.367244 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:54:02,133 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 139.99 5661.4 15343 -9681.5 -9681.5 17.92 17.828 8.2412 1.3131e+05 2024-05-09 18:54:39,567 INFO [main.py:798]
{rank 0/64} MD step = 363500 step time: 00:00:00.396851 Performance: 35.867 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:54:44,765 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 140.46 5519.2 15395 -9875.3 -9875.3 17.923 17.833 8.2436 1.3134e+05 2024-05-09 18:55:27,222 INFO [main.py:798]
{rank 0/64} MD step = 363600 step time: 00:00:00.383438 Performance: 35.867 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:55:39,484 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 140.02 5681.1 15347 -9665.5 -9665.5 17.928 17.837 8.245 1.3136e+05 2024-05-09 18:56:16,888 INFO [main.py:798]
{rank 0/64} MD step = 363700 step time: 00:00:00.387151 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:56:23,562 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 139.51 5597.8 15291 -9693.2 -9693.2 17.933 17.844 8.2475 1.3142e+05 2024-05-09 18:57:01,076 INFO [main.py:798]
{rank 0/64} MD step = 363800 step time: 00:00:00.376391 Performance: 35.867 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:57:08,680 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 139.32 5642.6 15269 -9626.8 -9626.8 17.937 17.847 8.2503 1.3147e+05 2024-05-09 18:57:47,966 INFO [main.py:798]
{rank 0/64} MD step = 363900 step time: 00:00:00.374984 Performance: 35.868 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:57:55,731 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 141.85 5860.9 15547 -9686 -9686 17.942 17.852 8.2509 1.315e+05 2024-05-09 18:58:34,432 INFO [main.py:798]
{rank 0/64} MD step = 364000 step time: 00:00:00.344434 Performance: 35.868 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:58:42,960 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 139.83 5548 15326 -9777.5 -9777.5 17.947 17.857 8.2531 1.3151e+05 2024-05-09 18:59:21,888 INFO [main.py:798]
{rank 0/64} MD step = 364100 step time: 00:00:00.357803 Performance: 35.868 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 18:59:36,870 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 139.39 5754.2 15277 -9523.2 -9523.2 17.951 17.862 8.2577 1.3156e+05 2024-05-09 19:00:14,807 INFO [main.py:798]
{rank 0/64} MD step = 364200 step time: 00:00:00.370809 Performance: 35.867 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:00:26,779 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 142.05 5821 15569 -9748.2 -9748.2 17.957 17.866 8.2567 1.316e+05 2024-05-09 19:01:07,748 INFO [main.py:798]
{rank 0/64} MD step = 364300 step time: 00:00:00.365800 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:01:28,063 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 139.83 5561.2 15326 -9764.8 -9764.8 17.962 17.873 8.2584 1.3162e+05 2024-05-09 19:02:05,631 INFO [main.py:798]
{rank 0/64} MD step = 364400 step time: 00:00:00.396361 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 19:02:13,337 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 140.38 5793.1 15386 -9593 -9593 17.967 17.878 8.2611 1.3166e+05 2024-05-09 19:02:52,284 INFO [main.py:798]
{rank 0/64} MD step = 364500 step time: 00:00:00.411302 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 19:02:58,896 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 139.57 5619.4 15297 -9678.1 -9678.1 17.971 17.881 8.2644 1.3171e+05 2024-05-09 19:03:37,710 INFO [main.py:798]
{rank 0/64} MD step = 364600 step time: 00:00:00.398228 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:03:51,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364600 72920 140.34 5674.6 15382 -9707 -9707 17.976 17.885 8.2659 1.3173e+05 2024-05-09 19:04:27,422 INFO [main.py:798]
{rank 0/64} MD step = 364700 step time: 00:00:00.380812 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:04:43,577 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 138.99 5441.2 15233 -9791.8 -9791.8 17.98 17.891 8.2669 1.3177e+05 2024-05-09 19:05:24,541 INFO [main.py:798]
{rank 0/64} MD step = 364800 step time: 00:00:00.363853 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 19:05:33,062 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 141.2 5708.3 15476 -9767.8 -9767.8 17.985 17.896 8.2706 1.3181e+05 2024-05-09 19:06:10,913 INFO [main.py:798]
{rank 0/64} MD step = 364900 step time: 00:00:00.365808 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 19:06:19,187 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 138.9 5503.8 15223 -9719.3 -9719.3 17.992 17.9 8.2716 1.3184e+05 2024-05-09 19:06:57,836 INFO [main.py:798]
{rank 0/64} MD step = 365000 step time: 00:00:00.388740 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 19:07:08,134 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 140.45 5731.7 15394 -9662.2 -9662.2 17.995 17.904 8.273 1.3189e+05 2024-05-09 19:07:44,600 INFO [main.py:798]
{rank 0/64} MD step = 365100 step time: 00:00:00.343909 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 19:07:54,831 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 141.27 5817 15483 -9666.3 -9666.3 18.001 17.91 8.2746 1.3193e+05 2024-05-09 19:08:32,586 INFO [main.py:798]
{rank 0/64} MD step = 365200 step time: 00:00:00.383286 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 19:08:38,751 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 139.34 5556.9 15271 -9714.5 -9714.5 18.007 17.914 8.2759 1.3197e+05 2024-05-09 19:09:18,832 INFO [main.py:798]
{rank 0/64} MD step = 365300 step time: 00:00:00.384678 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 19:09:29,849 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 139.93 5639.8 15336 -9696.4 -9696.4 18.011 17.919 8.2792 1.3201e+05 2024-05-09 19:10:06,151 INFO [main.py:798]
{rank 0/64} MD step = 365400 step time: 00:00:00.375857 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 19:10:13,810 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 140.51 5787 15400 -9613.1 -9613.1 18.017 17.924 8.2822 1.3205e+05 2024-05-09 19:10:52,525 INFO [main.py:798]
{rank 0/64} MD step = 365500 step time: 00:00:00.404526 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:11:00,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365500 73100 139.37 5684.1 15275 -9590.7 -9590.7 18.021 17.929 8.2846 1.3209e+05 2024-05-09 19:11:38,279 INFO [main.py:798]
{rank 0/64} MD step = 365600 step time: 00:00:00.386094 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:11:50,623 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 140.3 5826.6 15377 -9550 -9550 18.026 17.934 8.2883 1.3216e+05 2024-05-09 19:12:29,548 INFO [main.py:798]
{rank 0/64} MD step = 365700 step time: 00:00:00.403637 Performance: 35.865 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 19:12:38,132 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 137.22 5480.1 15039 -9558.9 -9558.9 18.033 17.938 8.2901 1.3218e+05 2024-05-09 19:13:16,502 INFO [main.py:798]
{rank 0/64} MD step = 365800 step time: 00:00:00.391732 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:13:25,566 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 140.17 5516.1 15363 -9846.6 -9846.6 18.041 17.943 8.2926 1.3222e+05 2024-05-09 19:14:03,418 INFO [main.py:798]
{rank 0/64} MD step = 365900 step time: 00:00:00.343178 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:14:13,556 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 142.24 5894.4 15590 -9695.1 -9695.1 18.048 17.948 8.2961 1.3226e+05 2024-05-09 19:14:52,174 INFO [main.py:798]
{rank 0/64} MD step = 366000 step time: 00:00:00.346131 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:15:05,432 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 140.4 5692.8 15388 -9694.7 -9694.7 18.052 17.953 8.2989 1.3228e+05 2024-05-09 19:15:43,367 INFO [main.py:798]
{rank 0/64} MD step = 366100 step time: 00:00:00.381017 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 19:15:53,393 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 140.9 5722.9 15443 -9720.2 -9720.2 18.059 17.958 8.3003 1.3232e+05 2024-05-09 19:16:31,631 INFO [main.py:798]
{rank 0/64} MD step = 366200 step time: 00:00:00.387115 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 19:16:38,335 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 139.35 5480 15273 -9792.6 -9792.6 18.064 17.963 8.3019 1.3234e+05 2024-05-09 19:17:19,352 INFO [main.py:798]
{rank 0/64} MD step = 366300 step time: 00:00:00.375539 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 19:17:29,750 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 140.56 5805 15406 -9601 -9601 18.067 17.968 8.3045 1.3239e+05 2024-05-09 19:18:11,516 INFO [main.py:798]
{rank 0/64} MD step = 366400 step time: 00:00:00.377219 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 19:18:19,218 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 140.73 5763.2 15424 -9660.9 -9660.9 18.071 17.972 8.3081 1.3242e+05 2024-05-09 19:18:57,913 INFO [main.py:798]
{rank 0/64} MD step = 366500 step time: 00:00:00.379558 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 19:19:05,959 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 142.3 5849.6 15597 -9746.9 -9746.9 18.076 17.978 8.3103 1.3247e+05 2024-05-09 19:19:43,813 INFO [main.py:798]
{rank 0/64} MD step = 366600 step time: 00:00:00.382511 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 19:19:51,189 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 137.69 5351.5 15091 -9739 -9739 18.081 17.984 8.3095 1.3249e+05 2024-05-09 19:20:27,857 INFO [main.py:798]
{rank 0/64} MD step = 366700 step time: 00:00:00.352134 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:20:35,472 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 139.79 5563.6 15321 -9757.4 -9757.4 18.087 17.991 8.3114 1.3254e+05 2024-05-09 19:21:13,988 INFO [main.py:798]
{rank 0/64} MD step = 366800 step time: 00:00:00.354075 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:21:25,995 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 140.15 5600.7 15360 -9759.7 -9759.7 18.093 17.995 8.3137 1.3259e+05 2024-05-09 19:22:03,706 INFO [main.py:798]
{rank 0/64} MD step = 366900 step time: 00:00:00.346867 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:22:09,453 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 140.15 5712.5 15360 -9647.8 -9647.8 18.097 17.998 8.3159 1.3261e+05 2024-05-09 19:22:52,417 INFO [main.py:798]
{rank 0/64} MD step = 367000 step time: 00:00:00.398676 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:22:59,040 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 138.98 5582.9 15233 -9649.6 -9649.6 18.102 18.004 8.3187 1.3264e+05 2024-05-09 19:23:37,789 INFO [main.py:798]
{rank 0/64} MD step = 367100 step time: 00:00:00.391879 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:23:53,620 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 139.8 5663.7 15323 -9658.9 -9658.9 18.105 18.01 8.321 1.3269e+05 2024-05-09 19:24:31,585 INFO [main.py:798]
{rank 0/64} MD step = 367200 step time: 00:00:00.363163 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:24:38,906 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 142.03 5887.6 15567 -9679.1 -9679.1 18.11 18.014 8.3238 1.3269e+05 2024-05-09 19:25:18,346 INFO [main.py:798]
{rank 0/64} MD step = 367300 step time: 00:00:00.346922 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:25:25,215 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 140.03 5645.6 15348 -9702.1 -9702.1 18.114 18.019 8.3254 1.3271e+05 2024-05-09 19:26:04,330 INFO [main.py:798]
{rank 0/64} MD step = 367400 step time: 00:00:00.370714 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:26:14,246 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 140.48 5806.6 15396 -9589.9 -9589.9 18.119 18.022 8.326 1.3276e+05 2024-05-09 19:26:53,678 INFO [main.py:798]
{rank 0/64} MD step = 367500 step time: 00:00:00.383930 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:27:01,962 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 139.05 5629.7 15240 -9610.2 -9610.2 18.125 18.026 8.3285 1.328e+05 2024-05-09 19:27:40,599 INFO [main.py:798]
{rank 0/64} MD step = 367600 step time: 00:00:00.366154 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:27:47,965 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 140.34 5683.5 15381 -9697.7 -9697.7 18.131 18.032 8.3311 1.3282e+05 2024-05-09 19:28:26,513 INFO [main.py:798]
{rank 0/64} MD step = 367700 step time: 00:00:00.378892 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:28:35,657 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 140.42 5642.3 15391 -9748.4 -9748.4 18.135 18.038 8.3335 1.3284e+05 2024-05-09 19:29:14,075 INFO [main.py:798]
{rank 0/64} MD step = 367800 step time: 00:00:00.385576 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:29:22,945 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 139.71 5600 15312 -9712.5 -9712.5 18.14 18.042 8.3346 1.3291e+05 2024-05-09 19:30:00,994 INFO [main.py:798]
{rank 0/64} MD step = 367900 step time: 00:00:00.364615 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:30:12,397 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 139.42 5659.1 15281 -9622 -9622 18.144 18.047 8.336 1.3293e+05 2024-05-09 19:30:51,504 INFO [main.py:798]
{rank 0/64} MD step = 368000 step time: 00:00:00.390707 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:31:00,020 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 139.79 5634.5 15321 -9686.3 -9686.3 18.149 18.051 8.3373 1.3299e+05 2024-05-09 19:31:38,285 INFO [main.py:798]
{rank 0/64} MD step = 368100 step time: 00:00:00.391805 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:31:47,944 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 140.93 5757.4 15446 -9688.9 -9688.9 18.155 18.055 8.3388 1.3303e+05 2024-05-09 19:32:25,450 INFO [main.py:798]
{rank 0/64} MD step = 368200 step time: 00:00:00.342999 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:32:33,625 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 137.54 5510.9 15075 -9564 -9564 18.159 18.06 8.3413 1.3309e+05 2024-05-09 19:33:12,123 INFO [main.py:798]
{rank 0/64} MD step = 368300 step time: 00:00:00.344509 Performance: 35.867 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:33:20,992 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 139.38 5667.1 15276 -9609.4 -9609.4 18.164 18.064 8.3456 1.3311e+05 2024-05-09 19:33:58,802 INFO [main.py:798]
{rank 0/64} MD step = 368400 step time: 00:00:00.364639 Performance: 35.867 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:34:05,288 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 139.62 5568.1 15303 -9734.7 -9734.7 18.17 18.071 8.3474 1.3315e+05 2024-05-09 19:34:43,922 INFO [main.py:798]
{rank 0/64} MD step = 368500 step time: 00:00:00.366229 Performance: 35.868 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:34:56,620 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 141.58 5755.9 15518 -9761.7 -9761.7 18.176 18.075 8.3485 1.3318e+05 2024-05-09 19:35:36,073 INFO [main.py:798]
{rank 0/64} MD step = 368600 step time: 00:00:00.391299 Performance: 35.867 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:35:43,245 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 140.76 5736.3 15427 -9691.2 -9691.2 18.181 18.081 8.3498 1.3321e+05 2024-05-09 19:36:22,714 INFO [main.py:798]
{rank 0/64} MD step = 368700 step time: 00:00:00.375249 Performance: 35.867 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:36:35,212 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 140.05 5748.2 15350 -9601.7 -9601.7 18.185 18.085 8.3525 1.3324e+05 2024-05-09 19:37:13,886 INFO [main.py:798]
{rank 0/64} MD step = 368800 step time: 00:00:00.364001 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:37:22,046 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 138.97 5516 15231 -9715.2 -9715.2 18.19 18.091 8.354 1.3327e+05 2024-05-09 19:37:59,870 INFO [main.py:798]
{rank 0/64} MD step = 368900 step time: 00:00:00.368565 Performance: 35.867 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:38:07,091 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 140.26 5673.6 15373 -9699.2 -9699.2 18.197 18.096 8.3566 1.3332e+05 2024-05-09 19:38:47,060 INFO [main.py:798]
{rank 0/64} MD step = 369000 step time: 00:00:00.355907 Performance: 35.867 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:38:53,260 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 140.34 5670.6 15382 -9711 -9711 18.202 18.101 8.3577 1.3333e+05 2024-05-09 19:39:32,251 INFO [main.py:798]
{rank 0/64} MD step = 369100 step time: 00:00:00.365053 Performance: 35.868 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:39:40,042 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 138.3 5583.2 15158 -9574.5 -9574.5 18.208 18.106 8.3622 1.3338e+05 2024-05-09 19:40:18,164 INFO [main.py:798]
{rank 0/64} MD step = 369200 step time: 00:00:00.405960 Performance: 35.868 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:40:24,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369200 73840 139.76 5742.3 15318 -9575.3 -9575.3 18.214 18.111 8.3628 1.3341e+05 2024-05-09 19:41:03,074 INFO [main.py:798]
{rank 0/64} MD step = 369300 step time: 00:00:00.403638 Performance: 35.869 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:41:14,842 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 139.95 5765.5 15339 -9573.3 -9573.3 18.217 18.118 8.3626 1.3345e+05 2024-05-09 19:41:53,547 INFO [main.py:798]
{rank 0/64} MD step = 369400 step time: 00:00:00.385466 Performance: 35.868 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:42:03,254 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 140.91 5678.6 15444 -9765.8 -9765.8 18.223 18.124 8.3655 1.3345e+05 2024-05-09 19:42:41,739 INFO [main.py:798]
{rank 0/64} MD step = 369500 step time: 00:00:00.407084 Performance: 35.868 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:42:49,604 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 136.25 5253.7 14933 -9679.6 -9679.6 18.227 18.129 8.3688 1.3352e+05 2024-05-09 19:43:28,131 INFO [main.py:798]
{rank 0/64} MD step = 369600 step time: 00:00:00.399009 Performance: 35.869 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:43:35,442 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 139.57 5576.2 15297 -9720.5 -9720.5 18.232 18.135 8.3723 1.3352e+05 2024-05-09 19:44:13,417 INFO [main.py:798]
{rank 0/64} MD step = 369700 step time: 00:00:00.373721 Performance: 35.869 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:44:22,372 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369700 73940 138.54 5501.2 15184 -9683.2 -9683.2 18.235 18.14 8.3745 1.3358e+05 2024-05-09 19:45:02,613 INFO [main.py:798]
{rank 0/64} MD step = 369800 step time: 00:00:00.405102 Performance: 35.869 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:45:13,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369800 73960 140.97 5823.2 15451 -9627.5 -9627.5 18.239 18.146 8.3758 1.3363e+05 2024-05-09 19:45:52,416 INFO [main.py:798]
{rank 0/64} MD step = 369900 step time: 00:00:00.358622 Performance: 35.869 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:46:05,455 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 139.73 5666.3 15314 -9647.8 -9647.8 18.244 18.152 8.3775 1.3365e+05 2024-05-09 19:46:42,143 INFO [main.py:798]
{rank 0/64} MD step = 370000 step time: 00:00:00.354580 Performance: 35.868 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:46:52,364 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 139.35 5578 15273 -9694.9 -9694.9 18.249 18.156 8.3793 1.3368e+05 2024-05-09 19:47:28,736 INFO [main.py:798]
{rank 0/64} MD step = 370100 step time: 00:00:00.347507 Performance: 35.869 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:47:40,020 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 139.53 5538.5 15292 -9753.7 -9753.7 18.253 18.162 8.3804 1.3374e+05 2024-05-09 19:48:18,770 INFO [main.py:798]
{rank 0/64} MD step = 370200 step time: 00:00:00.369502 Performance: 35.868 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:48:26,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370200 74040 140.3 5698 15377 -9678.8 -9678.8 18.256 18.165 8.3827 1.3376e+05 2024-05-09 19:49:03,809 INFO [main.py:798]
{rank 0/64} MD step = 370300 step time: 00:00:00.371896 Performance: 35.869 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:49:11,487 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 140.01 5638.7 15345 -9706.2 -9706.2 18.261 18.169 8.3871 1.3384e+05 2024-05-09 19:49:50,853 INFO [main.py:798]
{rank 0/64} MD step = 370400 step time: 00:00:00.347467 Performance: 35.869 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:49:58,219 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 140.36 5610.9 15384 -9772.7 -9772.7 18.265 18.175 8.3892 1.3383e+05 2024-05-09 19:50:37,673 INFO [main.py:798]
{rank 0/64} MD step = 370500 step time: 00:00:00.363522 Performance: 35.870 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:50:44,748 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 141.7 5851.7 15531 -9678.9 -9678.9 18.27 18.179 8.3919 1.3386e+05 2024-05-09 19:51:24,480 INFO [main.py:798]
{rank 0/64} MD step = 370600 step time: 00:00:00.396606 Performance: 35.870 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:51:32,284 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 138.44 5547.2 15173 -9626 -9626 18.274 18.185 8.3943 1.339e+05 2024-05-09 19:52:10,150 INFO [main.py:798]
{rank 0/64} MD step = 370700 step time: 00:00:00.395068 Performance: 35.870 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:52:18,968 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 140.16 5776.7 15362 -9584.9 -9584.9 18.278 18.188 8.3965 1.3396e+05 2024-05-09 19:52:57,474 INFO [main.py:798]
{rank 0/64} MD step = 370800 step time: 00:00:00.394294 Performance: 35.870 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:53:06,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370800 74160 138.83 5591.5 15216 -9624.2 -9624.2 18.285 18.194 8.3981 1.3399e+05 2024-05-09 19:53:43,011 INFO [main.py:798]
{rank 0/64} MD step = 370900 step time: 00:00:00.387895 Performance: 35.871 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:53:52,115 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 139.74 5738 15316 -9577.7 -9577.7 18.289 18.2 8.4018 1.3405e+05 2024-05-09 19:54:30,160 INFO [main.py:798]
{rank 0/64} MD step = 371000 step time: 00:00:00.435889 Performance: 35.871 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:54:35,584 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 140.94 5700.9 15447 -9746.1 -9746.1 18.295 18.206 8.4051 1.3406e+05 2024-05-09 19:55:15,734 INFO [main.py:798]
{rank 0/64} MD step = 371100 step time: 00:00:00.379811 Performance: 35.872 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:55:23,379 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 141.27 5755.7 15484 -9728.1 -9728.1 18.3 18.212 8.4071 1.3412e+05 2024-05-09 19:56:02,897 INFO [main.py:798]
{rank 0/64} MD step = 371200 step time: 00:00:00.393876 Performance: 35.872 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:56:09,967 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 138.23 5420 15151 -9730.7 -9730.7 18.303 18.217 8.4106 1.3416e+05 2024-05-09 19:56:46,117 INFO [main.py:798]
{rank 0/64} MD step = 371300 step time: 00:00:00.385949 Performance: 35.873 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:56:58,514 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 139 5410.1 15234 -9824.3 -9824.3 18.307 18.221 8.415 1.3418e+05 2024-05-09 19:57:36,873 INFO [main.py:798]
{rank 0/64} MD step = 371400 step time: 00:00:00.409058 Performance: 35.872 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:57:43,804 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 141.36 5755 15493 -9737.8 -9737.8 18.313 18.226 8.4171 1.3424e+05 2024-05-09 19:58:21,061 INFO [main.py:798]
{rank 0/64} MD step = 371500 step time: 00:00:00.382806 Performance: 35.873 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:58:27,762 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 136.76 5305.7 14989 -9683.7 -9683.7 18.316 18.232 8.4192 1.3424e+05 2024-05-09 19:59:05,780 INFO [main.py:798]
{rank 0/64} MD step = 371600 step time: 00:00:00.396990 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 19:59:11,530 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 139.51 5596.8 15290 -9693.4 -9693.4 18.322 18.237 8.4206 1.3431e+05 2024-05-09 19:59:51,742 INFO [main.py:798]
{rank 0/64} MD step = 371700 step time: 00:00:00.365486 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:00:00,641 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 142.31 5968.6 15598 -9629 -9629 18.326 18.24 8.421 1.3432e+05 2024-05-09 20:00:39,364 INFO [main.py:798]
{rank 0/64} MD step = 371800 step time: 00:00:00.362517 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:00:46,615 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 138.65 5624.6 15196 -9571.3 -9571.3 18.331 18.245 8.4221 1.3436e+05 2024-05-09 20:01:25,992 INFO [main.py:798]
{rank 0/64} MD step = 371900 step time: 00:00:00.394097 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:01:31,182 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 139.48 5704.8 15287 -9582.6 -9582.6 18.335 18.251 8.424 1.344e+05 2024-05-09 20:02:11,673 INFO [main.py:798]
{rank 0/64} MD step = 372000 step time: 00:00:00.351019 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:02:17,672 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372000 74400 141.27 5854.3 15483 -9628.6 -9628.6 18.341 18.255 8.4277 1.3443e+05 2024-05-09 20:02:55,992 INFO [main.py:798]
{rank 0/64} MD step = 372100 step time: 00:00:00.358290 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:03:04,146 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 140.31 5714 15379 -9664.6 -9664.6 18.347 18.26 8.4276 1.345e+05 2024-05-09 20:03:43,234 INFO [main.py:798]
{rank 0/64} MD step = 372200 step time: 00:00:00.339092 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:03:50,768 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 140.01 5641.4 15345 -9703.9 -9703.9 18.352 18.264 8.4305 1.3452e+05 2024-05-09 20:04:27,382 INFO [main.py:798]
{rank 0/64} MD step = 372300 step time: 00:00:00.351676 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:04:38,686 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 139.38 5643.1 15276 -9633.2 -9633.2 18.358 18.268 8.4322 1.3455e+05 2024-05-09 20:05:17,853 INFO [main.py:798]
{rank 0/64} MD step = 372400 step time: 00:00:00.370136 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:05:22,336 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 139.23 5524.7 15260 -9735.1 -9735.1 18.363 18.275 8.4346 1.3455e+05 2024-05-09 20:06:02,816 INFO [main.py:798]
{rank 0/64} MD step = 372500 step time: 00:00:00.358265 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:06:11,010 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 139.05 5568.4 15240 -9672 -9672 18.368 18.28 8.4377 1.346e+05 2024-05-09 20:06:49,892 INFO [main.py:798]
{rank 0/64} MD step = 372600 step time: 00:00:00.382521 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:06:57,558 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 139.83 5568 15325 -9757.3 -9757.3 18.375 18.284 8.4393 1.3463e+05 2024-05-09 20:07:36,916 INFO [main.py:798]
{rank 0/64} MD step = 372700 step time: 00:00:00.375175 Performance: 35.878 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:07:47,914 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 138.61 5425.2 15192 -9767.1 -9767.1 18.381 18.288 8.4436 1.3467e+05 2024-05-09 20:08:25,822 INFO [main.py:798]
{rank 0/64} MD step = 372800 step time: 00:00:00.357632 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:08:33,973 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 140.02 5655.1 15347 -9691.9 -9691.9 18.384 18.293 8.4459 1.3473e+05 2024-05-09 20:09:11,161 INFO [main.py:798]
{rank 0/64} MD step = 372900 step time: 00:00:00.339807 Performance: 35.878 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:09:33,487 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372900 74580 138.62 5515 15193 -9677.7 -9677.7 18.388 18.298 8.4477 1.3474e+05 2024-05-09 20:10:14,373 INFO [main.py:798]
{rank 0/64} MD step = 373000 step time: 00:00:00.350100 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:10:23,827 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373000 74600 142.1 5892.3 15574 -9682.1 -9682.1 18.393 18.303 8.4509 1.348e+05 2024-05-09 20:11:03,693 INFO [main.py:798]
{rank 0/64} MD step = 373100 step time: 00:00:00.380148 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:11:13,264 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 140.14 5684.5 15359 -9674.6 -9674.6 18.395 18.307 8.4533 1.3481e+05 2024-05-09 20:11:50,217 INFO [main.py:798]
{rank 0/64} MD step = 373200 step time: 00:00:00.396207 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:11:58,265 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 140.76 5714.9 15427 -9712.3 -9712.3 18.4 18.312 8.4543 1.3485e+05 2024-05-09 20:12:36,322 INFO [main.py:798]
{rank 0/64} MD step = 373300 step time: 00:00:00.387443 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:12:42,297 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 138.08 5203 15134 -9931 -9931 18.404 18.319 8.4572 1.3487e+05 2024-05-09 20:13:24,956 INFO [main.py:798]
{rank 0/64} MD step = 373400 step time: 00:00:00.394887 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:13:36,176 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 137.72 5443.3 15094 -9651.1 -9651.1 18.407 18.323 8.46 1.3491e+05 2024-05-09 20:14:13,214 INFO [main.py:798]
{rank 0/64} MD step = 373500 step time: 00:00:00.395771 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:14:20,311 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 140.8 5824.2 15432 -9607.7 -9607.7 18.412 18.327 8.4634 1.3495e+05 2024-05-09 20:15:00,318 INFO [main.py:798]
{rank 0/64} MD step = 373600 step time: 00:00:00.367582 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:15:06,493 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 138.19 5418.3 15146 -9727.7 -9727.7 18.416 18.333 8.4656 1.3494e+05 2024-05-09 20:15:45,936 INFO [main.py:798]
{rank 0/64} MD step = 373700 step time: 00:00:00.357556 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:15:52,929 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 140.25 5692.5 15371 -9678.9 -9678.9 18.421 18.338 8.4669 1.3498e+05 2024-05-09 20:16:32,209 INFO [main.py:798]
{rank 0/64} MD step = 373800 step time: 00:00:00.381859 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:16:39,388 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 142.73 5926.4 15643 -9716.8 -9716.8 18.426 18.342 8.469 1.3501e+05 2024-05-09 20:17:16,885 INFO [main.py:798]
{rank 0/64} MD step = 373900 step time: 00:00:00.402282 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:17:23,534 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 139.08 5413.6 15243 -9829.9 -9829.9 18.431 18.346 8.4707 1.3504e+05 2024-05-09 20:18:01,537 INFO [main.py:798]
{rank 0/64} MD step = 374000 step time: 00:00:00.363836 Performance: 35.878 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:18:26,779 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 139.9 5589.3 15333 -9743.9 -9743.9 18.435 18.353 8.4718 1.3509e+05 2024-05-09 20:19:04,698 INFO [main.py:798]
{rank 0/64} MD step = 374100 step time: 00:00:00.413586 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:19:14,884 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 139.53 5563.2 15293 -9730 -9730 18.444 18.357 8.4741 1.3513e+05 2024-05-09 20:19:57,019 INFO [main.py:798]
{rank 0/64} MD step = 374200 step time: 00:00:00.396591 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:20:06,435 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 138.49 5507.2 15179 -9671.8 -9671.8 18.449 18.361 8.4758 1.3518e+05 2024-05-09 20:20:46,481 INFO [main.py:798]
{rank 0/64} MD step = 374300 step time: 00:00:00.460609 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:20:54,681 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 140.78 5695.6 15430 -9734.3 -9734.3 18.455 18.366 8.4787 1.3524e+05 2024-05-09 20:21:33,053 INFO [main.py:798]
{rank 0/64} MD step = 374400 step time: 00:00:00.372856 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:21:39,908 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 140.27 5591.9 15373 -9781.4 -9781.4 18.459 18.372 8.4822 1.3526e+05 2024-05-09 20:22:17,324 INFO [main.py:798]
{rank 0/64} MD step = 374500 step time: 00:00:00.371440 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:22:24,236 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 140.78 5691.7 15430 -9738.3 -9738.3 18.464 18.377 8.4853 1.3527e+05 2024-05-09 20:23:03,783 INFO [main.py:798]
{rank 0/64} MD step = 374600 step time: 00:00:00.383278 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:23:10,524 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 141.53 5867.5 15511 -9643.9 -9643.9 18.47 18.382 8.487 1.353e+05 2024-05-09 20:23:50,143 INFO [main.py:798]
{rank 0/64} MD step = 374700 step time: 00:00:00.388655 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:24:00,695 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 138.89 5517.7 15223 -9704.9 -9704.9 18.473 18.388 8.4905 1.3536e+05 2024-05-09 20:24:36,728 INFO [main.py:798]
{rank 0/64} MD step = 374800 step time: 00:00:00.379262 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:24:52,826 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 139.8 5560.7 15322 -9761.6 -9761.6 18.477 18.393 8.4934 1.3538e+05 2024-05-09 20:25:34,751 INFO [main.py:798]
{rank 0/64} MD step = 374900 step time: 00:00:00.401420 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:25:42,608 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 139.44 5634 15282 -9648.5 -9648.5 18.483 18.399 8.4944 1.3543e+05 2024-05-09 20:26:20,968 INFO [main.py:798]
{rank 0/64} MD step = 375000 step time: 00:00:00.396150 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:26:27,929 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 137.43 5333.3 15062 -9729.1 -9729.1 18.489 18.404 8.4953 1.3547e+05 2024-05-09 20:27:08,221 INFO [main.py:798]
{rank 0/64} MD step = 375100 step time: 00:00:00.389448 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:27:17,865 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 141.57 5707.7 15516 -9808.3 -9808.3 18.494 18.407 8.4966 1.3546e+05 2024-05-09 20:27:55,485 INFO [main.py:798]
{rank 0/64} MD step = 375200 step time: 00:00:00.352950 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:28:07,341 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 140.51 5866.9 15400 -9533.4 -9533.4 18.499 18.413 8.4987 1.3549e+05 2024-05-09 20:28:44,933 INFO [main.py:798]
{rank 0/64} MD step = 375300 step time: 00:00:00.371652 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:29:03,167 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 139.54 5611.6 15293 -9681.8 -9681.8 18.502 18.418 8.4993 1.3553e+05 2024-05-09 20:29:38,736 INFO [main.py:798]
{rank 0/64} MD step = 375400 step time: 00:00:00.354544 Performance: 35.873 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:29:48,422 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 142.54 5940.7 15622 -9681.7 -9681.7 18.507 18.422 8.5024 1.3557e+05 2024-05-09 20:30:27,300 INFO [main.py:798]
{rank 0/64} MD step = 375500 step time: 00:00:00.426117 Performance: 35.873 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:30:36,124 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 136.86 5361.3 15000 -9638.9 -9638.9 18.512 18.425 8.5042 1.3561e+05 2024-05-09 20:31:14,483 INFO [main.py:798]
{rank 0/64} MD step = 375600 step time: 00:00:00.418603 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:31:25,124 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 141.09 5796.9 15463 -9666.5 -9666.5 18.515 18.43 8.5055 1.3566e+05 2024-05-09 20:32:02,812 INFO [main.py:798]
{rank 0/64} MD step = 375700 step time: 00:00:00.407073 Performance: 35.873 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:32:11,283 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 140.24 5675 15371 -9695.6 -9695.6 18.519 18.435 8.5077 1.3569e+05 2024-05-09 20:32:49,498 INFO [main.py:798]
{rank 0/64} MD step = 375800 step time: 00:00:00.383772 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:32:55,472 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 140.32 5657.5 15379 -9721.3 -9721.3 18.524 18.44 8.5094 1.3571e+05 2024-05-09 20:33:35,112 INFO [main.py:798]
{rank 0/64} MD step = 375900 step time: 00:00:00.381523 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:33:47,453 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 138.97 5657.9 15231 -9573.5 -9573.5 18.527 18.445 8.511 1.3577e+05 2024-05-09 20:34:26,202 INFO [main.py:798]
{rank 0/64} MD step = 376000 step time: 00:00:00.361874 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:34:35,542 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 138.15 5556.3 15141 -9584.7 -9584.7 18.531 18.45 8.5132 1.3575e+05 2024-05-09 20:35:16,925 INFO [main.py:798]
{rank 0/64} MD step = 376100 step time: 00:00:00.362795 Performance: 35.873 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:35:26,247 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 141.33 5912.6 15490 -9577.5 -9577.5 18.534 18.456 8.5156 1.3581e+05 2024-05-09 20:36:05,217 INFO [main.py:798]
{rank 0/64} MD step = 376200 step time: 00:00:00.338645 Performance: 35.873 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:36:11,071 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 141.67 5811.9 15527 -9714.8 -9714.8 18.538 18.459 8.5185 1.3585e+05 2024-05-09 20:36:48,879 INFO [main.py:798]
{rank 0/64} MD step = 376300 step time: 00:00:00.401688 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:36:56,169 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 141.62 5797.7 15522 -9724.3 -9724.3 18.545 18.464 8.5197 1.359e+05 2024-05-09 20:37:34,357 INFO [main.py:798]
{rank 0/64} MD step = 376400 step time: 00:00:00.392864 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:37:45,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376400 75280 138.94 5579 15228 -9648.8 -9648.8 18.55 18.47 8.5209 1.3589e+05 2024-05-09 20:38:24,092 INFO [main.py:798]
{rank 0/64} MD step = 376500 step time: 00:00:00.364672 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:38:31,537 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 139.24 5592.9 15261 -9667.9 -9667.9 18.553 18.476 8.5207 1.3596e+05 2024-05-09 20:39:08,083 INFO [main.py:798]
{rank 0/64} MD step = 376600 step time: 00:00:00.368305 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:39:15,023 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 139.83 5645.4 15326 -9680.5 -9680.5 18.558 18.48 8.5236 1.3598e+05 2024-05-09 20:39:54,322 INFO [main.py:798]
{rank 0/64} MD step = 376700 step time: 00:00:00.361681 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:40:04,256 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 139.73 5524.9 15315 -9789.9 -9789.9 18.565 18.485 8.5264 1.3605e+05 2024-05-09 20:40:42,067 INFO [main.py:798]
{rank 0/64} MD step = 376800 step time: 00:00:00.350820 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:40:49,277 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 140.82 5817.7 15434 -9616.4 -9616.4 18.571 18.489 8.5282 1.3609e+05 2024-05-09 20:41:27,911 INFO [main.py:798]
{rank 0/64} MD step = 376900 step time: 00:00:00.369053 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:41:35,854 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 138.54 5604.5 15184 -9579.2 -9579.2 18.578 18.497 8.5316 1.361e+05 2024-05-09 20:42:16,913 INFO [main.py:798]
{rank 0/64} MD step = 377000 step time: 00:00:00.380389 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:42:24,816 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 141.03 5770.9 15457 -9686.6 -9686.6 18.582 18.502 8.5328 1.3615e+05 2024-05-09 20:43:03,866 INFO [main.py:798]
{rank 0/64} MD step = 377100 step time: 00:00:00.388317 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:43:10,594 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 141.01 5818.5 15455 -9636.4 -9636.4 18.586 18.508 8.5351 1.3615e+05 2024-05-09 20:43:49,101 INFO [main.py:798]
{rank 0/64} MD step = 377200 step time: 00:00:00.363031 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:43:56,115 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 142.91 5919.8 15663 -9743.5 -9743.5 18.592 18.513 8.5361 1.3617e+05 2024-05-09 20:44:35,942 INFO [main.py:798]
{rank 0/64} MD step = 377300 step time: 00:00:00.389360 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:44:42,708 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 138.05 5581.1 15131 -9549.5 -9549.5 18.597 18.519 8.5382 1.3626e+05 2024-05-09 20:45:21,376 INFO [main.py:798]
{rank 0/64} MD step = 377400 step time: 00:00:00.383672 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:45:27,698 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 138.96 5685.7 15231 -9545 -9545 18.601 18.523 8.5384 1.3631e+05 2024-05-09 20:46:06,548 INFO [main.py:798]
{rank 0/64} MD step = 377500 step time: 00:00:00.384000 Performance: 35.878 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:46:12,086 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 137.32 5398.4 15050 -9651.9 -9651.9 18.608 18.526 8.5413 1.3634e+05 2024-05-09 20:46:51,089 INFO [main.py:798]
{rank 0/64} MD step = 377600 step time: 00:00:00.366165 Performance: 35.879 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:47:07,968 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 139.02 5530.3 15237 -9706.8 -9706.8 18.613 18.533 8.5456 1.3635e+05 2024-05-09 20:47:46,096 INFO [main.py:798]
{rank 0/64} MD step = 377700 step time: 00:00:00.385819 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:47:57,190 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 138.44 5489.5 15173 -9684 -9684 18.616 18.539 8.5469 1.3637e+05 2024-05-09 20:48:33,699 INFO [main.py:798]
{rank 0/64} MD step = 377800 step time: 00:00:00.386277 Performance: 35.878 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:48:44,799 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 139.04 5500.6 15239 -9738.1 -9738.1 18.621 18.544 8.5497 1.3642e+05 2024-05-09 20:49:22,709 INFO [main.py:798]
{rank 0/64} MD step = 377900 step time: 00:00:00.382637 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:49:37,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377900 75580 140.65 5637 15415 -9778.1 -9778.1 18.628 18.547 8.552 1.3648e+05 2024-05-09 20:50:18,535 INFO [main.py:798]
{rank 0/64} MD step = 378000 step time: 00:00:00.364725 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:50:26,051 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 140.07 5775.7 15352 -9575.9 -9575.9 18.636 18.553 8.5543 1.3651e+05 2024-05-09 20:51:07,162 INFO [main.py:798]
{rank 0/64} MD step = 378100 step time: 00:00:00.382862 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:51:24,044 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 139.12 5507.1 15247 -9740.1 -9740.1 18.641 18.558 8.5576 1.3656e+05 2024-05-09 20:52:02,274 INFO [main.py:798]
{rank 0/64} MD step = 378200 step time: 00:00:00.381766 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:52:12,536 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 140.9 5707 15443 -9735.6 -9735.6 18.646 18.563 8.5599 1.3655e+05 2024-05-09 20:52:50,652 INFO [main.py:798]
{rank 0/64} MD step = 378300 step time: 00:00:00.422605 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:52:57,380 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 140.48 5744.6 15396 -9651.9 -9651.9 18.651 18.567 8.5621 1.3662e+05 2024-05-09 20:53:40,248 INFO [main.py:798]
{rank 0/64} MD step = 378400 step time: 00:00:00.427071 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:53:52,417 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 139.85 5693.7 15328 -9634.1 -9634.1 18.657 18.572 8.5651 1.3665e+05 2024-05-09 20:54:30,814 INFO [main.py:798]
{rank 0/64} MD step = 378500 step time: 00:00:00.371422 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:54:38,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378500 75700 138.47 5504.5 15176 -9671.7 -9671.7 18.661 18.577 8.5679 1.3668e+05 2024-05-09 20:55:16,399 INFO [main.py:798]
{rank 0/64} MD step = 378600 step time: 00:00:00.373999 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:55:25,705 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 141.1 5680.5 15465 -9784.1 -9784.1 18.668 18.58 8.5702 1.3672e+05 2024-05-09 20:56:05,985 INFO [main.py:798]
{rank 0/64} MD step = 378700 step time: 00:00:00.381907 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:56:12,515 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 140.31 5754.8 15379 -9623.9 -9623.9 18.673 18.586 8.5717 1.3678e+05 2024-05-09 20:56:49,757 INFO [main.py:798]
{rank 0/64} MD step = 378800 step time: 00:00:00.403791 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:56:58,248 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378800 75760 141.27 5910 15483 -9572.9 -9572.9 18.679 18.591 8.5763 1.368e+05 2024-05-09 20:57:35,827 INFO [main.py:798]
{rank 0/64} MD step = 378900 step time: 00:00:00.397304 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:57:44,404 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 139.37 5740.5 15276 -9535.1 -9535.1 18.685 18.597 8.5788 1.3683e+05 2024-05-09 20:58:23,568 INFO [main.py:798]
{rank 0/64} MD step = 379000 step time: 00:00:00.400332 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:58:30,981 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 138.82 5508.6 15215 -9706.2 -9706.2 18.691 18.601 8.5793 1.3688e+05 2024-05-09 20:59:09,020 INFO [main.py:798]
{rank 0/64} MD step = 379100 step time: 00:00:00.384667 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 20:59:18,553 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 140.07 5669 15352 -9683.3 -9683.3 18.697 18.605 8.5817 1.3691e+05 2024-05-09 20:59:57,420 INFO [main.py:798]
{rank 0/64} MD step = 379200 step time: 00:00:00.418548 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:00:11,953 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 139.47 5608.3 15286 -9678 -9678 18.702 18.609 8.5839 1.3693e+05 2024-05-09 21:00:48,293 INFO [main.py:798]
{rank 0/64} MD step = 379300 step time: 00:00:00.382299 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:00:57,905 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 139.76 5677.4 15318 -9640.5 -9640.5 18.706 18.615 8.5857 1.3694e+05 2024-05-09 21:01:36,331 INFO [main.py:798]
{rank 0/64} MD step = 379400 step time: 00:00:00.403159 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:01:44,012 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 139.01 5482.2 15235 -9752.9 -9752.9 18.709 18.617 8.5865 1.3699e+05 2024-05-09 21:02:22,474 INFO [main.py:798]
{rank 0/64} MD step = 379500 step time: 00:00:00.388694 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:02:31,503 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 138.97 5460.8 15231 -9770.1 -9770.1 18.714 18.622 8.5872 1.37e+05 2024-05-09 21:03:08,994 INFO [main.py:798]
{rank 0/64} MD step = 379600 step time: 00:00:00.401509 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:03:16,748 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 138.34 5411.3 15162 -9750.6 -9750.6 18.72 18.626 8.5889 1.3706e+05 2024-05-09 21:03:54,861 INFO [main.py:798]
{rank 0/64} MD step = 379700 step time: 00:00:00.382606 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:04:04,956 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 138.83 5547.3 15216 -9668.4 -9668.4 18.725 18.63 8.5907 1.3709e+05 2024-05-09 21:04:43,041 INFO [main.py:798]
{rank 0/64} MD step = 379800 step time: 00:00:00.399947 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:04:52,635 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 140.33 5708.5 15380 -9671.6 -9671.6 18.73 18.637 8.5932 1.3711e+05 2024-05-09 21:05:32,349 INFO [main.py:798]
{rank 0/64} MD step = 379900 step time: 00:00:00.436163 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:05:42,767 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 140.86 5708.2 15438 -9730.2 -9730.2 18.735 18.642 8.5949 1.3716e+05 2024-05-09 21:06:18,956 INFO [main.py:798]
{rank 0/64} MD step = 380000 step time: 00:00:00.373213 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:06:30,819 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 141.74 5765.9 15535 -9768.9 -9768.9 18.74 18.648 8.5975 1.3721e+05 2024-05-09 21:07:09,440 INFO [main.py:798]
{rank 0/64} MD step = 380100 step time: 00:00:00.365775 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:07:16,540 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 140.19 5650.5 15365 -9714.4 -9714.4 18.745 18.652 8.6003 1.3724e+05 2024-05-09 21:07:56,094 INFO [main.py:798]
{rank 0/64} MD step = 380200 step time: 00:00:00.334813 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:08:02,746 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 140.46 5681.9 15394 -9712.5 -9712.5 18.75 18.659 8.6048 1.3728e+05 2024-05-09 21:08:42,572 INFO [main.py:798]
{rank 0/64} MD step = 380300 step time: 00:00:00.381956 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:08:50,034 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 138.67 5517.5 15198 -9680.9 -9680.9 18.754 18.665 8.6078 1.3732e+05 2024-05-09 21:09:27,905 INFO [main.py:798]
{rank 0/64} MD step = 380400 step time: 00:00:00.405742 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:09:33,929 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 141.68 5757.5 15528 -9770.7 -9770.7 18.761 18.668 8.6096 1.3734e+05 2024-05-09 21:10:13,427 INFO [main.py:798]
{rank 0/64} MD step = 380500 step time: 00:00:00.358897 Performance: 35.878 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:10:20,637 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 139.33 5550.1 15271 -9720.8 -9720.8 18.767 18.675 8.6129 1.3739e+05 2024-05-09 21:10:57,706 INFO [main.py:798]
{rank 0/64} MD step = 380600 step time: 00:00:00.334006 Performance: 35.878 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:11:05,905 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 139.7 5609.8 15311 -9701.2 -9701.2 18.773 18.68 8.6164 1.3744e+05 2024-05-09 21:11:44,348 INFO [main.py:798]
{rank 0/64} MD step = 380700 step time: 00:00:00.335806 Performance: 35.879 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:11:50,773 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 140.51 5816.7 15400 -9583 -9583 18.779 18.683 8.6202 1.3747e+05 2024-05-09 21:12:28,771 INFO [main.py:798]
{rank 0/64} MD step = 380800 step time: 00:00:00.360722 Performance: 35.879 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:12:41,250 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 139.88 5699.4 15331 -9631.8 -9631.8 18.783 18.688 8.622 1.3748e+05 2024-05-09 21:13:19,282 INFO [main.py:798]
{rank 0/64} MD step = 380900 step time: 00:00:00.361709 Performance: 35.879 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:13:28,591 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 140.73 5844.6 15424 -9579.4 -9579.4 18.788 18.694 8.6277 1.3754e+05 2024-05-09 21:14:07,219 INFO [main.py:798]
{rank 0/64} MD step = 381000 step time: 00:00:00.359780 Performance: 35.879 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:14:16,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381000 76200 142.98 5945 15671 -9725.8 -9725.8 18.792 18.7 8.6283 1.3757e+05 2024-05-09 21:14:54,191 INFO [main.py:798]
{rank 0/64} MD step = 381100 step time: 00:00:00.378652 Performance: 35.879 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:15:02,662 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 138.22 5510.1 15149 -9638.9 -9638.9 18.798 18.707 8.6306 1.3759e+05 2024-05-09 21:15:41,026 INFO [main.py:798]
{rank 0/64} MD step = 381200 step time: 00:00:00.389633 Performance: 35.880 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:15:50,249 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 141.47 5830.2 15506 -9675.3 -9675.3 18.801 18.714 8.6324 1.3762e+05 2024-05-09 21:16:28,697 INFO [main.py:798]
{rank 0/64} MD step = 381300 step time: 00:00:00.363319 Performance: 35.880 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:16:37,853 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 137.65 5321.1 15087 -9765.4 -9765.4 18.807 18.72 8.6341 1.3766e+05 2024-05-09 21:17:15,092 INFO [main.py:798]
{rank 0/64} MD step = 381400 step time: 00:00:00.388940 Performance: 35.880 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:17:25,435 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 140.92 5776.1 15445 -9669.4 -9669.4 18.811 18.724 8.6363 1.3768e+05 2024-05-09 21:18:02,990 INFO [main.py:798]
{rank 0/64} MD step = 381500 step time: 00:00:00.367421 Performance: 35.880 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:18:09,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381500 76300 137.97 5320.5 15122 -9801.4 -9801.4 18.817 18.731 8.6388 1.3772e+05 2024-05-09 21:18:48,104 INFO [main.py:798]
{rank 0/64} MD step = 381600 step time: 00:00:00.386807 Performance: 35.881 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:19:01,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381600 76320 138.77 5435.7 15209 -9773.6 -9773.6 18.821 18.736 8.6405 1.3777e+05 2024-05-09 21:19:40,330 INFO [main.py:798]
{rank 0/64} MD step = 381700 step time: 00:00:00.390312 Performance: 35.880 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:19:48,586 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 141.2 5671.9 15475 -9803.3 -9803.3 18.827 18.741 8.6423 1.378e+05 2024-05-09 21:20:25,960 INFO [main.py:798]
{rank 0/64} MD step = 381800 step time: 00:00:00.374361 Performance: 35.880 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:20:31,612 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 139.27 5583.9 15264 -9680.2 -9680.2 18.831 18.745 8.645 1.3784e+05 2024-05-09 21:21:13,108 INFO [main.py:798]
{rank 0/64} MD step = 381900 step time: 00:00:00.387011 Performance: 35.881 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:21:20,074 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 140.04 5537.6 15348 -9810.6 -9810.6 18.835 18.749 8.6472 1.3787e+05 2024-05-09 21:21:57,241 INFO [main.py:798]
{rank 0/64} MD step = 382000 step time: 00:00:00.334523 Performance: 35.881 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:22:05,492 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 141.84 5841.6 15546 -9704.3 -9704.3 18.841 18.754 8.6516 1.3792e+05 2024-05-09 21:22:42,849 INFO [main.py:798]
{rank 0/64} MD step = 382100 step time: 00:00:00.362658 Performance: 35.882 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 21:22:50,813 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 139.6 5602.5 15300 -9697.6 -9697.6 18.845 18.759 8.6542 1.3793e+05 2024-05-09 21:23:29,358 INFO [main.py:798]
{rank 0/64} MD step = 382200 step time: 00:00:00.386299 Performance: 35.882 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:23:36,037 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 140.25 5713.6 15372 -9657.9 -9657.9 18.851 18.763 8.6546 1.3798e+05 2024-05-09 21:24:17,470 INFO [main.py:798]
{rank 0/64} MD step = 382300 step time: 00:00:00.366551 Performance: 35.882 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:24:25,595 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 141.49 5754.2 15508 -9753.6 -9753.6 18.857 18.769 8.6561 1.3801e+05 2024-05-09 21:25:03,823 INFO [main.py:798]
{rank 0/64} MD step = 382400 step time: 00:00:00.380332 Performance: 35.883 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:25:11,140 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 139.59 5533.2 15300 -9766.6 -9766.6 18.862 18.774 8.6595 1.3803e+05 2024-05-09 21:25:50,260 INFO [main.py:798]
{rank 0/64} MD step = 382500 step time: 00:00:00.384850 Performance: 35.883 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:25:57,708 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 139.33 5584.2 15271 -9686.3 -9686.3 18.866 18.78 8.66 1.3806e+05 2024-05-09 21:26:35,678 INFO [main.py:798]
{rank 0/64} MD step = 382600 step time: 00:00:00.374144 Performance: 35.883 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:26:42,993 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382600 76520 141.2 5830.4 15476 -9645.3 -9645.3 18.87 18.787 8.6626 1.3809e+05 2024-05-09 21:27:21,946 INFO [main.py:798]
{rank 0/64} MD step = 382700 step time: 00:00:00.365106 Performance: 35.884 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:27:29,374 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 141.12 5754.1 15466 -9712.3 -9712.3 18.876 18.791 8.6656 1.3811e+05 2024-05-09 21:28:06,710 INFO [main.py:798]
{rank 0/64} MD step = 382800 step time: 00:00:00.400263 Performance: 35.884 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:28:12,868 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 139.07 5495.1 15242 -9747.1 -9747.1 18.879 18.797 8.6672 1.3815e+05 2024-05-09 21:28:50,832 INFO [main.py:798]
{rank 0/64} MD step = 382900 step time: 00:00:00.395689 Performance: 35.885 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:28:57,563 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 139.61 5681 15301 -9620 -9620 18.884 18.802 8.6707 1.382e+05 2024-05-09 21:29:38,415 INFO [main.py:798]
{rank 0/64} MD step = 383000 step time: 00:00:00.397276 Performance: 35.885 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:29:45,363 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 141.9 5877.2 15552 -9674.9 -9674.9 18.891 18.806 8.6733 1.3823e+05 2024-05-09 21:30:23,428 INFO [main.py:798]
{rank 0/64} MD step = 383100 step time: 00:00:00.394945 Performance: 35.886 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:30:33,337 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 140.68 5673.4 15419 -9745.8 -9745.8 18.895 18.812 8.6779 1.3825e+05 2024-05-09 21:31:13,158 INFO [main.py:798]
{rank 0/64} MD step = 383200 step time: 00:00:00.389422 Performance: 35.886 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:31:18,123 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 139.19 5448.1 15255 -9806.8 -9806.8 18.899 18.817 8.679 1.3828e+05 2024-05-09 21:31:56,926 INFO [main.py:798]
{rank 0/64} MD step = 383300 step time: 00:00:00.380098 Performance: 35.886 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:32:05,588 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 140.3 5602.8 15377 -9774.4 -9774.4 18.903 18.822 8.6811 1.3829e+05 2024-05-09 21:32:43,560 INFO [main.py:798]
{rank 0/64} MD step = 383400 step time: 00:00:00.401166 Performance: 35.887 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:32:52,614 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 139.53 5522.4 15293 -9770.7 -9770.7 18.907 18.827 8.6828 1.3832e+05 2024-05-09 21:33:33,582 INFO [main.py:798]
{rank 0/64} MD step = 383500 step time: 00:00:00.370535 Performance: 35.886 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:33:41,211 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 140.89 5629.8 15442 -9811.8 -9811.8 18.912 18.833 8.6858 1.3835e+05 2024-05-09 21:34:20,617 INFO [main.py:798]
{rank 0/64} MD step = 383600 step time: 00:00:00.797779 Performance: 35.887 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:34:28,970 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 140.04 5669.6 15349 -9679.2 -9679.2 18.918 18.839 8.6867 1.384e+05 2024-05-09 21:35:07,540 INFO [main.py:798]
{rank 0/64} MD step = 383700 step time: 00:00:00.359927 Performance: 35.887 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:35:17,286 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 141.28 5729.1 15485 -9755.5 -9755.5 18.924 18.844 8.6868 1.3841e+05 2024-05-09 21:35:56,212 INFO [main.py:798]
{rank 0/64} MD step = 383800 step time: 00:00:00.381814 Performance: 35.887 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:36:03,856 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 141.57 5824.6 15517 -9692.1 -9692.1 18.926 18.849 8.6876 1.3846e+05 2024-05-09 21:36:43,169 INFO [main.py:798]
{rank 0/64} MD step = 383900 step time: 00:00:00.364016 Performance: 35.887 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:36:49,496 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 139.24 5638.6 15260 -9621.9 -9621.9 18.931 18.853 8.6905 1.3852e+05 2024-05-09 21:37:28,780 INFO [main.py:798]
{rank 0/64} MD step = 384000 step time: 00:00:00.366969 Performance: 35.887 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:37:34,532 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 141.46 5777.7 15504 -9726.7 -9726.7 18.935 18.858 8.6934 1.3854e+05 2024-05-09 21:38:13,827 INFO [main.py:798]
{rank 0/64} MD step = 384100 step time: 00:00:00.364520 Performance: 35.888 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:38:25,176 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 141.47 5771.3 15505 -9733.5 -9733.5 18.939 18.86 8.6968 1.3858e+05 2024-05-09 21:39:03,702 INFO [main.py:798]
{rank 0/64} MD step = 384200 step time: 00:00:00.385315 Performance: 35.888 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:39:11,276 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 141.59 5855.7 15518 -9662.3 -9662.3 18.944 18.865 8.6974 1.3862e+05 2024-05-09 21:39:49,731 INFO [main.py:798]
{rank 0/64} MD step = 384300 step time: 00:00:00.438851 Performance: 35.888 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:39:54,956 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 142.42 5920.4 15610 -9689.4 -9689.4 18.948 18.869 8.6992 1.3862e+05 2024-05-09 21:40:36,958 INFO [main.py:798]
{rank 0/64} MD step = 384400 step time: 00:00:00.382714 Performance: 35.888 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:40:46,547 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 140.28 5618.4 15375 -9756.9 -9756.9 18.953 18.873 8.7028 1.3865e+05 2024-05-09 21:41:25,649 INFO [main.py:798]
{rank 0/64} MD step = 384500 step time: 00:00:00.375574 Performance: 35.888 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:41:30,603 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 138.74 5436.5 15206 -9769.3 -9769.3 18.959 18.879 8.7055 1.3868e+05 2024-05-09 21:42:11,320 INFO [main.py:798]
{rank 0/64} MD step = 384600 step time: 00:00:00.395003 Performance: 35.889 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:42:21,156 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 139.56 5637.5 15296 -9658.6 -9658.6 18.962 18.885 8.7071 1.3872e+05 2024-05-09 21:42:59,601 INFO [main.py:798]
{rank 0/64} MD step = 384700 step time: 00:00:00.374987 Performance: 35.889 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:43:06,728 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 140.85 5801.2 15437 -9636 -9636 18.966 18.889 8.7096 1.3878e+05 2024-05-09 21:43:46,136 INFO [main.py:798]
{rank 0/64} MD step = 384800 step time: 00:00:00.360084 Performance: 35.889 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:43:52,793 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 141.06 5786.3 15461 -9674.2 -9674.2 18.97 18.895 8.7118 1.3879e+05 2024-05-09 21:44:38,596 INFO [main.py:798]
{rank 0/64} MD step = 384900 step time: 00:00:00.413263 Performance: 35.888 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:44:48,076 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 139.78 5601.6 15320 -9718.7 -9718.7 18.974 18.899 8.7145 1.3886e+05 2024-05-09 21:45:26,832 INFO [main.py:798]
{rank 0/64} MD step = 385000 step time: 00:00:00.422474 Performance: 35.888 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:45:33,632 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 140.84 5720.8 15437 -9715.9 -9715.9 18.978 18.905 8.716 1.3887e+05 2024-05-09 21:46:13,610 INFO [main.py:798]
{rank 0/64} MD step = 385100 step time: 00:00:00.386135 Performance: 35.888 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:46:22,493 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 141.01 5673.9 15455 -9781.4 -9781.4 18.983 18.91 8.7179 1.3888e+05 2024-05-09 21:46:59,847 INFO [main.py:798]
{rank 0/64} MD step = 385200 step time: 00:00:00.389087 Performance: 35.889 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:47:07,741 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 139.12 5471.2 15248 -9776.9 -9776.9 18.989 18.914 8.7202 1.3892e+05 2024-05-09 21:47:45,709 INFO [main.py:798]
{rank 0/64} MD step = 385300 step time: 00:00:00.398748 Performance: 35.889 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:47:51,484 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 139.31 5565.2 15269 -9703.8 -9703.8 18.995 18.921 8.7223 1.3897e+05 2024-05-09 21:48:33,274 INFO [main.py:798]
{rank 0/64} MD step = 385400 step time: 00:00:00.421754 Performance: 35.889 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:48:41,100 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 142.39 5867.1 15606 -9739.2 -9739.2 18.998 18.926 8.7267 1.39e+05 2024-05-09 21:49:20,155 INFO [main.py:798]
{rank 0/64} MD step = 385500 step time: 00:00:00.400538 Performance: 35.890 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:49:29,199 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 141.04 5757 15458 -9701.4 -9701.4 19.003 18.932 8.7278 1.3903e+05 2024-05-09 21:50:09,003 INFO [main.py:798]
{rank 0/64} MD step = 385600 step time: 00:00:00.398240 Performance: 35.889 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:50:15,569 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 139.49 5597.4 15288 -9690.8 -9690.8 19.008 18.936 8.73 1.3907e+05 2024-05-09 21:50:54,851 INFO [main.py:798]
{rank 0/64} MD step = 385700 step time: 00:00:00.372474 Performance: 35.890 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:51:02,839 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 140.73 5623.5 15424 -9800.2 -9800.2 19.013 18.941 8.7308 1.391e+05 2024-05-09 21:51:41,378 INFO [main.py:798]
{rank 0/64} MD step = 385800 step time: 00:00:00.395956 Performance: 35.890 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:51:48,483 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 139.32 5581.1 15269 -9688.2 -9688.2 19.019 18.947 8.7323 1.3915e+05 2024-05-09 21:52:26,471 INFO [main.py:798]
{rank 0/64} MD step = 385900 step time: 00:00:00.392101 Performance: 35.891 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:52:33,699 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 141.1 5855.8 15464 -9608.6 -9608.6 19.024 18.951 8.7358 1.3918e+05 2024-05-09 21:53:12,439 INFO [main.py:798]
{rank 0/64} MD step = 386000 step time: 00:00:00.392379 Performance: 35.891 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:53:18,432 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 139.55 5595.1 15295 -9700.1 -9700.1 19.029 18.954 8.7374 1.3922e+05 2024-05-09 21:53:57,352 INFO [main.py:798]
{rank 0/64} MD step = 386100 step time: 00:00:00.384624 Performance: 35.892 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:54:04,888 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 140.5 5667.1 15398 -9731.4 -9731.4 19.033 18.958 8.7401 1.3924e+05 2024-05-09 21:54:42,147 INFO [main.py:798]
{rank 0/64} MD step = 386200 step time: 00:00:00.377141 Performance: 35.892 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:54:50,457 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 140.6 5699.3 15410 -9711 -9711 19.039 18.962 8.7414 1.393e+05 2024-05-09 21:55:32,658 INFO [main.py:798]
{rank 0/64} MD step = 386300 step time: 00:00:00.356376 Performance: 35.892 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:55:40,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386300 77260 139.23 5572.9 15260 -9687.1 -9687.1 19.043 18.969 8.7424 1.3933e+05 2024-05-09 21:56:18,898 INFO [main.py:798]
{rank 0/64} MD step = 386400 step time: 00:00:00.368555 Performance: 35.892 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:56:25,317 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 138.8 5556.4 15212 -9656 -9656 19.048 18.971 8.7429 1.3937e+05 2024-05-09 21:57:03,403 INFO [main.py:798]
{rank 0/64} MD step = 386500 step time: 00:00:00.373083 Performance: 35.893 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:57:09,645 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 141.27 5816.6 15484 -9667.2 -9667.2 19.053 18.974 8.7451 1.3941e+05 2024-05-09 21:57:50,900 INFO [main.py:798]
{rank 0/64} MD step = 386600 step time: 00:00:00.406733 Performance: 35.893 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:57:57,563 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 141.5 5983.8 15509 -9524.8 -9524.8 19.06 18.979 8.749 1.3946e+05 2024-05-09 21:58:36,725 INFO [main.py:798]
{rank 0/64} MD step = 386700 step time: 00:00:00.400479 Performance: 35.894 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:58:44,332 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386700 77340 138.85 5529.2 15218 -9689.2 -9689.2 19.067 18.983 8.751 1.3947e+05 2024-05-09 21:59:22,093 INFO [main.py:798]
{rank 0/64} MD step = 386800 step time: 00:00:00.389521 Performance: 35.894 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 21:59:28,302 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 141.52 5675.5 15510 -9834.9 -9834.9 19.07 18.988 8.752 1.3952e+05 2024-05-09 22:00:08,865 INFO [main.py:798]
{rank 0/64} MD step = 386900 step time: 00:00:00.384831 Performance: 35.894 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:00:20,842 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 139.26 5667.4 15263 -9595.1 -9595.1 19.075 18.993 8.7526 1.3955e+05 2024-05-09 22:01:01,035 INFO [main.py:798]
{rank 0/64} MD step = 387000 step time: 00:00:00.408151 Performance: 35.894 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:01:07,374 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 140.01 5687.5 15345 -9657.3 -9657.3 19.08 18.996 8.7564 1.3958e+05 2024-05-09 22:01:44,136 INFO [main.py:798]
{rank 0/64} MD step = 387100 step time: 00:00:00.386330 Performance: 35.895 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:01:50,161 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 141.01 5802.2 15455 -9652.9 -9652.9 19.086 19.002 8.7597 1.3961e+05 2024-05-09 22:02:27,455 INFO [main.py:798]
{rank 0/64} MD step = 387200 step time: 00:00:00.358261 Performance: 35.896 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:02:42,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387200 77440 140.48 5769.9 15396 -9626.6 -9626.6 19.089 19.007 8.7641 1.397e+05 2024-05-09 22:03:21,828 INFO [main.py:798]
{rank 0/64} MD step = 387300 step time: 00:00:00.446244 Performance: 35.894 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:03:32,614 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 140.95 5668.2 15448 -9780.2 -9780.2 19.094 19.014 8.7651 1.3969e+05 2024-05-09 22:04:11,174 INFO [main.py:798]
{rank 0/64} MD step = 387400 step time: 00:00:00.369712 Performance: 35.894 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:04:16,812 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 140.48 5586.3 15397 -9810.5 -9810.5 19.1 19.019 8.7677 1.3972e+05 2024-05-09 22:04:55,563 INFO [main.py:798]
{rank 0/64} MD step = 387500 step time: 00:00:00.386431 Performance: 35.895 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:05:03,030 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 138.2 5477.2 15146 -9669.2 -9669.2 19.107 19.025 8.7702 1.3977e+05 2024-05-09 22:05:41,504 INFO [main.py:798]
{rank 0/64} MD step = 387600 step time: 00:00:00.383043 Performance: 35.895 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:05:48,864 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 139.92 5615.4 15335 -9720 -9720 19.111 19.029 8.7722 1.398e+05 2024-05-09 22:06:28,656 INFO [main.py:798]
{rank 0/64} MD step = 387700 step time: 00:00:00.384604 Performance: 35.895 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:06:37,302 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 139.01 5487.7 15236 -9748.2 -9748.2 19.116 19.034 8.7751 1.3984e+05 2024-05-09 22:07:16,385 INFO [main.py:798]
{rank 0/64} MD step = 387800 step time: 00:00:00.384884 Performance: 35.896 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:07:23,818 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 139.55 5685.4 15295 -9609.1 -9609.1 19.121 19.041 8.7765 1.3987e+05 2024-05-09 22:08:00,573 INFO [main.py:798]
{rank 0/64} MD step = 387900 step time: 00:00:00.389545 Performance: 35.896 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:08:08,968 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 139.71 5640.7 15312 -9671.6 -9671.6 19.126 19.045 8.7777 1.399e+05 2024-05-09 22:08:46,992 INFO [main.py:798]
{rank 0/64} MD step = 388000 step time: 00:00:00.372968 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:08:56,522 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 138.82 5434.5 15215 -9780.1 -9780.1 19.132 19.05 8.781 1.3995e+05 2024-05-09 22:09:35,239 INFO [main.py:798]
{rank 0/64} MD step = 388100 step time: 00:00:00.383279 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:09:41,958 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 140.42 5816 15390 -9574.1 -9574.1 19.137 19.057 8.7828 1.4e+05 2024-05-09 22:10:20,135 INFO [main.py:798]
{rank 0/64} MD step = 388200 step time: 00:00:00.391749 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:10:27,097 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 140.16 5710.1 15362 -9651.6 -9651.6 19.14 19.063 8.7855 1.4003e+05 2024-05-09 22:11:07,920 INFO [main.py:798]
{rank 0/64} MD step = 388300 step time: 00:00:00.404891 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:11:21,808 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 137.09 5323.3 15026 -9702.5 -9702.5 19.146 19.068 8.7885 1.4004e+05 2024-05-09 22:11:58,869 INFO [main.py:798]
{rank 0/64} MD step = 388400 step time: 00:00:00.411271 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:12:07,249 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 139.6 5678.9 15300 -9621.3 -9621.3 19.152 19.073 8.7896 1.4009e+05 2024-05-09 22:12:45,583 INFO [main.py:798]
{rank 0/64} MD step = 388500 step time: 00:00:00.359638 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:12:52,583 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 138.5 5530.3 15180 -9649.3 -9649.3 19.158 19.078 8.7926 1.4015e+05 2024-05-09 22:13:30,569 INFO [main.py:798]
{rank 0/64} MD step = 388600 step time: 00:00:00.382907 Performance: 35.898 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:13:36,195 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 140.2 5658.3 15366 -9707.9 -9707.9 19.162 19.083 8.795 1.4017e+05 2024-05-09 22:14:21,011 INFO [main.py:798]
{rank 0/64} MD step = 388700 step time: 00:00:00.420057 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:14:32,539 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 140.35 5566.7 15382 -9815.5 -9815.5 19.166 19.088 8.7951 1.4022e+05 2024-05-09 22:15:11,044 INFO [main.py:798]
{rank 0/64} MD step = 388800 step time: 00:00:00.351977 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:15:17,902 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 140.9 5795.6 15442 -9646.7 -9646.7 19.171 19.093 8.7963 1.4022e+05 2024-05-09 22:15:57,075 INFO [main.py:798]
{rank 0/64} MD step = 388900 step time: 00:00:00.359994 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:16:03,988 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 139.24 5494.3 15260 -9766.1 -9766.1 19.175 19.099 8.7998 1.4029e+05 2024-05-09 22:16:41,797 INFO [main.py:798]
{rank 0/64} MD step = 389000 step time: 00:00:00.374462 Performance: 35.898 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:16:48,096 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 139.49 5382.4 15288 -9905.6 -9905.6 19.177 19.103 8.8031 1.4032e+05 2024-05-09 22:17:27,286 INFO [main.py:798]
{rank 0/64} MD step = 389100 step time: 00:00:00.367895 Performance: 35.898 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:17:33,052 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 141.67 5694 15528 -9833.5 -9833.5 19.182 19.108 8.8066 1.4035e+05 2024-05-09 22:18:12,861 INFO [main.py:798]
{rank 0/64} MD step = 389200 step time: 00:00:00.368182 Performance: 35.899 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 22:18:19,649 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 140.4 5848.2 15388 -9539.3 -9539.3 19.187 19.112 8.8088 1.4038e+05 2024-05-09 22:18:58,036 INFO [main.py:798]
{rank 0/64} MD step = 389300 step time: 00:00:00.368830 Performance: 35.899 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-09 22:19:05,416 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 140.48 5683.9 15397 -9712.8 -9712.8 19.193 19.117 8.8128 1.4042e+05 2024-05-09 22:19:43,478 INFO [main.py:798]
{rank 0/64} MD step = 389400 step time: 00:00:00.398679 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-09 22:19:50,306 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 140.35 5734.6 15382 -9647.6 -9647.6 19.198 19.122 8.816 1.4044e+05 2024-05-09 22:20:30,706 INFO [main.py:798]
{rank 0/64} MD step = 389500 step time: 00:00:00.427779 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-09 22:20:37,354 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 139.39 5597.3 15277 -9679.9 -9679.9 19.201 19.129 8.8176 1.4051e+05 2024-05-09 22:21:16,836 INFO [main.py:798]
{rank 0/64} MD step = 389600 step time: 00:00:00.407384 Performance: 35.901 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-09 22:21:23,465 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 137.47 5480.3 15066 -9586.1 -9586.1 19.207 19.136 8.8204 1.4055e+05 2024-05-09 22:22:01,311 INFO [main.py:798]
{rank 0/64} MD step = 389700 step time: 00:00:00.378883 Performance: 35.901 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-09 22:22:08,198 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 140.34 5748.3 15381 -9632.9 -9632.9 19.212 19.139 8.8207 1.4058e+05 2024-05-09 22:22:46,116 INFO [main.py:798]
{rank 0/64} MD step = 389800 step time: 00:00:00.383168 Performance: 35.902 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:22:53,225 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 138.79 5602.9 15211 -9608.5 -9608.5 19.217 19.145 8.8216 1.4063e+05 2024-05-09 22:23:33,220 INFO [main.py:798]
{rank 0/64} MD step = 389900 step time: 00:00:00.361820 Performance: 35.902 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:23:40,247 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 139.18 5610 15254 -9643.8 -9643.8 19.222 19.15 8.8262 1.4065e+05 2024-05-09 22:24:19,584 INFO [main.py:798]
{rank 0/64} MD step = 390000 step time: 00:00:00.431306 Performance: 35.902 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:24:25,935 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 141.23 5755.3 15479 -9723.5 -9723.5 19.226 19.156 8.828 1.4072e+05 2024-05-09 22:25:05,426 INFO [main.py:798]
{rank 0/64} MD step = 390100 step time: 00:00:00.399804 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:25:13,896 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 140.96 5810 15449 -9638.9 -9638.9 19.23 19.161 8.8294 1.4077e+05 2024-05-09 22:25:52,246 INFO [main.py:798]
{rank 0/64} MD step = 390200 step time: 00:00:00.405637 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:25:57,326 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 138.89 5497.9 15223 -9724.9 -9724.9 19.237 19.166 8.8304 1.4076e+05 2024-05-09 22:26:36,630 INFO [main.py:798]
{rank 0/64} MD step = 390300 step time: 00:00:00.432747 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:26:46,645 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 137.38 5278 15057 -9779 -9779 19.241 19.17 8.8326 1.4083e+05 2024-05-09 22:27:25,133 INFO [main.py:798]
{rank 0/64} MD step = 390400 step time: 00:00:00.377940 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:27:32,644 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 137.96 5317.5 15121 -9803.6 -9803.6 19.245 19.178 8.8352 1.4086e+05 2024-05-09 22:28:12,359 INFO [main.py:798]
{rank 0/64} MD step = 390500 step time: 00:00:00.427810 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:28:21,694 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 138.95 5484 15229 -9744.6 -9744.6 19.252 19.182 8.8397 1.4089e+05 2024-05-09 22:29:04,414 INFO [main.py:798]
{rank 0/64} MD step = 390600 step time: 00:00:00.375768 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:29:12,581 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 138.76 5578.9 15208 -9629.3 -9629.3 19.256 19.187 8.8431 1.4091e+05 2024-05-09 22:29:50,961 INFO [main.py:798]
{rank 0/64} MD step = 390700 step time: 00:00:00.435935 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:30:00,632 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 140.95 5677.5 15448 -9770.3 -9770.3 19.262 19.193 8.8463 1.4094e+05 2024-05-09 22:30:38,682 INFO [main.py:798]
{rank 0/64} MD step = 390800 step time: 00:00:00.419476 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:30:45,105 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 138.92 5505.8 15225 -9719.6 -9719.6 19.266 19.197 8.8478 1.4099e+05 2024-05-09 22:31:23,903 INFO [main.py:798]
{rank 0/64} MD step = 390900 step time: 00:00:00.370640 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:31:31,447 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 137.72 5335.8 15094 -9758.5 -9758.5 19.273 19.2 8.8491 1.41e+05 2024-05-09 22:32:10,671 INFO [main.py:798]
{rank 0/64} MD step = 391000 step time: 00:00:00.402294 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:32:17,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391000 78200 138.49 5626.7 15178 -9551.8 -9551.8 19.278 19.205 8.8523 1.4105e+05 2024-05-09 22:32:56,805 INFO [main.py:798]
{rank 0/64} MD step = 391100 step time: 00:00:00.400726 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:33:09,373 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 139.24 5446.2 15261 -9814.6 -9814.6 19.282 19.21 8.8528 1.4108e+05 2024-05-09 22:33:47,230 INFO [main.py:798]
{rank 0/64} MD step = 391200 step time: 00:00:00.393746 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:33:55,793 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391200 78240 139.53 5590 15292 -9702.4 -9702.4 19.283 19.216 8.8563 1.4112e+05 2024-05-09 22:34:33,860 INFO [main.py:798]
{rank 0/64} MD step = 391300 step time: 00:00:00.423520 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:34:43,908 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 138.69 5479.8 15201 -9720.8 -9720.8 19.29 19.22 8.8573 1.4117e+05 2024-05-09 22:35:21,678 INFO [main.py:798]
{rank 0/64} MD step = 391400 step time: 00:00:00.379528 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:35:28,010 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 139.73 5587.7 15315 -9726.9 -9726.9 19.294 19.225 8.859 1.4116e+05 2024-05-09 22:36:07,755 INFO [main.py:798]
{rank 0/64} MD step = 391500 step time: 00:00:00.411576 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:36:17,206 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 141.11 5736.3 15466 -9729.6 -9729.6 19.298 19.23 8.8619 1.412e+05 2024-05-09 22:36:57,615 INFO [main.py:798]
{rank 0/64} MD step = 391600 step time: 00:00:00.382380 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:37:04,654 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 140.37 5462.2 15384 -9922.2 -9922.2 19.303 19.236 8.8651 1.412e+05 2024-05-09 22:37:42,082 INFO [main.py:798]
{rank 0/64} MD step = 391700 step time: 00:00:00.377879 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:37:53,498 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 140.37 5688.6 15384 -9695.8 -9695.8 19.311 19.24 8.8658 1.4129e+05 2024-05-09 22:38:31,221 INFO [main.py:798]
{rank 0/64} MD step = 391800 step time: 00:00:00.388223 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:38:38,466 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 138.9 5449.8 15224 -9773.9 -9773.9 19.317 19.244 8.8693 1.4128e+05 2024-05-09 22:39:16,494 INFO [main.py:798]
{rank 0/64} MD step = 391900 step time: 00:00:00.377483 Performance: 35.906 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:39:27,854 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 141.05 5655.6 15459 -9803.3 -9803.3 19.323 19.249 8.8713 1.4131e+05 2024-05-09 22:40:07,287 INFO [main.py:798]
{rank 0/64} MD step = 392000 step time: 00:00:00.430345 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:40:17,425 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 139.8 5512.4 15322 -9809.6 -9809.6 19.326 19.255 8.8714 1.4135e+05 2024-05-09 22:40:56,351 INFO [main.py:798]
{rank 0/64} MD step = 392100 step time: 00:00:00.367897 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:41:04,073 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 141.09 5806.5 15464 -9657.4 -9657.4 19.331 19.261 8.8743 1.4139e+05 2024-05-09 22:41:42,699 INFO [main.py:798]
{rank 0/64} MD step = 392200 step time: 00:00:00.403964 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:41:49,481 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 139.25 5527.4 15262 -9734.3 -9734.3 19.336 19.265 8.8779 1.4139e+05 2024-05-09 22:42:27,561 INFO [main.py:798]
{rank 0/64} MD step = 392300 step time: 00:00:00.378850 Performance: 35.906 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:42:34,606 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 139.82 5604.6 15324 -9719.8 -9719.8 19.34 19.269 8.8794 1.4145e+05 2024-05-09 22:43:12,184 INFO [main.py:798]
{rank 0/64} MD step = 392400 step time: 00:00:00.364082 Performance: 35.907 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:43:17,729 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 142.16 5994.9 15581 -9585.7 -9585.7 19.345 19.275 8.8813 1.4147e+05 2024-05-09 22:43:59,166 INFO [main.py:798]
{rank 0/64} MD step = 392500 step time: 00:00:00.405396 Performance: 35.907 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:44:07,896 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 138.37 5424.7 15165 -9740.6 -9740.6 19.347 19.278 8.8828 1.415e+05 2024-05-09 22:44:46,567 INFO [main.py:798]
{rank 0/64} MD step = 392600 step time: 00:00:00.386087 Performance: 35.907 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:44:53,431 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 141 5577.5 15454 -9876.1 -9876.1 19.351 19.284 8.8859 1.4152e+05 2024-05-09 22:45:30,633 INFO [main.py:798]
{rank 0/64} MD step = 392700 step time: 00:00:00.361309 Performance: 35.908 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:45:39,270 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 140.26 5683.3 15372 -9688.9 -9688.9 19.355 19.288 8.886 1.4156e+05 2024-05-09 22:46:16,186 INFO [main.py:798]
{rank 0/64} MD step = 392800 step time: 00:00:00.394017 Performance: 35.908 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:46:24,642 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 141.28 5765.3 15484 -9719.1 -9719.1 19.361 19.294 8.8903 1.4159e+05 2024-05-09 22:47:02,943 INFO [main.py:798]
{rank 0/64} MD step = 392900 step time: 00:00:00.383494 Performance: 35.909 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:47:11,489 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 142.03 5890.9 15567 -9675.7 -9675.7 19.368 19.299 8.8925 1.4165e+05 2024-05-09 22:47:49,751 INFO [main.py:798]
{rank 0/64} MD step = 393000 step time: 00:00:00.373602 Performance: 35.909 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:47:57,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393000 78600 140.5 5766.2 15399 -9633.2 -9633.2 19.37 19.304 8.8946 1.4166e+05 2024-05-09 22:48:38,081 INFO [main.py:798]
{rank 0/64} MD step = 393100 step time: 00:00:00.404903 Performance: 35.909 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:48:46,242 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 140.32 5824.5 15380 -9555.3 -9555.3 19.374 19.308 8.8964 1.4171e+05 2024-05-09 22:49:24,022 INFO [main.py:798]
{rank 0/64} MD step = 393200 step time: 00:00:00.351933 Performance: 35.909 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:49:31,727 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 140.66 5853 15417 -9563.9 -9563.9 19.38 19.313 8.9001 1.4174e+05 2024-05-09 22:50:10,969 INFO [main.py:798]
{rank 0/64} MD step = 393300 step time: 00:00:00.375279 Performance: 35.909 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:50:19,300 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 138.14 5472.7 15140 -9667.3 -9667.3 19.385 19.32 8.9028 1.4175e+05 2024-05-09 22:50:55,918 INFO [main.py:798]
{rank 0/64} MD step = 393400 step time: 00:00:00.384800 Performance: 35.910 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:51:02,952 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 139.26 5602.1 15264 -9661.4 -9661.4 19.391 19.325 8.9033 1.4182e+05 2024-05-09 22:51:42,855 INFO [main.py:798]
{rank 0/64} MD step = 393500 step time: 00:00:00.382686 Performance: 35.910 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:51:51,262 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 140.5 5608.6 15399 -9790.2 -9790.2 19.396 19.33 8.9076 1.4182e+05 2024-05-09 22:52:30,462 INFO [main.py:798]
{rank 0/64} MD step = 393600 step time: 00:00:00.360457 Performance: 35.910 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:52:38,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393600 78720 140.36 5620 15384 -9763.8 -9763.8 19.401 19.333 8.9099 1.4186e+05 2024-05-09 22:53:17,290 INFO [main.py:798]
{rank 0/64} MD step = 393700 step time: 00:00:00.373780 Performance: 35.911 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:53:26,603 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 139.66 5412.6 15307 -9894.6 -9894.6 19.407 19.337 8.9121 1.4186e+05 2024-05-09 22:54:05,606 INFO [main.py:798]
{rank 0/64} MD step = 393800 step time: 00:00:00.432609 Performance: 35.911 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:54:14,275 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 140 5642.7 15344 -9701.6 -9701.6 19.413 19.342 8.9155 1.4192e+05 2024-05-09 22:54:53,597 INFO [main.py:798]
{rank 0/64} MD step = 393900 step time: 00:00:00.381384 Performance: 35.911 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:55:01,239 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 140.91 5746.4 15443 -9696.9 -9696.9 19.418 19.348 8.9191 1.4194e+05 2024-05-09 22:55:40,049 INFO [main.py:798]
{rank 0/64} MD step = 394000 step time: 00:00:00.378762 Performance: 35.911 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:55:46,454 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 138.05 5380.8 15130 -9749.7 -9749.7 19.421 19.354 8.9195 1.4198e+05 2024-05-09 22:56:23,789 INFO [main.py:798]
{rank 0/64} MD step = 394100 step time: 00:00:00.375868 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:56:30,948 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 139.46 5656.7 15285 -9628 -9628 19.424 19.359 8.9213 1.4201e+05 2024-05-09 22:57:09,617 INFO [main.py:798]
{rank 0/64} MD step = 394200 step time: 00:00:00.350445 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:57:17,223 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 140.65 5720.3 15416 -9695.6 -9695.6 19.429 19.363 8.9237 1.4207e+05 2024-05-09 22:57:57,043 INFO [main.py:798]
{rank 0/64} MD step = 394300 step time: 00:00:00.389075 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:58:04,898 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 138.97 5508.2 15231 -9723 -9723 19.434 19.369 8.9267 1.421e+05 2024-05-09 22:58:45,041 INFO [main.py:798]
{rank 0/64} MD step = 394400 step time: 00:00:00.395013 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:58:52,521 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 140.48 5661.1 15397 -9736 -9736 19.439 19.373 8.9292 1.4209e+05 2024-05-09 22:59:31,137 INFO [main.py:798]
{rank 0/64} MD step = 394500 step time: 00:00:00.366544 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 22:59:41,173 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 140.63 5774.7 15413 -9638.8 -9638.8 19.445 19.377 8.934 1.4214e+05 2024-05-09 23:00:20,798 INFO [main.py:798]
{rank 0/64} MD step = 394600 step time: 00:00:00.357920 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:00:26,362 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 138.5 5440.3 15180 -9739.5 -9739.5 19.448 19.383 8.937 1.4219e+05 2024-05-09 23:01:06,454 INFO [main.py:798]
{rank 0/64} MD step = 394700 step time: 00:00:00.358566 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:01:13,276 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 141.09 5883.6 15464 -9580.2 -9580.2 19.452 19.388 8.9384 1.4223e+05 2024-05-09 23:01:51,743 INFO [main.py:798]
{rank 0/64} MD step = 394800 step time: 00:00:00.415370 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:02:03,695 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 140.64 5748.5 15414 -9665.3 -9665.3 19.458 19.394 8.9409 1.4226e+05 2024-05-09 23:02:42,841 INFO [main.py:798]
{rank 0/64} MD step = 394900 step time: 00:00:00.370412 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:02:49,009 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 142.27 5771.3 15593 -9821.4 -9821.4 19.463 19.401 8.9432 1.4229e+05 2024-05-09 23:03:30,180 INFO [main.py:798]
{rank 0/64} MD step = 395000 step time: 00:00:03.048488 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:03:35,824 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 139.43 5531.4 15281 -9749.7 -9749.7 19.468 19.406 8.9452 1.4233e+05 2024-05-09 23:04:17,052 INFO [main.py:798]
{rank 0/64} MD step = 395100 step time: 00:00:00.353526 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:04:25,290 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 138.39 5509.6 15167 -9657.8 -9657.8 19.473 19.41 8.9492 1.4238e+05 2024-05-09 23:05:04,866 INFO [main.py:798]
{rank 0/64} MD step = 395200 step time: 00:00:00.397900 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:05:12,164 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 139.25 5564 15262 -9697.8 -9697.8 19.479 19.414 8.9516 1.4243e+05 2024-05-09 23:05:52,124 INFO [main.py:798]
{rank 0/64} MD step = 395300 step time: 00:00:00.411623 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:06:00,153 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 139.45 5633.8 15284 -9649.9 -9649.9 19.483 19.418 8.9539 1.4247e+05 2024-05-09 23:06:35,925 INFO [main.py:798]
{rank 0/64} MD step = 395400 step time: 00:00:00.347372 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:06:44,793 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 140 5744.4 15344 -9599.7 -9599.7 19.486 19.423 8.9574 1.4249e+05 2024-05-09 23:07:23,318 INFO [main.py:798]
{rank 0/64} MD step = 395500 step time: 00:00:00.407185 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:07:41,144 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 139.45 5475.7 15284 -9808.1 -9808.1 19.49 19.426 8.9597 1.4253e+05 2024-05-09 23:08:18,633 INFO [main.py:798]
{rank 0/64} MD step = 395600 step time: 00:00:00.361423 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:08:28,792 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 139.06 5426 15241 -9814.8 -9814.8 19.494 19.43 8.961 1.4257e+05 2024-05-09 23:09:07,688 INFO [main.py:798]
{rank 0/64} MD step = 395700 step time: 00:00:00.383076 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:09:26,466 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 139.6 5440.6 15301 -9860 -9860 19.498 19.435 8.9606 1.4258e+05 2024-05-09 23:10:04,182 INFO [main.py:798]
{rank 0/64} MD step = 395800 step time: 00:00:00.369096 Performance: 35.911 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:10:10,438 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 139.95 5573.4 15338 -9765 -9765 19.503 19.442 8.9618 1.4265e+05 2024-05-09 23:10:52,202 INFO [main.py:798]
{rank 0/64} MD step = 395900 step time: 00:00:00.390449 Performance: 35.911 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:10:58,833 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 140.93 5663.2 15446 -9783 -9783 19.509 19.448 8.9634 1.4271e+05 2024-05-09 23:11:37,585 INFO [main.py:798]
{rank 0/64} MD step = 396000 step time: 00:00:00.333528 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:11:45,443 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 141.7 5796.6 15531 -9734.2 -9734.2 19.513 19.452 8.9643 1.4275e+05 2024-05-09 23:12:24,339 INFO [main.py:798]
{rank 0/64} MD step = 396100 step time: 00:00:00.383008 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:12:31,977 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 139.85 5498.9 15328 -9828.6 -9828.6 19.518 19.457 8.9668 1.4277e+05 2024-05-09 23:13:10,521 INFO [main.py:798]
{rank 0/64} MD step = 396200 step time: 00:00:00.388812 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:13:18,385 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 138.9 5609 15224 -9614.7 -9614.7 19.523 19.464 8.9687 1.4283e+05 2024-05-09 23:13:56,478 INFO [main.py:798]
{rank 0/64} MD step = 396300 step time: 00:00:00.403046 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:14:06,437 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 139.63 5718 15303 -9585.3 -9585.3 19.529 19.467 8.9696 1.4286e+05 2024-05-09 23:14:44,917 INFO [main.py:798]
{rank 0/64} MD step = 396400 step time: 00:00:00.380448 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:14:55,643 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 138.42 5591.4 15171 -9579.8 -9579.8 19.533 19.473 8.9719 1.4284e+05 2024-05-09 23:15:33,175 INFO [main.py:798]
{rank 0/64} MD step = 396500 step time: 00:00:00.414709 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:15:43,139 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 140.59 5745.5 15409 -9663.3 -9663.3 19.539 19.477 8.9742 1.4291e+05 2024-05-09 23:16:21,754 INFO [main.py:798]
{rank 0/64} MD step = 396600 step time: 00:00:00.346492 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:16:30,067 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 140.29 5805.3 15376 -9570.5 -9570.5 19.544 19.48 8.9774 1.4294e+05 2024-05-09 23:17:07,167 INFO [main.py:798]
{rank 0/64} MD step = 396700 step time: 00:00:00.360353 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:17:15,715 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 138.96 5504.9 15230 -9725.1 -9725.1 19.548 19.482 8.9798 1.4301e+05 2024-05-09 23:17:54,327 INFO [main.py:798]
{rank 0/64} MD step = 396800 step time: 00:00:00.341939 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:18:00,632 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 141.1 5887.7 15465 -9576.8 -9576.8 19.553 19.486 8.9818 1.4305e+05 2024-05-09 23:18:39,423 INFO [main.py:798]
{rank 0/64} MD step = 396900 step time: 00:00:00.359325 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:18:47,586 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 140.09 5560.4 15354 -9793.6 -9793.6 19.557 19.49 8.9848 1.4304e+05 2024-05-09 23:19:25,965 INFO [main.py:798]
{rank 0/64} MD step = 397000 step time: 00:00:00.347189 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:19:45,701 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 140.62 5699.9 15412 -9712 -9712 19.564 19.495 8.9888 1.431e+05 2024-05-09 23:20:27,554 INFO [main.py:798]
{rank 0/64} MD step = 397100 step time: 00:00:00.368918 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:20:35,009 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 140.23 5775.6 15369 -9593.7 -9593.7 19.57 19.497 8.9933 1.4314e+05 2024-05-09 23:21:12,347 INFO [main.py:798]
{rank 0/64} MD step = 397200 step time: 00:00:00.365017 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:21:23,236 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 140.99 5723.7 15453 -9728.8 -9728.8 19.575 19.502 8.9939 1.4318e+05 2024-05-09 23:22:02,014 INFO [main.py:798]
{rank 0/64} MD step = 397300 step time: 00:00:00.380715 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:22:09,767 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 139.36 5654.4 15274 -9619.9 -9619.9 19.582 19.508 8.9968 1.4323e+05 2024-05-09 23:22:49,002 INFO [main.py:798]
{rank 0/64} MD step = 397400 step time: 00:00:00.320262 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:23:03,156 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 138.79 5518.3 15212 -9693.2 -9693.2 19.587 19.512 8.9989 1.4326e+05 2024-05-09 23:23:38,269 INFO [main.py:798]
{rank 0/64} MD step = 397500 step time: 00:00:00.365327 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:23:44,643 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 142.87 5966.1 15659 -9692.8 -9692.8 19.593 19.516 9.0006 1.4329e+05 2024-05-09 23:24:25,190 INFO [main.py:798]
{rank 0/64} MD step = 397600 step time: 00:00:00.363696 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:24:32,731 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 139.3 5721.8 15267 -9545.3 -9545.3 19.6 19.52 9.0024 1.4332e+05 2024-05-09 23:25:12,185 INFO [main.py:798]
{rank 0/64} MD step = 397700 step time: 00:00:00.349250 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:25:19,357 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 136.75 5210.2 14988 -9778.3 -9778.3 19.605 19.525 9.0052 1.4336e+05 2024-05-09 23:25:57,264 INFO [main.py:798]
{rank 0/64} MD step = 397800 step time: 00:00:00.347300 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:26:05,227 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 140.69 5798.2 15420 -9621.9 -9621.9 19.609 19.53 9.0069 1.4339e+05 2024-05-09 23:26:43,542 INFO [main.py:798]
{rank 0/64} MD step = 397900 step time: 00:00:00.375404 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:26:51,734 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 139.91 5609.4 15334 -9724.6 -9724.6 19.614 19.537 9.01 1.4341e+05 2024-05-09 23:27:29,973 INFO [main.py:798]
{rank 0/64} MD step = 398000 step time: 00:00:00.351979 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:27:37,318 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 139.93 5521.6 15336 -9814.9 -9814.9 19.622 19.542 9.0126 1.4343e+05 2024-05-09 23:28:16,945 INFO [main.py:798]
{rank 0/64} MD step = 398100 step time: 00:00:00.369465 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:28:34,592 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 138.12 5478 15138 -9660.1 -9660.1 19.625 19.546 9.0163 1.4347e+05 2024-05-09 23:29:14,762 INFO [main.py:798]
{rank 0/64} MD step = 398200 step time: 00:00:00.377563 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:29:35,861 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 140.28 5635.5 15375 -9739.3 -9739.3 19.629 19.553 9.0182 1.435e+05 2024-05-09 23:30:12,422 INFO [main.py:798]
{rank 0/64} MD step = 398300 step time: 00:00:00.332375 Performance: 35.910 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:30:26,699 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 140.52 5711.5 15402 -9690.1 -9690.1 19.635 19.557 9.0226 1.4354e+05 2024-05-09 23:31:05,076 INFO [main.py:798]
{rank 0/64} MD step = 398400 step time: 00:00:00.362750 Performance: 35.909 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:31:12,043 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 138.48 5440.7 15177 -9736.6 -9736.6 19.64 19.563 9.0236 1.4357e+05 2024-05-09 23:31:51,693 INFO [main.py:798]
{rank 0/64} MD step = 398500 step time: 00:00:00.352815 Performance: 35.910 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:31:58,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398500 79700 140.35 5783.4 15383 -9599.3 -9599.3 19.645 19.568 9.0254 1.4359e+05 2024-05-09 23:32:39,973 INFO [main.py:798]
{rank 0/64} MD step = 398600 step time: 00:00:00.391291 Performance: 35.910 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:32:46,914 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 139.3 5556.2 15267 -9711.1 -9711.1 19.65 19.572 9.0272 1.4362e+05 2024-05-09 23:33:27,053 INFO [main.py:798]
{rank 0/64} MD step = 398700 step time: 00:00:00.381644 Performance: 35.910 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:33:35,096 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 140.38 5639.9 15386 -9745.8 -9745.8 19.655 19.576 9.029 1.4365e+05 2024-05-09 23:34:13,545 INFO [main.py:798]
{rank 0/64} MD step = 398800 step time: 00:00:00.361471 Performance: 35.910 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:34:26,118 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 142.15 5819.5 15580 -9760.4 -9760.4 19.66 19.58 9.0296 1.4367e+05 2024-05-09 23:35:04,507 INFO [main.py:798]
{rank 0/64} MD step = 398900 step time: 00:00:00.355006 Performance: 35.910 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:35:11,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398900 79780 138.21 5434.8 15148 -9712.8 -9712.8 19.666 19.585 9.0309 1.4373e+05 2024-05-09 23:35:50,106 INFO [main.py:798]
{rank 0/64} MD step = 399000 step time: 00:00:00.361168 Performance: 35.910 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:35:55,260 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 137.43 5273.7 15063 -9789.2 -9789.2 19.669 19.59 9.0316 1.4375e+05 2024-05-09 23:36:34,010 INFO [main.py:798]
{rank 0/64} MD step = 399100 step time: 00:00:00.354131 Performance: 35.911 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:36:43,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399100 79820 140.48 5705.6 15397 -9690.9 -9690.9 19.674 19.595 9.0358 1.4379e+05 2024-05-09 23:37:20,998 INFO [main.py:798]
{rank 0/64} MD step = 399200 step time: 00:00:00.413007 Performance: 35.911 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:37:30,314 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 138.32 5566.9 15160 -9593 -9593 19.68 19.599 9.038 1.4385e+05 2024-05-09 23:38:08,660 INFO [main.py:798]
{rank 0/64} MD step = 399300 step time: 00:00:00.365301 Performance: 35.911 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:38:17,021 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 141.59 5786.9 15518 -9731.3 -9731.3 19.687 19.605 9.0406 1.4387e+05 2024-05-09 23:38:55,568 INFO [main.py:798]
{rank 0/64} MD step = 399400 step time: 00:00:00.363643 Performance: 35.911 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:39:01,008 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 140.76 5716.5 15427 -9710.5 -9710.5 19.692 19.611 9.0438 1.4394e+05 2024-05-09 23:39:40,542 INFO [main.py:798]
{rank 0/64} MD step = 399500 step time: 00:00:00.378728 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:39:48,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399500 79900 140.55 5792.5 15404 -9612 -9612 19.697 19.615 9.0469 1.4394e+05 2024-05-09 23:40:26,750 INFO [main.py:798]
{rank 0/64} MD step = 399600 step time: 00:00:00.401738 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:40:34,240 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 139.63 5628.2 15304 -9675.3 -9675.3 19.701 19.619 9.0513 1.4399e+05 2024-05-09 23:41:12,681 INFO [main.py:798]
{rank 0/64} MD step = 399700 step time: 00:00:00.374472 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:41:19,587 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399700 79940 139.7 5723.4 15312 -9588.4 -9588.4 19.706 19.624 9.0518 1.4404e+05 2024-05-09 23:42:00,546 INFO [main.py:798]
{rank 0/64} MD step = 399800 step time: 00:00:00.405296 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:42:08,056 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 139.76 5535.3 15318 -9782.8 -9782.8 19.71 19.63 9.0548 1.4405e+05 2024-05-09 23:42:46,348 INFO [main.py:798]
{rank 0/64} MD step = 399900 step time: 00:00:00.360621 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:42:51,929 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 140.95 5863.1 15449 -9585.5 -9585.5 19.714 19.636 9.0563 1.4411e+05 2024-05-09 23:43:31,576 INFO [main.py:798]
{rank 0/64} MD step = 400000 step time: 00:00:00.384512 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:43:39,297 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 139.03 5461.3 15238 -9777.1 -9777.1 19.718 19.64 9.0585 1.4411e+05 2024-05-09 23:44:17,272 INFO [main.py:798]
{rank 0/64} MD step = 400100 step time: 00:00:00.378919 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:44:24,204 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 138.64 5439.5 15195 -9755.3 -9755.3 19.723 19.644 9.0627 1.4415e+05 2024-05-09 23:45:02,481 INFO [main.py:798]
{rank 0/64} MD step = 400200 step time: 00:00:00.349736 Performance: 35.915 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:45:11,015 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 140.63 5765.5 15413 -9647.7 -9647.7 19.729 19.649 9.0649 1.442e+05 2024-05-09 23:45:59,456 INFO [main.py:798]
{rank 0/64} MD step = 400300 step time: 00:00:00.353468 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:46:07,300 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 140.05 5595.5 15350 -9754.1 -9754.1 19.734 19.653 9.0659 1.4424e+05 2024-05-09 23:46:45,045 INFO [main.py:798]
{rank 0/64} MD step = 400400 step time: 00:00:00.370875 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:46:51,351 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 140.21 5665.3 15367 -9701.9 -9701.9 19.739 19.658 9.0681 1.4425e+05 2024-05-09 23:47:39,443 INFO [main.py:798]
{rank 0/64} MD step = 400500 step time: 00:00:00.391888 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:47:46,738 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 140.79 5700.2 15431 -9730.3 -9730.3 19.744 19.664 9.07 1.4433e+05 2024-05-09 23:48:23,506 INFO [main.py:798]
{rank 0/64} MD step = 400600 step time: 00:00:00.394246 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:48:29,857 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 139.59 5585.8 15300 -9713.8 -9713.8 19.75 19.669 9.0715 1.4436e+05 2024-05-09 23:49:11,346 INFO [main.py:798]
{rank 0/64} MD step = 400700 step time: 00:00:00.428420 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:49:18,323 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 139.61 5561.7 15301 -9739.3 -9739.3 19.754 19.676 9.0735 1.4441e+05 2024-05-09 23:49:57,189 INFO [main.py:798]
{rank 0/64} MD step = 400800 step time: 00:00:00.405371 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:50:03,615 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 139.9 5669.4 15333 -9663.7 -9663.7 19.759 19.679 9.0758 1.4441e+05 2024-05-09 23:50:41,087 INFO [main.py:798]
{rank 0/64} MD step = 400900 step time: 00:00:00.398993 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:50:56,740 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 142.71 6054.4 15641 -9586.7 -9586.7 19.765 19.684 9.0777 1.4447e+05 2024-05-09 23:51:31,985 INFO [main.py:798]
{rank 0/64} MD step = 401000 step time: 00:00:00.378106 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:51:40,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401000 80200 138.33 5588.9 15161 -9572.6 -9572.6 19.77 19.69 9.0791 1.4449e+05 2024-05-09 23:52:18,574 INFO [main.py:798]
{rank 0/64} MD step = 401100 step time: 00:00:00.371260 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:52:25,311 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 137.33 5332.4 15051 -9718.8 -9718.8 19.773 19.694 9.0827 1.4452e+05 2024-05-09 23:53:02,891 INFO [main.py:798]
{rank 0/64} MD step = 401200 step time: 00:00:00.354472 Performance: 35.915 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:53:10,529 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 139.17 5559.1 15254 -9694.4 -9694.4 19.779 19.697 9.0845 1.4459e+05 2024-05-09 23:53:48,355 INFO [main.py:798]
{rank 0/64} MD step = 401300 step time: 00:00:00.395155 Performance: 35.915 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:54:00,633 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 142.14 5896.3 15579 -9682.8 -9682.8 19.784 19.702 9.0875 1.446e+05 2024-05-09 23:54:41,550 INFO [main.py:798]
{rank 0/64} MD step = 401400 step time: 00:00:00.380327 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:54:48,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401400 80280 139.31 5537.6 15268 -9730.7 -9730.7 19.787 19.705 9.0885 1.4466e+05 2024-05-09 23:55:27,314 INFO [main.py:798]
{rank 0/64} MD step = 401500 step time: 00:00:00.359276 Performance: 35.915 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:55:34,791 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 140.47 5628.9 15396 -9766.9 -9766.9 19.79 19.71 9.0892 1.4469e+05 2024-05-09 23:56:12,376 INFO [main.py:798]
{rank 0/64} MD step = 401600 step time: 00:00:00.367808 Performance: 35.915 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:56:21,203 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 139.64 5558.4 15305 -9746.2 -9746.2 19.795 19.715 9.0935 1.4474e+05 2024-05-09 23:56:59,609 INFO [main.py:798]
{rank 0/64} MD step = 401700 step time: 00:00:00.377087 Performance: 35.916 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:57:05,711 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 140.8 5759.3 15432 -9672.6 -9672.6 19.798 19.721 9.0967 1.448e+05 2024-05-09 23:57:49,759 INFO [main.py:798]
{rank 0/64} MD step = 401800 step time: 00:00:00.375148 Performance: 35.915 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:57:56,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401800 80360 141.92 5915.5 15555 -9639.6 -9639.6 19.804 19.726 9.099 1.4482e+05 2024-05-09 23:58:35,394 INFO [main.py:798]
{rank 0/64} MD step = 401900 step time: 00:00:00.366969 Performance: 35.916 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:58:42,511 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 139.89 5639.5 15332 -9692.7 -9692.7 19.808 19.729 9.1015 1.4487e+05 2024-05-09 23:59:20,991 INFO [main.py:798]
{rank 0/64} MD step = 402000 step time: 00:00:00.415768 Performance: 35.916 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 23:59:27,676 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 140.76 5691.4 15428 -9736.3 -9736.3 19.813 19.737 9.1045 1.4493e+05 2024-05-10 00:00:05,522 INFO [main.py:798]
{rank 0/64} MD step = 402100 step time: 00:00:00.392738 Performance: 35.917 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:00:13,060 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 139.66 5487.5 15306 -9819 -9819 19.819 19.742 9.1073 1.4495e+05 2024-05-10 00:00:50,268 INFO [main.py:798]
{rank 0/64} MD step = 402200 step time: 00:00:00.388416 Performance: 35.917 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:00:56,990 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 141.43 5761.3 15501 -9740.1 -9740.1 19.825 19.748 9.1092 1.4499e+05 2024-05-10 00:01:35,034 INFO [main.py:798]
{rank 0/64} MD step = 402300 step time: 00:00:00.407604 Performance: 35.918 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:01:41,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402300 80460 140.8 5735.4 15432 -9696.7 -9696.7 19.83 19.754 9.112 1.4501e+05 2024-05-10 00:02:19,174 INFO [main.py:798]
{rank 0/64} MD step = 402400 step time: 00:00:00.388836 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:02:25,493 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 140.74 5761 15426 -9664.6 -9664.6 19.835 19.759 9.115 1.4506e+05 2024-05-10 00:03:03,023 INFO [main.py:798]
{rank 0/64} MD step = 402500 step time: 00:00:00.430801 Performance: 35.920 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:03:10,719 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 143.17 5949.2 15692 -9742.5 -9742.5 19.84 19.765 9.1169 1.4511e+05 2024-05-10 00:03:51,266 INFO [main.py:798]
{rank 0/64} MD step = 402600 step time: 00:00:00.408990 Performance: 35.920 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:03:57,650 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 139.96 5647.6 15340 -9692.4 -9692.4 19.845 19.769 9.1204 1.4514e+05 2024-05-10 00:04:36,718 INFO [main.py:798]
{rank 0/64} MD step = 402700 step time: 00:00:00.384640 Performance: 35.920 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:04:51,641 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 139.32 5639 15269 -9630.4 -9630.4 19.85 19.774 9.122 1.4517e+05 2024-05-10 00:05:29,437 INFO [main.py:798]
{rank 0/64} MD step = 402800 step time: 00:00:00.382517 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:05:35,814 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 139.01 5491 15235 -9744.5 -9744.5 19.856 19.781 9.1242 1.4521e+05 2024-05-10 00:06:13,722 INFO [main.py:798]
{rank 0/64} MD step = 402900 step time: 00:00:00.411021 Performance: 35.920 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:06:23,148 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 139.24 5573.2 15261 -9687.4 -9687.4 19.862 19.787 9.1285 1.4525e+05 2024-05-10 00:07:00,297 INFO [main.py:798]
{rank 0/64} MD step = 403000 step time: 00:00:00.410315 Performance: 35.920 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:07:14,192 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 141.75 5949.1 15536 -9587.2 -9587.2 19.871 19.791 9.1303 1.453e+05 2024-05-10 00:07:53,391 INFO [main.py:798]
{rank 0/64} MD step = 403100 step time: 00:00:00.417361 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:08:00,790 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 139.52 5655 15291 -9636.2 -9636.2 19.875 19.794 9.1322 1.4533e+05 2024-05-10 00:08:39,777 INFO [main.py:798]
{rank 0/64} MD step = 403200 step time: 00:00:00.355457 Performance: 35.920 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:08:46,590 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 138.36 5500.1 15165 -9664.9 -9664.9 19.879 19.798 9.136 1.4537e+05 2024-05-10 00:09:25,214 INFO [main.py:798]
{rank 0/64} MD step = 403300 step time: 00:00:00.360126 Performance: 35.920 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:09:43,001 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 139.64 5518.5 15305 -9786.5 -9786.5 19.884 19.802 9.1377 1.454e+05 2024-05-10 00:10:21,018 INFO [main.py:798]
{rank 0/64} MD step = 403400 step time: 00:00:00.333115 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:10:29,740 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 139.94 5635.6 15337 -9701.9 -9701.9 19.889 19.808 9.1412 1.4545e+05 2024-05-10 00:11:06,596 INFO [main.py:798]
{rank 0/64} MD step = 403500 step time: 00:00:00.388500 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:11:14,349 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 139.25 5601.3 15262 -9660.7 -9660.7 19.892 19.813 9.1455 1.455e+05 2024-05-10 00:11:52,691 INFO [main.py:798]
{rank 0/64} MD step = 403600 step time: 00:00:00.367622 Performance: 35.920 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:12:09,979 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 140.88 5761 15440 -9679.5 -9679.5 19.897 19.819 9.1479 1.4553e+05 2024-05-10 00:12:50,098 INFO [main.py:798]
{rank 0/64} MD step = 403700 step time: 00:00:00.335898 Performance: 35.918 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:12:57,835 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 140.67 5828 15418 -9590 -9590 19.902 19.824 9.1505 1.4559e+05 2024-05-10 00:13:40,787 INFO [main.py:798]
{rank 0/64} MD step = 403800 step time: 00:00:00.363722 Performance: 35.917 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:13:48,722 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 139.57 5686.6 15297 -9610.7 -9610.7 19.907 19.83 9.1542 1.4558e+05 2024-05-10 00:14:27,016 INFO [main.py:798]
{rank 0/64} MD step = 403900 step time: 00:00:00.362825 Performance: 35.918 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:14:34,322 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 138.11 5421.4 15137 -9715.3 -9715.3 19.911 19.835 9.1565 1.4565e+05 2024-05-10 00:15:13,167 INFO [main.py:798]
{rank 0/64} MD step = 404000 step time: 00:00:00.373395 Performance: 35.918 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:15:20,407 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 141.56 5825.5 15515 -9689.3 -9689.3 19.917 19.843 9.1601 1.4567e+05 2024-05-10 00:15:57,017 INFO [main.py:798]
{rank 0/64} MD step = 404100 step time: 00:00:00.350784 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:16:08,267 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 140.38 5568.6 15385 -9816.8 -9816.8 19.923 19.848 9.1619 1.4571e+05 2024-05-10 00:16:48,431 INFO [main.py:798]
{rank 0/64} MD step = 404200 step time: 00:00:00.385726 Performance: 35.918 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:16:57,540 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 138.7 5421.2 15201 -9780 -9780 19.928 19.853 9.1643 1.4576e+05 2024-05-10 00:17:37,528 INFO [main.py:798]
{rank 0/64} MD step = 404300 step time: 00:00:00.366890 Performance: 35.918 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:17:43,904 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 140.06 5737.1 15350 -9613.4 -9613.4 19.934 19.858 9.1668 1.4582e+05 2024-05-10 00:18:21,525 INFO [main.py:798]
{rank 0/64} MD step = 404400 step time: 00:00:00.390414 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:18:32,650 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 140.52 5660.5 15401 -9741 -9741 19.938 19.863 9.1673 1.4583e+05 2024-05-10 00:19:10,478 INFO [main.py:798]
{rank 0/64} MD step = 404500 step time: 00:00:00.387794 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:19:20,402 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 139.98 5631.3 15341 -9710.1 -9710.1 19.944 19.869 9.1689 1.4589e+05 2024-05-10 00:19:58,176 INFO [main.py:798]
{rank 0/64} MD step = 404600 step time: 00:00:00.406748 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:20:05,288 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 140.82 5918.9 15434 -9515.5 -9515.5 19.948 19.873 9.1717 1.4592e+05 2024-05-10 00:20:45,212 INFO [main.py:798]
{rank 0/64} MD step = 404700 step time: 00:00:00.375632 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:20:53,727 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 139.65 5579.8 15306 -9726.5 -9726.5 19.954 19.879 9.1746 1.4594e+05 2024-05-10 00:21:32,016 INFO [main.py:798]
{rank 0/64} MD step = 404800 step time: 00:00:00.374334 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:21:37,328 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 140.68 5740.5 15419 -9678.3 -9678.3 19.958 19.884 9.1754 1.4599e+05 2024-05-10 00:22:15,830 INFO [main.py:798]
{rank 0/64} MD step = 404900 step time: 00:00:00.362538 Performance: 35.920 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:22:25,875 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 142.13 5863.8 15577 -9713.7 -9713.7 19.964 19.888 9.1763 1.4601e+05 2024-05-10 00:23:05,582 INFO [main.py:798]
{rank 0/64} MD step = 405000 step time: 00:00:00.368584 Performance: 35.920 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:23:18,510 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 142.93 5912.1 15665 -9753 -9753 19.968 19.893 9.1789 1.4605e+05 2024-05-10 00:23:59,159 INFO [main.py:798]
{rank 0/64} MD step = 405100 step time: 00:00:00.371333 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:24:10,315 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 139.35 5395.4 15273 -9877.2 -9877.2 19.973 19.899 9.1806 1.4605e+05 2024-05-10 00:24:48,550 INFO [main.py:798]
{rank 0/64} MD step = 405200 step time: 00:00:00.376261 Performance: 35.918 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:24:57,199 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 141.26 5730.4 15482 -9752 -9752 19.979 19.905 9.184 1.4611e+05 2024-05-10 00:25:34,605 INFO [main.py:798]
{rank 0/64} MD step = 405300 step time: 00:00:00.416653 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:25:42,068 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 140.92 5670.5 15445 -9774.6 -9774.6 19.983 19.912 9.1857 1.4613e+05 2024-05-10 00:26:20,769 INFO [main.py:798]
{rank 0/64} MD step = 405400 step time: 00:00:00.393343 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:26:28,217 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 139.07 5556.9 15242 -9685 -9685 19.988 19.917 9.1875 1.4618e+05 2024-05-10 00:27:05,751 INFO [main.py:798]
{rank 0/64} MD step = 405500 step time: 00:00:00.380971 Performance: 35.920 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:27:16,574 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 139.86 5598.9 15329 -9730 -9730 19.993 19.923 9.1895 1.4621e+05 2024-05-10 00:27:55,189 INFO [main.py:798]
{rank 0/64} MD step = 405600 step time: 00:00:00.382711 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-10 00:29:14,161 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 141.98 5841.8 15561 -9719.5 -9719.5 19.997 19.928 9.1891 1.4628e+05 2024-05-10 00:29:50,578 INFO [main.py:798]
{rank 0/64} MD step = 405700 step time: 00:00:00.384571 Performance: 35.907 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 00:30:43,517 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 140.29 5581.4 15375 -9794 -9794 20.002 19.934 9.1901 1.4629e+05 2024-05-10 00:31:56,234 INFO [main.py:798]
{rank 0/64} MD step = 405800 step time: 00:00:00.367363 Performance: 35.893 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:32:03,970 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 140.5 5724.6 15399 -9674.2 -9674.2 20.007 19.938 9.1923 1.4635e+05 2024-05-10 00:32:41,754 INFO [main.py:798]
{rank 0/64} MD step = 405900 step time: 00:00:00.390613 Performance: 35.893 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:32:48,482 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 138.45 5445.6 15174 -9728.2 -9728.2 20.011 19.942 9.1937 1.4636e+05 2024-05-10 00:33:29,185 INFO [main.py:798]
{rank 0/64} MD step = 406000 step time: 00:00:00.368294 Performance: 35.893 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:33:36,091 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 139.19 5609.5 15255 -9645.7 -9645.7 20.017 19.947 9.1968 1.4642e+05 2024-05-10 00:34:14,231 INFO [main.py:798]
{rank 0/64} MD step = 406100 step time: 00:00:00.393338 Performance: 35.894 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:34:22,958 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 140.83 5722.1 15435 -9712.6 -9712.6 20.021 19.952 9.1984 1.4646e+05 2024-05-10 00:35:01,176 INFO [main.py:798]
{rank 0/64} MD step = 406200 step time: 00:00:00.379960 Performance: 35.894 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:35:08,146 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 138.49 5430.1 15179 -9748.6 -9748.6 20.026 19.957 9.2032 1.4649e+05 2024-05-10 00:35:46,273 INFO [main.py:798]
{rank 0/64} MD step = 406300 step time: 00:00:00.384506 Performance: 35.895 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:35:51,746 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 141.51 5699.3 15510 -9810.4 -9810.4 20.03 19.962 9.2045 1.4653e+05 2024-05-10 00:36:31,996 INFO [main.py:798]
{rank 0/64} MD step = 406400 step time: 00:00:00.380710 Performance: 35.895 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:36:38,317 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406400 81280 140.52 5539.3 15401 -9861.4 -9861.4 20.037 19.967 9.207 1.4656e+05 2024-05-10 00:37:18,318 INFO [main.py:798]
{rank 0/64} MD step = 406500 step time: 00:00:00.356350 Performance: 35.896 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:37:53,320 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 139.64 5643.5 15305 -9661.2 -9661.2 20.042 19.972 9.2087 1.4661e+05 2024-05-10 00:38:36,726 INFO [main.py:798]
{rank 0/64} MD step = 406600 step time: 00:00:00.370284 Performance: 35.890 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:38:43,198 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 140.91 5718.9 15444 -9725.4 -9725.4 20.047 19.979 9.2116 1.4667e+05 2024-05-10 00:39:24,811 INFO [main.py:798]
{rank 0/64} MD step = 406700 step time: 00:00:00.336271 Performance: 35.890 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:39:32,553 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 141.04 5715.9 15458 -9742 -9742 20.053 19.985 9.2156 1.4669e+05 2024-05-10 00:40:11,051 INFO [main.py:798]
{rank 0/64} MD step = 406800 step time: 00:00:00.366390 Performance: 35.890 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:40:15,647 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 141.58 5876.6 15518 -9641.1 -9641.1 20.058 19.989 9.217 1.4673e+05 2024-05-10 00:40:57,154 INFO [main.py:798]
{rank 0/64} MD step = 406900 step time: 00:00:00.344710 Performance: 35.891 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:41:03,386 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 139.36 5670.2 15274 -9603.6 -9603.6 20.062 19.995 9.2211 1.4677e+05 2024-05-10 00:41:41,707 INFO [main.py:798]
{rank 0/64} MD step = 407000 step time: 00:00:00.363749 Performance: 35.891 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:41:57,154 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 141.72 5790.7 15533 -9742 -9742 20.069 20.002 9.2235 1.468e+05 2024-05-10 00:42:35,133 INFO [main.py:798]
{rank 0/64} MD step = 407100 step time: 00:00:00.355123 Performance: 35.890 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:42:42,581 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 140.14 5745.2 15359 -9613.8 -9613.8 20.075 20.008 9.2271 1.4685e+05 2024-05-10 00:43:20,190 INFO [main.py:798]
{rank 0/64} MD step = 407200 step time: 00:00:00.394598 Performance: 35.891 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:43:26,504 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 141.04 5710.7 15459 -9747.8 -9747.8 20.078 20.013 9.2298 1.4687e+05 2024-05-10 00:44:06,443 INFO [main.py:798]
{rank 0/64} MD step = 407300 step time: 00:00:00.401592 Performance: 35.891 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:44:15,667 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 141.86 5977 15548 -9570.5 -9570.5 20.082 20.018 9.2319 1.4691e+05 2024-05-10 00:44:54,322 INFO [main.py:798]
{rank 0/64} MD step = 407400 step time: 00:00:00.393050 Performance: 35.891 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:45:00,245 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 141.42 5891.7 15499 -9607.6 -9607.6 20.086 20.022 9.2348 1.4693e+05 2024-05-10 00:45:38,838 INFO [main.py:798]
{rank 0/64} MD step = 407500 step time: 00:00:00.386328 Performance: 35.892 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:45:50,485 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 141.11 5810.2 15465 -9655.3 -9655.3 20.092 20.028 9.2378 1.4698e+05 2024-05-10 00:46:29,635 INFO [main.py:798]
{rank 0/64} MD step = 407600 step time: 00:00:00.384147 Performance: 35.892 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:46:35,878 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 140.79 5765.3 15431 -9665.3 -9665.3 20.098 20.032 9.2401 1.47e+05 2024-05-10 00:47:16,480 INFO [main.py:798]
{rank 0/64} MD step = 407700 step time: 00:00:00.406165 Performance: 35.892 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:47:24,532 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 139.86 5712.1 15329 -9616.8 -9616.8 20.103 20.035 9.2434 1.4705e+05 2024-05-10 00:48:02,447 INFO [main.py:798]
{rank 0/64} MD step = 407800 step time: 00:00:00.382069 Performance: 35.892 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:48:13,881 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 139.61 5672.9 15302 -9628.6 -9628.6 20.108 20.04 9.2467 1.4707e+05 2024-05-10 00:48:50,546 INFO [main.py:798]
{rank 0/64} MD step = 407900 step time: 00:00:00.379990 Performance: 35.892 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:48:57,914 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 138.16 5387.5 15142 -9754.9 -9754.9 20.113 20.044 9.25 1.4711e+05 2024-05-10 00:49:36,818 INFO [main.py:798]
{rank 0/64} MD step = 408000 step time: 00:00:00.398287 Performance: 35.893 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:49:44,276 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 138.05 5495.5 15131 -9635.2 -9635.2 20.119 20.048 9.2502 1.4713e+05 2024-05-10 00:50:22,364 INFO [main.py:798]
{rank 0/64} MD step = 408100 step time: 00:00:00.418438 Performance: 35.893 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:50:28,398 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 139.66 5602.8 15306 -9703.6 -9703.6 20.123 20.054 9.251 1.4717e+05 2024-05-10 00:51:06,877 INFO [main.py:798]
{rank 0/64} MD step = 408200 step time: 00:00:00.419741 Performance: 35.894 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:51:13,517 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 139.34 5635.3 15271 -9636.2 -9636.2 20.129 20.061 9.2528 1.4721e+05 2024-05-10 00:51:53,671 INFO [main.py:798]
{rank 0/64} MD step = 408300 step time: 00:00:00.391573 Performance: 35.894 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:51:59,871 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 141.13 5728.6 15468 -9739 -9739 20.132 20.067 9.2551 1.4724e+05 2024-05-10 00:52:38,855 INFO [main.py:798]
{rank 0/64} MD step = 408400 step time: 00:00:00.392324 Performance: 35.895 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:52:45,706 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 138.47 5407.5 15176 -9768.4 -9768.4 20.136 20.071 9.2575 1.4731e+05 2024-05-10 00:53:24,767 INFO [main.py:798]
{rank 0/64} MD step = 408500 step time: 00:00:00.353233 Performance: 35.895 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:53:30,985 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 139.96 5702.4 15340 -9637.3 -9637.3 20.141 20.077 9.2599 1.4734e+05 2024-05-10 00:54:09,910 INFO [main.py:798]
{rank 0/64} MD step = 408600 step time: 00:00:00.438565 Performance: 35.895 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:54:17,488 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 141.38 5946 15496 -9549.9 -9549.9 20.144 20.083 9.2612 1.4737e+05 2024-05-10 00:54:56,226 INFO [main.py:798]
{rank 0/64} MD step = 408700 step time: 00:00:00.392143 Performance: 35.896 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:55:04,016 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408700 81740 141.31 5953.7 15487 -9533.5 -9533.5 20.15 20.085 9.2645 1.4739e+05 2024-05-10 00:55:42,302 INFO [main.py:798]
{rank 0/64} MD step = 408800 step time: 00:00:00.361006 Performance: 35.896 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:55:48,682 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 139.92 5793.5 15336 -9542.2 -9542.2 20.155 20.089 9.267 1.4745e+05 2024-05-10 00:56:25,762 INFO [main.py:798]
{rank 0/64} MD step = 408900 step time: 00:00:00.359735 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:56:32,715 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 138.91 5458.2 15224 -9766.2 -9766.2 20.162 20.094 9.2684 1.4751e+05 2024-05-10 00:57:09,950 INFO [main.py:798]
{rank 0/64} MD step = 409000 step time: 00:00:00.366762 Performance: 35.898 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:57:16,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409000 81800 139.65 5581.4 15306 -9724.7 -9724.7 20.167 20.099 9.2709 1.4753e+05 2024-05-10 00:57:54,935 INFO [main.py:798]
{rank 0/64} MD step = 409100 step time: 00:00:00.346388 Performance: 35.898 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:58:06,841 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 139.61 5584.1 15301 -9716.9 -9716.9 20.174 20.103 9.2744 1.4755e+05 2024-05-10 00:58:47,598 INFO [main.py:798]
{rank 0/64} MD step = 409200 step time: 00:00:00.381167 Performance: 35.898 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:58:58,926 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 136.47 5277.3 14957 -9679.6 -9679.6 20.178 20.11 9.2774 1.476e+05 2024-05-10 00:59:40,370 INFO [main.py:798]
{rank 0/64} MD step = 409300 step time: 00:00:00.380405 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 00:59:48,604 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 140.69 5607.2 15420 -9812.9 -9812.9 20.185 20.113 9.2779 1.476e+05 2024-05-10 01:00:26,325 INFO [main.py:798]
{rank 0/64} MD step = 409400 step time: 00:00:00.360158 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:00:34,296 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 141.5 5802.1 15509 -9706.5 -9706.5 20.19 20.118 9.2791 1.4767e+05 2024-05-10 01:01:12,568 INFO [main.py:798]
{rank 0/64} MD step = 409500 step time: 00:00:00.354294 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:01:18,433 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 139.48 5586.7 15287 -9700.1 -9700.1 20.195 20.121 9.2811 1.4768e+05 2024-05-10 01:01:59,108 INFO [main.py:798]
{rank 0/64} MD step = 409600 step time: 00:00:00.381900 Performance: 35.898 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:02:07,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409600 81920 139.99 5650.1 15343 -9692.9 -9692.9 20.201 20.126 9.2817 1.4773e+05 2024-05-10 01:02:45,389 INFO [main.py:798]
{rank 0/64} MD step = 409700 step time: 00:00:00.405557 Performance: 35.898 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:02:53,203 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 139.2 5617.2 15256 -9639.1 -9639.1 20.204 20.131 9.2845 1.4773e+05 2024-05-10 01:03:32,673 INFO [main.py:798]
{rank 0/64} MD step = 409800 step time: 00:00:00.379882 Performance: 35.898 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:03:37,781 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 139.27 5679.8 15265 -9584.9 -9584.9 20.209 20.136 9.2884 1.4783e+05 2024-05-10 01:04:18,079 INFO [main.py:798]
{rank 0/64} MD step = 409900 step time: 00:00:00.398496 Performance: 35.899 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:04:26,374 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 139.73 5757.3 15314 -9556.8 -9556.8 20.214 20.143 9.2908 1.4786e+05 2024-05-10 01:05:03,720 INFO [main.py:798]
{rank 0/64} MD step = 410000 step time: 00:00:00.360728 Performance: 35.899 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:05:17,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410000 82000 141.24 5738.6 15480 -9741.2 -9741.2 20.218 20.149 9.2915 1.4789e+05 2024-05-10 01:05:54,900 INFO [main.py:798]
{rank 0/64} MD step = 410100 step time: 00:00:00.344471 Performance: 35.899 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:06:02,515 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 139.9 5514 15333 -9819.3 -9819.3 20.222 20.156 9.295 1.4792e+05 2024-05-10 01:06:41,004 INFO [main.py:798]
{rank 0/64} MD step = 410200 step time: 00:00:00.351940 Performance: 35.899 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:06:48,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410200 82040 140.02 5636.9 15346 -9709.2 -9709.2 20.226 20.161 9.2969 1.4793e+05 2024-05-10 01:07:27,396 INFO [main.py:798]
{rank 0/64} MD step = 410300 step time: 00:00:00.352452 Performance: 35.899 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:07:37,183 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 138.08 5428.8 15134 -9704.7 -9704.7 20.23 20.166 9.3011 1.4801e+05 2024-05-10 01:08:14,867 INFO [main.py:798]
{rank 0/64} MD step = 410400 step time: 00:00:00.345987 Performance: 35.899 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:08:24,450 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 138.46 5468.9 15175 -9706.2 -9706.2 20.235 20.172 9.3046 1.4808e+05 2024-05-10 01:09:04,007 INFO [main.py:798]
{rank 0/64} MD step = 410500 step time: 00:00:00.370395 Performance: 35.899 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:09:17,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410500 82100 140.14 5596.6 15360 -9763.4 -9763.4 20.24 20.176 9.307 1.4809e+05 2024-05-10 01:09:55,224 INFO [main.py:798]
{rank 0/64} MD step = 410600 step time: 00:00:00.358234 Performance: 35.899 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:10:04,990 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 141.07 5679.4 15461 -9781.6 -9781.6 20.243 20.18 9.311 1.4814e+05 2024-05-10 01:10:42,356 INFO [main.py:798]
{rank 0/64} MD step = 410700 step time: 00:00:00.333461 Performance: 35.899 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:10:54,496 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 139.07 5512.5 15242 -9729.5 -9729.5 20.251 20.185 9.3133 1.4819e+05 2024-05-10 01:11:31,313 INFO [main.py:798]
{rank 0/64} MD step = 410800 step time: 00:00:00.383583 Performance: 35.899 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:11:42,106 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 138.96 5665.9 15230 -9564.5 -9564.5 20.255 20.188 9.3147 1.4821e+05 2024-05-10 01:12:24,507 INFO [main.py:798]
{rank 0/64} MD step = 410900 step time: 00:00:00.404547 Performance: 35.898 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:12:33,679 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 139.7 5686.7 15311 -9624.6 -9624.6 20.26 20.193 9.3178 1.4824e+05 2024-05-10 01:13:09,878 INFO [main.py:798]
{rank 0/64} MD step = 411000 step time: 00:00:00.353598 Performance: 35.898 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:13:22,005 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 139.23 5597.2 15259 -9662.1 -9662.1 20.264 20.2 9.3206 1.4827e+05 2024-05-10 01:14:00,705 INFO [main.py:798]
{rank 0/64} MD step = 411100 step time: 00:00:00.400109 Performance: 35.898 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:14:10,705 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 140.32 5698.2 15380 -9681.4 -9681.4 20.267 20.206 9.3216 1.4831e+05 2024-05-10 01:14:50,846 INFO [main.py:798]
{rank 0/64} MD step = 411200 step time: 00:00:00.404717 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:15:00,338 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 139.93 5556.4 15336 -9780.1 -9780.1 20.27 20.211 9.3224 1.4835e+05 2024-05-10 01:15:38,989 INFO [main.py:798]
{rank 0/64} MD step = 411300 step time: 00:00:00.356503 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:15:50,409 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 141.38 5821 15496 -9674.7 -9674.7 20.274 20.218 9.325 1.4838e+05 2024-05-10 01:16:27,225 INFO [main.py:798]
{rank 0/64} MD step = 411400 step time: 00:00:00.395695 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:16:34,954 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 138.37 5558.6 15165 -9606.6 -9606.6 20.279 20.223 9.3266 1.4844e+05 2024-05-10 01:17:12,168 INFO [main.py:798]
{rank 0/64} MD step = 411500 step time: 00:00:00.413398 Performance: 35.898 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:17:23,238 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 137.97 5468.6 15121 -9652.7 -9652.7 20.284 20.229 9.3292 1.4848e+05 2024-05-10 01:18:01,348 INFO [main.py:798]
{rank 0/64} MD step = 411600 step time: 00:00:00.419614 Performance: 35.898 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:18:09,348 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 139.51 5624.9 15291 -9665.6 -9665.6 20.288 20.233 9.3312 1.4854e+05 2024-05-10 01:18:46,937 INFO [main.py:798]
{rank 0/64} MD step = 411700 step time: 00:00:00.377337 Performance: 35.898 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:18:54,291 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 140.86 5804.5 15439 -9634.1 -9634.1 20.293 20.238 9.3319 1.4858e+05 2024-05-10 01:19:32,205 INFO [main.py:798]
{rank 0/64} MD step = 411800 step time: 00:00:00.410373 Performance: 35.899 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:19:41,541 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 139.63 5679.1 15303 -9624.3 -9624.3 20.298 20.24 9.3335 1.4861e+05 2024-05-10 01:20:19,336 INFO [main.py:798]
{rank 0/64} MD step = 411900 step time: 00:00:00.422711 Performance: 35.899 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:20:25,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411900 82380 141.58 5810.7 15517 -9706.4 -9706.4 20.305 20.245 9.3368 1.4866e+05 2024-05-10 01:21:05,130 INFO [main.py:798]
{rank 0/64} MD step = 412000 step time: 00:00:00.354666 Performance: 35.899 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:21:16,428 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 141.31 5869.5 15488 -9618.2 -9618.2 20.309 20.25 9.3384 1.4871e+05 2024-05-10 01:21:53,764 INFO [main.py:798]
{rank 0/64} MD step = 412100 step time: 00:00:00.410932 Performance: 35.899 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:21:59,920 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 139.22 5588.8 15259 -9670 -9670 20.314 20.254 9.3393 1.4871e+05 2024-05-10 01:22:38,983 INFO [main.py:798]
{rank 0/64} MD step = 412200 step time: 00:00:00.380492 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:22:46,307 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 136.86 5326.1 15000 -9673.5 -9673.5 20.32 20.258 9.3423 1.4875e+05 2024-05-10 01:23:24,456 INFO [main.py:798]
{rank 0/64} MD step = 412300 step time: 00:00:00.391510 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:23:32,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412300 82460 141.57 5851 15516 -9664.7 -9664.7 20.326 20.261 9.3471 1.4878e+05 2024-05-10 01:24:12,487 INFO [main.py:798]
{rank 0/64} MD step = 412400 step time: 00:00:00.396422 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:24:21,338 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 141.56 5921.6 15515 -9593.9 -9593.9 20.332 20.266 9.351 1.4883e+05 2024-05-10 01:25:01,193 INFO [main.py:798]
{rank 0/64} MD step = 412500 step time: 00:00:00.398172 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:25:18,738 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 138.79 5436 15212 -9775.6 -9775.6 20.337 20.271 9.3549 1.4884e+05 2024-05-10 01:25:57,132 INFO [main.py:798]
{rank 0/64} MD step = 412600 step time: 00:00:00.371825 Performance: 35.899 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:26:06,775 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 139.79 5656.3 15321 -9665.2 -9665.2 20.342 20.277 9.3569 1.4886e+05 2024-05-10 01:26:43,593 INFO [main.py:798]
{rank 0/64} MD step = 412700 step time: 00:00:00.389258 Performance: 35.899 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:26:53,738 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 140.03 5794.7 15348 -9553.2 -9553.2 20.348 20.283 9.3599 1.4891e+05 2024-05-10 01:27:32,982 INFO [main.py:798]
{rank 0/64} MD step = 412800 step time: 00:00:00.400490 Performance: 35.899 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:27:39,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412800 82560 140.75 5751.8 15426 -9674.6 -9674.6 20.352 20.289 9.3617 1.4894e+05 2024-05-10 01:28:19,303 INFO [main.py:798]
{rank 0/64} MD step = 412900 step time: 00:00:00.376028 Performance: 35.899 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:28:32,435 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 141.04 5630.2 15458 -9827.9 -9827.9 20.357 20.294 9.3652 1.49e+05 2024-05-10 01:29:09,882 INFO [main.py:798]
{rank 0/64} MD step = 413000 step time: 00:00:00.387664 Performance: 35.899 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:29:17,462 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 137.92 5379.6 15117 -9737.1 -9737.1 20.362 20.299 9.3668 1.49e+05 2024-05-10 01:29:54,621 INFO [main.py:798]
{rank 0/64} MD step = 413100 step time: 00:00:00.375211 Performance: 35.899 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:30:04,767 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 142.6 5930.1 15629 -9698.6 -9698.6 20.366 20.306 9.3695 1.4908e+05 2024-05-10 01:30:42,988 INFO [main.py:798]
{rank 0/64} MD step = 413200 step time: 00:00:00.403567 Performance: 35.899 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:30:50,684 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 140.18 5506.8 15364 -9857.4 -9857.4 20.371 20.312 9.3712 1.4906e+05 2024-05-10 01:31:28,580 INFO [main.py:798]
{rank 0/64} MD step = 413300 step time: 00:00:00.429723 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:31:35,860 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 140.61 5732.5 15411 -9678.1 -9678.1 20.376 20.316 9.3734 1.4915e+05 2024-05-10 01:32:13,756 INFO [main.py:798]
{rank 0/64} MD step = 413400 step time: 00:00:00.397697 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:32:23,478 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 141.03 5770.4 15457 -9686.8 -9686.8 20.38 20.322 9.3743 1.4918e+05 2024-05-10 01:33:00,093 INFO [main.py:798]
{rank 0/64} MD step = 413500 step time: 00:00:00.405957 Performance: 35.901 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:33:12,260 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 139.6 5530.5 15301 -9770.3 -9770.3 20.386 20.326 9.3752 1.4921e+05 2024-05-10 01:33:50,039 INFO [main.py:798]
{rank 0/64} MD step = 413600 step time: 00:00:00.410554 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:34:03,004 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 140.49 5579 15398 -9818.6 -9818.6 20.392 20.33 9.3789 1.4923e+05 2024-05-10 01:34:40,388 INFO [main.py:798]
{rank 0/64} MD step = 413700 step time: 00:00:00.346078 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:34:47,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413700 82740 138.22 5501.5 15149 -9647.9 -9647.9 20.396 20.334 9.3793 1.4925e+05 2024-05-10 01:35:25,801 INFO [main.py:798]
{rank 0/64} MD step = 413800 step time: 00:00:00.378449 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:35:33,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413800 82760 141.08 5761.9 15463 -9700.7 -9700.7 20.399 20.338 9.3796 1.4928e+05 2024-05-10 01:36:12,997 INFO [main.py:798]
{rank 0/64} MD step = 413900 step time: 00:00:00.387993 Performance: 35.901 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:36:21,942 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 138.68 5553 15200 -9646.5 -9646.5 20.404 20.341 9.3827 1.4935e+05 2024-05-10 01:37:00,906 INFO [main.py:798]
{rank 0/64} MD step = 414000 step time: 00:00:00.368930 Performance: 35.901 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:37:11,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414000 82800 140.56 5865.1 15406 -9540.9 -9540.9 20.409 20.347 9.386 1.4937e+05 2024-05-10 01:37:50,286 INFO [main.py:798]
{rank 0/64} MD step = 414100 step time: 00:00:00.399009 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:37:58,725 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 142.46 5885.5 15614 -9728.1 -9728.1 20.413 20.353 9.3885 1.494e+05 2024-05-10 01:38:37,387 INFO [main.py:798]
{rank 0/64} MD step = 414200 step time: 00:00:00.391137 Performance: 35.901 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:38:51,902 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 138.67 5476.9 15198 -9721 -9721 20.419 20.358 9.3903 1.4943e+05 2024-05-10 01:39:29,513 INFO [main.py:798]
{rank 0/64} MD step = 414300 step time: 00:00:00.343101 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:39:39,871 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 140.81 5816.4 15433 -9616.7 -9616.7 20.423 20.363 9.3918 1.4945e+05 2024-05-10 01:40:19,422 INFO [main.py:798]
{rank 0/64} MD step = 414400 step time: 00:00:00.356282 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:40:43,041 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 140.13 5773.9 15358 -9584.6 -9584.6 20.427 20.368 9.3942 1.495e+05 2024-05-10 01:41:21,238 INFO [main.py:798]
{rank 0/64} MD step = 414500 step time: 00:00:00.381922 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:41:28,347 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 140.63 5683 15413 -9730.3 -9730.3 20.431 20.372 9.3982 1.4952e+05 2024-05-10 01:42:06,900 INFO [main.py:798]
{rank 0/64} MD step = 414600 step time: 00:00:00.366580 Performance: 35.898 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:42:11,763 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 139.4 5541.5 15278 -9736.7 -9736.7 20.437 20.379 9.4005 1.4953e+05 2024-05-10 01:42:51,745 INFO [main.py:798]
{rank 0/64} MD step = 414700 step time: 00:00:00.398810 Performance: 35.898 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:43:00,892 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 142.04 5849.7 15568 -9717.9 -9717.9 20.441 20.384 9.4026 1.4959e+05 2024-05-10 01:43:38,413 INFO [main.py:798]
{rank 0/64} MD step = 414800 step time: 00:00:00.401499 Performance: 35.898 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:43:45,316 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 140.4 5660.5 15388 -9727.9 -9727.9 20.446 20.387 9.4066 1.4963e+05 2024-05-10 01:44:24,051 INFO [main.py:798]
{rank 0/64} MD step = 414900 step time: 00:00:00.408627 Performance: 35.899 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:44:31,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414900 82980 139.05 5412.7 15240 -9827.1 -9827.1 20.451 20.391 9.4081 1.4965e+05 2024-05-10 01:45:09,476 INFO [main.py:798]
{rank 0/64} MD step = 415000 step time: 00:00:00.405261 Performance: 35.899 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:45:16,628 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 141.17 5712.4 15473 -9760.4 -9760.4 20.455 20.395 9.41 1.4971e+05 2024-05-10 01:45:54,834 INFO [main.py:798]
{rank 0/64} MD step = 415100 step time: 00:00:00.381942 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:46:01,196 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 141.29 5912.6 15486 -9573.4 -9573.4 20.46 20.402 9.4116 1.4977e+05 2024-05-10 01:46:40,822 INFO [main.py:798]
{rank 0/64} MD step = 415200 step time: 00:00:00.371135 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:46:49,247 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 138.08 5580.4 15133 -9552.9 -9552.9 20.464 20.408 9.4132 1.4978e+05 2024-05-10 01:47:27,985 INFO [main.py:798]
{rank 0/64} MD step = 415300 step time: 00:00:00.401675 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:47:35,339 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 139.71 5591.6 15312 -9720.6 -9720.6 20.469 20.413 9.4135 1.4981e+05 2024-05-10 01:48:15,103 INFO [main.py:798]
{rank 0/64} MD step = 415400 step time: 00:00:00.385960 Performance: 35.901 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:48:22,287 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 139.61 5493.7 15302 -9807.9 -9807.9 20.475 20.418 9.4144 1.4985e+05 2024-05-10 01:48:59,928 INFO [main.py:798]
{rank 0/64} MD step = 415500 step time: 00:00:00.415101 Performance: 35.901 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:49:09,405 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415500 83100 140.44 5774.2 15393 -9618.6 -9618.6 20.481 20.423 9.4164 1.499e+05 2024-05-10 01:49:48,218 INFO [main.py:798]
{rank 0/64} MD step = 415600 step time: 00:00:00.367605 Performance: 35.901 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-10 01:50:43,856 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 139.82 5655.4 15325 -9669.1 -9669.1 20.484 20.429 9.4192 1.4994e+05 2024-05-10 01:51:21,991 INFO [main.py:798]
{rank 0/64} MD step = 415700 step time: 00:00:00.358016 Performance: 35.893 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 01:52:58,758 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 140.79 5823 15431 -9607.9 -9607.9 20.49 20.433 9.4228 1.4995e+05 2024-05-10 01:53:36,687 INFO [main.py:798]
{rank 0/64} MD step = 415800 step time: 00:00:00.384553 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-10 01:54:22,109 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 140.12 5793.8 15357 -9563.6 -9563.6 20.495 20.438 9.4225 1.5001e+05 2024-05-10 01:54:57,642 INFO [main.py:798]
{rank 0/64} MD step = 415900 step time: 00:00:00.332545 Performance: 35.872 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-10 01:55:23,638 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 141.65 5937.6 15525 -9587 -9587 20.5 20.444 9.4242 1.5004e+05 2024-05-10 01:56:02,131 INFO [main.py:798]
{rank 0/64} MD step = 416000 step time: 00:00:00.347213 Performance: 35.869 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-10 01:56:56,443 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 140.67 5781.8 15417 -9635.4 -9635.4 20.503 20.45 9.4261 1.501e+05 2024-05-10 01:57:36,305 INFO [main.py:798]
{rank 0/64} MD step = 416100 step time: 00:00:00.358003 Performance: 35.860 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-10 01:58:17,600 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 138.06 5520.4 15132 -9611.6 -9611.6 20.509 20.457 9.4297 1.5013e+05 2024-05-10 01:58:56,012 INFO [main.py:798]
{rank 0/64} MD step = 416200 step time: 00:00:00.379103 Performance: 35.855 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-10 01:59:45,045 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 139.98 5722.2 15342 -9620.1 -9620.1 20.514 20.46 9.4326 1.5015e+05 2024-05-10 02:00:20,813 INFO [main.py:798]
{rank 0/64} MD step = 416300 step time: 00:00:00.347556 Performance: 35.848 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-10 02:00:50,370 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 139.64 5505.8 15304 -9798.4 -9798.4 20.521 20.465 9.4328 1.5017e+05 2024-05-10 02:01:30,913 INFO [main.py:798]
{rank 0/64} MD step = 416400 step time: 00:00:00.410752 Performance: 35.844 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-10 02:01:55,690 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 141.84 5901.2 15545 -9644.2 -9644.2 20.527 20.47 9.4361 1.502e+05 2024-05-10 02:02:35,308 INFO [main.py:798]
{rank 0/64} MD step = 416500 step time: 00:00:00.391818 Performance: 35.841 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-10 02:03:08,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416500 83300 140.09 5580.7 15354 -9773.1 -9773.1 20.532 20.475 9.4381 1.5024e+05 2024-05-10 02:03:46,580 INFO [main.py:798]
{rank 0/64} MD step = 416600 step time: 00:00:00.338423 Performance: 35.837 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-10 02:04:30,187 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 137.78 5490.5 15101 -9610.1 -9610.1 20.537 20.478 9.4408 1.5029e+05 2024-05-10 02:05:14,754 INFO [main.py:798]
{rank 0/64} MD step = 416700 step time: 00:00:00.341859 Performance: 35.830 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-10 02:05:53,867 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 143.76 6037.5 15757 -9719.1 -9719.1 20.543 20.485 9.4439 1.5031e+05 2024-05-10 02:06:39,789 INFO [main.py:798]
{rank 0/64} MD step = 416800 step time: 00:00:00.356186 Performance: 35.824 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-10 02:07:21,458 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 141.45 5859.3 15503 -9644.2 -9644.2 20.548 20.49 9.4462 1.5035e+05 2024-05-10 02:08:01,060 INFO [main.py:798]
{rank 0/64} MD step = 416900 step time: 00:00:00.354577 Performance: 35.818 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-10 02:08:27,526 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 139.13 5649.9 15249 -9598.6 -9598.6 20.552 20.495 9.4491 1.5038e+05 2024-05-10 02:09:31,807 INFO [main.py:798]
{rank 0/64} MD step = 417000 step time: 00:00:00.383445 Performance: 35.810 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-10 02:10:05,769 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 140.23 5753.8 15369 -9615.7 -9615.7 20.555 20.5 9.4525 1.5045e+05 2024-05-10 02:10:44,871 INFO [main.py:798]
{rank 0/64} MD step = 417100 step time: 00:00:00.339110 Performance: 35.806 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-10 02:12:09,439 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 140.76 5842.5 15427 -9584.4 -9584.4 20.56 20.506 9.4549 1.5049e+05 2024-05-10 02:13:10,465 INFO [main.py:798]
{rank 0/64} MD step = 417200 step time: 00:00:00.349166 Performance: 35.788 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 02:14:35,401 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 139.09 5582.7 15245 -9662 -9662 20.563 20.512 9.4555 1.5055e+05 2024-05-10 02:15:11,018 INFO [main.py:798]
{rank 0/64} MD step = 417300 step time: 00:00:00.344826 Performance: 35.776 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 02:15:41,124 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 140.37 5740 15385 -9644.8 -9644.8 20.569 20.517 9.4581 1.5059e+05 2024-05-10 02:16:36,100 INFO [main.py:798]
{rank 0/64} MD step = 417400 step time: 00:00:00.339355 Performance: 35.769 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 02:17:49,846 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 141.5 5782.6 15508 -9725.8 -9725.8 20.575 20.521 9.4608 1.5063e+05 2024-05-10 02:18:29,192 INFO [main.py:798]
{rank 0/64} MD step = 417500 step time: 00:00:00.346240 Performance: 35.758 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 02:19:53,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417500 83500 140.5 5669.3 15399 -9729.7 -9729.7 20.58 20.526 9.4648 1.5066e+05 2024-05-10 02:20:39,029 INFO [main.py:798]
{rank 0/64} MD step = 417600 step time: 00:00:00.380283 Performance: 35.743 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-10 02:22:36,296 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 138.25 5430.8 15152 -9721.4 -9721.4 20.584 20.531 9.4668 1.5069e+05 2024-05-10 02:23:16,160 INFO [main.py:798]
{rank 0/64} MD step = 417700 step time: 00:00:00.387965 Performance: 35.724 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 02:25:28,809 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 139.4 5455.1 15278 -9823.4 -9823.4 20.591 20.535 9.4681 1.5072e+05 2024-05-10 02:26:07,684 INFO [main.py:798]
{rank 0/64} MD step = 417800 step time: 00:00:00.365982 Performance: 35.702 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 02:27:19,656 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 138.18 5408.2 15144 -9736 -9736 20.596 20.543 9.4702 1.5079e+05 2024-05-10 02:29:13,348 INFO [main.py:798]
{rank 0/64} MD step = 417900 step time: 00:00:00.399429 Performance: 35.678 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 02:30:05,221 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 140.84 5741.6 15437 -9695 -9695 20.603 20.546 9.4722 1.5085e+05 2024-05-10 02:30:47,805 INFO [main.py:798]
{rank 0/64} MD step = 418000 step time: 00:00:00.382050 Performance: 35.670 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 02:32:42,404 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 140.85 5744.1 15437 -9693.3 -9693.3 20.608 20.551 9.4739 1.5085e+05 2024-05-10 02:33:48,908 INFO [main.py:798]
{rank 0/64} MD step = 418100 step time: 00:00:00.405022 Performance: 35.647 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 02:35:13,714 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 138.62 5573.7 15193 -9618.9 -9618.9 20.612 20.556 9.4771 1.5087e+05 2024-05-10 02:35:51,909 INFO [main.py:798]
{rank 0/64} MD step = 418200 step time: 00:00:00.381548 Performance: 35.633 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 02:37:37,386 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 139.4 5615.7 15278 -9662.5 -9662.5 20.614 20.56 9.4788 1.5091e+05 2024-05-10 02:38:12,306 INFO [main.py:798]
{rank 0/64} MD step = 418300 step time: 00:00:00.359138 Performance: 35.617 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 02:39:29,160 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 138.78 5530 15210 -9680.1 -9680.1 20.621 20.564 9.4792 1.5095e+05 2024-05-10 02:40:26,857 INFO [main.py:798]
{rank 0/64} MD step = 418400 step time: 00:00:00.397621 Performance: 35.602 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 02:41:34,158 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 139.64 5592.5 15305 -9712.5 -9712.5 20.626 20.57 9.4815 1.5097e+05 2024-05-10 02:42:20,762 INFO [main.py:798]
{rank 0/64} MD step = 418500 step time: 00:00:00.367073 Performance: 35.591 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 02:43:15,890 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 140.85 5719.8 15438 -9718 -9718 20.63 20.574 9.4838 1.51e+05 2024-05-10 02:43:55,930 INFO [main.py:798]
{rank 0/64} MD step = 418600 step time: 00:00:00.399996 Performance: 35.583 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-10 02:44:43,487 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 140.37 5720.4 15385 -9664.4 -9664.4 20.636 20.578 9.4866 1.5104e+05 2024-05-10 02:45:50,969 INFO [main.py:798]
{rank 0/64} MD step = 418700 step time: 00:00:00.360979 Performance: 35.571 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 02:46:48,294 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 140.81 5776.9 15433 -9656.3 -9656.3 20.641 20.583 9.4884 1.5109e+05 2024-05-10 02:47:27,262 INFO [main.py:798]
{rank 0/64} MD step = 418800 step time: 00:00:00.376174 Performance: 35.563 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 02:48:45,595 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 136.77 5342.1 14990 -9648.3 -9648.3 20.644 20.588 9.4923 1.511e+05 2024-05-10 02:49:45,904 INFO [main.py:798]
{rank 0/64} MD step = 418900 step time: 00:00:00.336467 Performance: 35.547 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 02:51:35,203 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 139.57 5690.8 15297 -9606.4 -9606.4 20.65 20.594 9.4953 1.5113e+05 2024-05-10 02:52:12,992 INFO [main.py:798]
{rank 0/64} MD step = 419000 step time: 00:00:00.358587 Performance: 35.530 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 02:54:25,276 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 139.08 5664.4 15244 -9579.2 -9579.2 20.656 20.6 9.4988 1.5121e+05 2024-05-10 02:55:01,122 INFO [main.py:798]
{rank 0/64} MD step = 419100 step time: 00:00:00.388664 Performance: 35.509 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 02:55:55,747 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 141.22 5776.7 15477 -9700.8 -9700.8 20.659 20.604 9.5001 1.512e+05 2024-05-10 02:56:35,410 INFO [main.py:798]
{rank 0/64} MD step = 419200 step time: 00:00:00.402329 Performance: 35.501 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:57:07,515 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 141.79 5907.3 15541 -9633.5 -9633.5 20.664 20.608 9.5004 1.5124e+05 2024-05-10 02:57:44,832 INFO [main.py:798]
{rank 0/64} MD step = 419300 step time: 00:00:00.345163 Performance: 35.497 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:58:35,113 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 138.05 5467.3 15130 -9663.1 -9663.1 20.669 20.612 9.5027 1.5127e+05 2024-05-10 02:59:12,725 INFO [main.py:798]
{rank 0/64} MD step = 419400 step time: 00:00:00.325928 Performance: 35.491 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:59:31,331 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 141.44 5950.4 15502 -9552 -9552 20.674 20.616 9.5055 1.5133e+05 2024-05-10 03:00:11,698 INFO [main.py:798]
{rank 0/64} MD step = 419500 step time: 00:00:00.410033 Performance: 35.489 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 03:00:18,066 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 142.1 5755.6 15574 -9818.3 -9818.3 20.679 20.619 9.5074 1.5134e+05 2024-05-10 03:00:56,142 INFO [main.py:798]
{rank 0/64} MD step = 419600 step time: 00:00:00.364321 Performance: 35.489 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 03:01:07,382 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 138.87 5495.5 15221 -9725.3 -9725.3 20.686 20.624 9.5088 1.5139e+05 2024-05-10 03:01:44,478 INFO [main.py:798]
{rank 0/64} MD step = 419700 step time: 00:00:00.405733 Performance: 35.490 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 03:01:56,386 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 139.75 5578.5 15317 -9738.6 -9738.6 20.69 20.63 9.5119 1.5145e+05 2024-05-10 03:02:34,860 INFO [main.py:798]
{rank 0/64} MD step = 419800 step time: 00:00:00.404799 Performance: 35.489 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 03:02:41,656 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 140 5621.3 15344 -9722.5 -9722.5 20.698 20.635 9.5154 1.5146e+05 2024-05-10 03:03:19,236 INFO [main.py:798]
{rank 0/64} MD step = 419900 step time: 00:00:00.379061 Performance: 35.490 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 03:03:30,253 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 139.69 5514.1 15310 -9795.9 -9795.9 20.701 20.641 9.5174 1.5151e+05 2024-05-10 03:04:08,422 INFO [main.py:798]
{rank 0/64} MD step = 420000 step time: 00:00:00.369003 Performance: 35.490 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 03:05:08,474 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 138.27 5211.3 15155 -9943.4 -9943.4 20.705 20.647 9.5201 1.5152e+05 2024-05-10 03:05:46,759 INFO [main.py:798]
{rank 0/64} MD step = 420100 step time: 00:00:00.442501 Performance: 35.481 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 03:05:54,133 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 139.95 5722.7 15339 -9616 -9616 20.709 20.654 9.521 1.5159e+05 2024-05-10 03:06:32,437 INFO [main.py:798]
{rank 0/64} MD step = 420200 step time: 00:00:00.419496 Performance: 35.482 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 03:06:44,008 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 139.17 5483.8 15254 -9769.7 -9769.7 20.715 20.661 9.5231 1.5162e+05 2024-05-10 03:07:22,972 INFO [main.py:798]
{rank 0/64} MD step = 420300 step time: 00:00:00.409689 Performance: 35.481 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 03:07:45,804 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 141.31 5821 15488 -9666.8 -9666.8 20.72 20.665 9.5237 1.5166e+05 2024-05-10 03:08:24,129 INFO [main.py:798]
{rank 0/64} MD step = 420400 step time: 00:00:00.376736 Performance: 35.479 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 03:08:34,542 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 140.57 5749.9 15407 -9657.2 -9657.2 20.725 20.669 9.5272 1.5169e+05 2024-05-10 03:09:12,376 INFO [main.py:798]
{rank 0/64} MD step = 420500 step time: 00:00:00.350453 Performance: 35.479 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 03:09:21,510 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 138.75 5599.8 15208 -9607.9 -9607.9 20.73 20.672 9.5294 1.5174e+05 2024-05-10 03:09:59,512 INFO [main.py:798]
{rank 0/64} MD step = 420600 step time: 00:00:00.372093 Performance: 35.480 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 03:10:15,230 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 141.35 5786 15492 -9705.9 -9705.9 20.733 20.676 9.5335 1.5176e+05 2024-05-10 03:10:55,192 INFO [main.py:798]
{rank 0/64} MD step = 420700 step time: 00:00:00.417797 Performance: 35.478 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 03:11:16,850 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 140.27 5700.3 15374 -9673.7 -9673.7 20.738 20.679 9.5359 1.5183e+05 2024-05-10 03:11:55,884 INFO [main.py:798]
{rank 0/64} MD step = 420800 step time: 00:00:00.407125 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:12:11,472 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 138.79 5635.6 15211 -9575.8 -9575.8 20.741 20.684 9.5385 1.5184e+05 2024-05-10 03:12:53,017 INFO [main.py:798]
{rank 0/64} MD step = 420900 step time: 00:00:00.402278 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:13:05,793 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 140.63 5819.4 15413 -9594 -9594 20.746 20.69 9.5389 1.5183e+05 2024-05-10 03:13:45,466 INFO [main.py:798]
{rank 0/64} MD step = 421000 step time: 00:00:00.384468 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:13:54,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421000 84200 139.58 5602.6 15298 -9695 -9695 20.75 20.695 9.5419 1.5188e+05 2024-05-10 03:14:32,510 INFO [main.py:798]
{rank 0/64} MD step = 421100 step time: 00:00:00.359438 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:14:39,188 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 139.71 5618 15312 -9694.2 -9694.2 20.757 20.7 9.5426 1.5189e+05 2024-05-10 03:15:21,286 INFO [main.py:798]
{rank 0/64} MD step = 421200 step time: 00:00:00.387749 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:15:28,058 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 141.09 5791.6 15464 -9672.3 -9672.3 20.761 20.707 9.5452 1.5195e+05 2024-05-10 03:16:06,887 INFO [main.py:798]
{rank 0/64} MD step = 421300 step time: 00:00:00.411160 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:16:17,687 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 141.73 5735 15534 -9799.1 -9799.1 20.766 20.712 9.5487 1.5197e+05 2024-05-10 03:16:55,981 INFO [main.py:798]
{rank 0/64} MD step = 421400 step time: 00:00:00.403228 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:17:06,272 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 137.01 5377 15016 -9639.3 -9639.3 20.769 20.718 9.5516 1.52e+05 2024-05-10 03:17:44,253 INFO [main.py:798]
{rank 0/64} MD step = 421500 step time: 00:00:00.378735 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:17:52,567 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 139.76 5673.2 15317 -9644.3 -9644.3 20.774 20.723 9.5544 1.5203e+05 2024-05-10 03:18:31,141 INFO [main.py:798]
{rank 0/64} MD step = 421600 step time: 00:00:00.382817 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:18:38,008 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 139.48 5544.1 15287 -9742.7 -9742.7 20.779 20.728 9.5556 1.5205e+05 2024-05-10 03:19:15,059 INFO [main.py:798]
{rank 0/64} MD step = 421700 step time: 00:00:00.421412 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:19:32,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421700 84340 141.58 5852.1 15518 -9665.7 -9665.7 20.783 20.734 9.5578 1.5208e+05 2024-05-10 03:20:10,867 INFO [main.py:798]
{rank 0/64} MD step = 421800 step time: 00:00:00.392220 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:20:18,167 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 140.57 5671.1 15406 -9735.3 -9735.3 20.787 20.74 9.5593 1.5211e+05 2024-05-10 03:20:56,822 INFO [main.py:798]
{rank 0/64} MD step = 421900 step time: 00:00:00.392248 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:21:02,755 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 141.31 5741.3 15488 -9746.9 -9746.9 20.791 20.746 9.5615 1.5216e+05 2024-05-10 03:21:44,080 INFO [main.py:798]
{rank 0/64} MD step = 422000 step time: 00:00:00.381358 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:21:54,114 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 140.17 5734.4 15362 -9627.9 -9627.9 20.797 20.751 9.5637 1.522e+05 2024-05-10 03:22:33,626 INFO [main.py:798]
{rank 0/64} MD step = 422100 step time: 00:00:00.374033 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:22:40,454 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 141 5797.4 15454 -9656.7 -9656.7 20.8 20.755 9.5665 1.5224e+05 2024-05-10 03:23:20,626 INFO [main.py:798]
{rank 0/64} MD step = 422200 step time: 00:00:00.395462 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:23:32,270 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 138.18 5428.4 15145 -9716.6 -9716.6 20.807 20.759 9.5694 1.5228e+05 2024-05-10 03:24:09,753 INFO [main.py:798]
{rank 0/64} MD step = 422300 step time: 00:00:00.387002 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:24:21,112 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 139.75 5489.2 15317 -9827.6 -9827.6 20.811 20.762 9.5713 1.5232e+05 2024-05-10 03:24:59,814 INFO [main.py:798]
{rank 0/64} MD step = 422400 step time: 00:00:00.389819 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:25:07,351 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 143.02 5952.2 15675 -9722.6 -9722.6 20.817 20.766 9.5729 1.5236e+05 2024-05-10 03:25:44,874 INFO [main.py:798]
{rank 0/64} MD step = 422500 step time: 00:00:00.376996 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:25:51,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422500 84500 141.57 5848.9 15516 -9667.1 -9667.1 20.821 20.769 9.5747 1.524e+05 2024-05-10 03:26:33,550 INFO [main.py:798]
{rank 0/64} MD step = 422600 step time: 00:00:00.365150 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:26:45,191 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 139.44 5694.1 15283 -9589.1 -9589.1 20.826 20.774 9.5779 1.5242e+05 2024-05-10 03:27:23,276 INFO [main.py:798]
{rank 0/64} MD step = 422700 step time: 00:00:00.362337 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:27:45,471 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 143.2 6055.5 15695 -9639.3 -9639.3 20.831 20.778 9.5805 1.5248e+05 2024-05-10 03:28:24,723 INFO [main.py:798]
{rank 0/64} MD step = 422800 step time: 00:00:00.378248 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:28:36,688 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 140.49 5735.7 15398 -9662 -9662 20.836 20.783 9.584 1.5252e+05 2024-05-10 03:29:18,326 INFO [main.py:798]
{rank 0/64} MD step = 422900 step time: 00:00:00.392935 Performance: 35.473 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:29:25,647 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 140.89 5819.1 15442 -9622.7 -9622.7 20.84 20.785 9.5874 1.5256e+05 2024-05-10 03:30:03,646 INFO [main.py:798]
{rank 0/64} MD step = 423000 step time: 00:00:00.371921 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:30:11,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423000 84600 139.82 5635.3 15325 -9689.4 -9689.4 20.846 20.79 9.5912 1.5256e+05 2024-05-10 03:30:49,861 INFO [main.py:798]
{rank 0/64} MD step = 423100 step time: 00:00:00.372706 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:31:26,227 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 140.01 5678.2 15346 -9667.5 -9667.5 20.85 20.793 9.5942 1.5264e+05 2024-05-10 03:32:04,589 INFO [main.py:798]
{rank 0/64} MD step = 423200 step time: 00:00:00.396678 Performance: 35.470 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:32:17,619 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 139.3 5636 15267 -9631.3 -9631.3 20.854 20.8 9.5955 1.5266e+05 2024-05-10 03:32:56,658 INFO [main.py:798]
{rank 0/64} MD step = 423300 step time: 00:00:00.391804 Performance: 35.469 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:33:04,416 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 138 5524.9 15125 -9599.8 -9599.8 20.862 20.806 9.5954 1.5272e+05 2024-05-10 03:33:43,591 INFO [main.py:798]
{rank 0/64} MD step = 423400 step time: 00:00:00.394264 Performance: 35.469 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:33:51,936 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 141.51 5857 15509 -9652.2 -9652.2 20.868 20.812 9.5979 1.5276e+05 2024-05-10 03:34:28,988 INFO [main.py:798]
{rank 0/64} MD step = 423500 step time: 00:00:00.368673 Performance: 35.470 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:34:37,715 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 141.44 5722.7 15502 -9779.7 -9779.7 20.873 20.816 9.603 1.5279e+05 2024-05-10 03:35:19,007 INFO [main.py:798]
{rank 0/64} MD step = 423600 step time: 00:00:00.421038 Performance: 35.470 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:35:27,683 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 141.92 5746.4 15554 -9808 -9808 20.879 20.821 9.6041 1.5282e+05 2024-05-10 03:36:07,777 INFO [main.py:798]
{rank 0/64} MD step = 423700 step time: 00:00:00.411742 Performance: 35.470 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:36:15,303 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 139.51 5647.3 15290 -9642.6 -9642.6 20.886 20.827 9.606 1.5288e+05 2024-05-10 03:36:53,420 INFO [main.py:798]
{rank 0/64} MD step = 423800 step time: 00:00:00.368791 Performance: 35.470 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:37:00,179 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 140.23 5746.6 15369 -9622.4 -9622.4 20.894 20.831 9.6079 1.5288e+05 2024-05-10 03:37:38,418 INFO [main.py:798]
{rank 0/64} MD step = 423900 step time: 00:00:00.400208 Performance: 35.471 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:37:46,988 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 139 5401.2 15235 -9833.4 -9833.4 20.9 20.836 9.6099 1.5292e+05 2024-05-10 03:38:25,922 INFO [main.py:798]
{rank 0/64} MD step = 424000 step time: 00:00:00.387487 Performance: 35.471 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:38:38,875 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 142.04 5854.8 15567 -9712.7 -9712.7 20.905 20.842 9.6141 1.5297e+05 2024-05-10 03:39:18,698 INFO [main.py:798]
{rank 0/64} MD step = 424100 step time: 00:00:00.385884 Performance: 35.470 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:39:26,303 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 138.21 5360.4 15148 -9787.4 -9787.4 20.909 20.847 9.6172 1.5299e+05 2024-05-10 03:40:03,737 INFO [main.py:798]
{rank 0/64} MD step = 424200 step time: 00:00:00.347948 Performance: 35.471 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:40:11,388 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 139.92 5564.5 15335 -9770.4 -9770.4 20.912 20.853 9.618 1.5304e+05 2024-05-10 03:40:51,105 INFO [main.py:798]
{rank 0/64} MD step = 424300 step time: 00:00:00.352926 Performance: 35.471 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:40:58,245 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 139.65 5565.6 15306 -9740.3 -9740.3 20.919 20.857 9.6211 1.5309e+05 2024-05-10 03:41:37,833 INFO [main.py:798]
{rank 0/64} MD step = 424400 step time: 00:00:00.355825 Performance: 35.472 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:41:45,637 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 139.98 5585.5 15342 -9757 -9757 20.924 20.861 9.6239 1.5313e+05 2024-05-10 03:42:26,924 INFO [main.py:798]
{rank 0/64} MD step = 424500 step time: 00:00:00.358331 Performance: 35.471 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:42:34,865 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 139.17 5499.9 15253 -9753.3 -9753.3 20.928 20.864 9.6247 1.5318e+05 2024-05-10 03:43:13,641 INFO [main.py:798]
{rank 0/64} MD step = 424600 step time: 00:00:00.374142 Performance: 35.472 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:43:22,200 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 138.83 5660.2 15216 -9555.8 -9555.8 20.932 20.867 9.627 1.5326e+05 2024-05-10 03:44:00,528 INFO [main.py:798]
{rank 0/64} MD step = 424700 step time: 00:00:00.418030 Performance: 35.472 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:44:06,728 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 138.06 5500.8 15131 -9630.4 -9630.4 20.938 20.873 9.6291 1.5328e+05 2024-05-10 03:44:49,118 INFO [main.py:798]
{rank 0/64} MD step = 424800 step time: 00:00:00.369815 Performance: 35.472 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:44:56,417 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 140.39 5741.5 15387 -9645.5 -9645.5 20.943 20.878 9.6336 1.5333e+05 2024-05-10 03:45:35,104 INFO [main.py:798]
{rank 0/64} MD step = 424900 step time: 00:00:00.378151 Performance: 35.473 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:45:41,451 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 138.65 5572 15196 -9624.2 -9624.2 20.949 20.883 9.6351 1.5337e+05 2024-05-10 03:46:19,310 INFO [main.py:798]
{rank 0/64} MD step = 425000 step time: 00:00:00.367649 Performance: 35.473 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:46:28,031 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 139.78 5588.6 15321 -9731.9 -9731.9 20.955 20.888 9.6376 1.5336e+05 2024-05-10 03:47:05,589 INFO [main.py:798]
{rank 0/64} MD step = 425100 step time: 00:00:00.375788 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:47:12,404 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 142.34 5848.5 15601 -9752.4 -9752.4 20.959 20.894 9.6417 1.5343e+05 2024-05-10 03:47:49,758 INFO [main.py:798]
{rank 0/64} MD step = 425200 step time: 00:00:00.364726 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:48:05,075 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 139.04 5346.6 15238 -9891.8 -9891.8 20.963 20.898 9.645 1.5344e+05 2024-05-10 03:48:48,903 INFO [main.py:798]
{rank 0/64} MD step = 425300 step time: 00:00:00.366623 Performance: 35.473 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:48:57,490 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 140.55 5721.9 15404 -9682.4 -9682.4 20.968 20.899 9.6466 1.5348e+05 2024-05-10 03:49:35,331 INFO [main.py:798]
{rank 0/64} MD step = 425400 step time: 00:00:00.369418 Performance: 35.473 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:49:43,047 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 138.82 5462.7 15214 -9751.7 -9751.7 20.971 20.903 9.6484 1.5351e+05 2024-05-10 03:50:19,590 INFO [main.py:798]
{rank 0/64} MD step = 425500 step time: 00:00:00.371714 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:50:29,660 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 140.15 5683.8 15361 -9676.8 -9676.8 20.975 20.909 9.6503 1.5359e+05 2024-05-10 03:51:08,392 INFO [main.py:798]
{rank 0/64} MD step = 425600 step time: 00:00:00.356144 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:51:16,403 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 140.42 5679.5 15390 -9710.3 -9710.3 20.98 20.914 9.6529 1.5363e+05 2024-05-10 03:51:56,424 INFO [main.py:798]
{rank 0/64} MD step = 425700 step time: 00:00:00.367718 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:52:03,200 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 141.14 5828.8 15469 -9640.6 -9640.6 20.988 20.917 9.6543 1.5366e+05 2024-05-10 03:52:42,445 INFO [main.py:798]
{rank 0/64} MD step = 425800 step time: 00:00:00.383512 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:52:48,655 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 141.08 5776.5 15462 -9685.9 -9685.9 20.992 20.924 9.6569 1.5371e+05 2024-05-10 03:53:28,829 INFO [main.py:798]
{rank 0/64} MD step = 425900 step time: 00:00:00.365167 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:53:42,915 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 138.32 5408.6 15160 -9751.6 -9751.6 20.997 20.929 9.6605 1.5375e+05 2024-05-10 03:54:21,551 INFO [main.py:798]
{rank 0/64} MD step = 426000 step time: 00:00:00.372365 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:54:29,604 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 140.07 5582 15352 -9769.9 -9769.9 21.002 20.933 9.6643 1.5378e+05 2024-05-10 03:55:07,723 INFO [main.py:798]
{rank 0/64} MD step = 426100 step time: 00:00:00.379887 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:55:12,856 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426100 85220 140.88 5717.6 15440 -9722.9 -9722.9 21.007 20.94 9.6666 1.5382e+05 2024-05-10 03:55:53,049 INFO [main.py:798]
{rank 0/64} MD step = 426200 step time: 00:00:00.350926 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:55:59,481 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 139.59 5625.4 15300 -9674.2 -9674.2 21.012 20.945 9.6692 1.5384e+05 2024-05-10 03:56:40,311 INFO [main.py:798]
{rank 0/64} MD step = 426300 step time: 00:00:00.382025 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:56:49,115 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426300 85260 141.64 5834.8 15524 -9689.5 -9689.5 21.015 20.948 9.669 1.5391e+05 2024-05-10 03:57:28,136 INFO [main.py:798]
{rank 0/64} MD step = 426400 step time: 00:00:00.379472 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:57:40,107 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 138.09 5447.2 15135 -9687.4 -9687.4 21.018 20.953 9.6712 1.5397e+05 2024-05-10 03:58:19,634 INFO [main.py:798]
{rank 0/64} MD step = 426500 step time: 00:00:00.390552 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:58:26,824 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 140.9 5779.7 15443 -9662.9 -9662.9 21.023 20.958 9.6731 1.5399e+05 2024-05-10 03:59:06,683 INFO [main.py:798]
{rank 0/64} MD step = 426600 step time: 00:00:00.404539 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 03:59:14,043 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 139.47 5657.5 15286 -9628.2 -9628.2 21.029 20.964 9.6745 1.5404e+05 2024-05-10 03:59:53,735 INFO [main.py:798]
{rank 0/64} MD step = 426700 step time: 00:00:00.372372 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 04:00:11,394 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 139.93 5621 15337 -9716.1 -9716.1 21.035 20.97 9.6774 1.5406e+05 2024-05-10 04:00:49,495 INFO [main.py:798]
{rank 0/64} MD step = 426800 step time: 00:00:00.372158 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 04:00:57,247 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 138.78 5544.3 15211 -9666.5 -9666.5 21.041 20.974 9.6799 1.5409e+05 2024-05-10 04:01:35,827 INFO [main.py:798]
{rank 0/64} MD step = 426900 step time: 00:00:00.384667 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 04:01:41,945 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 139.59 5627.1 15300 -9672.6 -9672.6 21.046 20.979 9.6824 1.5415e+05 2024-05-10 04:02:21,447 INFO [main.py:798]
{rank 0/64} MD step = 427000 step time: 00:00:00.403744 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 04:02:34,869 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 139.33 5605.7 15270 -9664.7 -9664.7 21.051 20.982 9.6849 1.5418e+05 2024-05-10 04:03:13,121 INFO [main.py:798]
{rank 0/64} MD step = 427100 step time: 00:00:00.399660 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 04:03:22,505 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 137.42 5435.6 15062 -9626.1 -9626.1 21.054 20.988 9.687 1.5422e+05 2024-05-10 04:04:00,704 INFO [main.py:798]
{rank 0/64} MD step = 427200 step time: 00:00:00.371281 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 04:04:13,754 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 138.48 5403.7 15177 -9773.7 -9773.7 21.056 20.992 9.6889 1.5426e+05 2024-05-10 04:04:52,529 INFO [main.py:798]
{rank 0/64} MD step = 427300 step time: 00:00:00.365596 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 04:05:05,216 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427300 85460 139.11 5476.4 15247 -9770.5 -9770.5 21.061 20.997 9.69 1.543e+05 2024-05-10 04:05:47,200 INFO [main.py:798]
{rank 0/64} MD step = 427400 step time: 00:00:00.388050 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 04:05:54,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427400 85480 141.25 5882.7 15481 -9598.6 -9598.6 21.068 21 9.6929 1.5434e+05 2024-05-10 04:06:32,984 INFO [main.py:798]
{rank 0/64} MD step = 427500 step time: 00:00:00.409575 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 04:06:41,791 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427500 85500 140.26 5634.7 15373 -9738.2 -9738.2 21.072 21.006 9.6942 1.5436e+05 2024-05-10 04:07:20,421 INFO [main.py:798]
{rank 0/64} MD step = 427600 step time: 00:00:00.389316 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 04:07:27,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427600 85520 139.42 5604.6 15281 -9676 -9676 21.077 21.01 9.6966 1.5441e+05 2024-05-10 04:08:06,721 INFO [main.py:798]
{rank 0/64} MD step = 427700 step time: 00:00:00.437380 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 04:08:17,231 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 138.68 5602.9 15199 -9596.4 -9596.4 21.081 21.015 9.6976 1.5448e+05 2024-05-10 04:09:01,256 INFO [main.py:798]
{rank 0/64} MD step = 427800 step time: 00:00:00.428339 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 04:09:08,106 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 139.49 5779.1 15288 -9508.8 -9508.8 21.086 21.023 9.7001 1.545e+05 2024-05-10 04:09:46,514 INFO [main.py:798]
{rank 0/64} MD step = 427900 step time: 00:00:00.406547 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 04:09:55,128 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 139.21 5584.8 15257 -9672.5 -9672.5 21.091 21.025 9.7019 1.5452e+05 2024-05-10 04:10:32,866 INFO [main.py:798]
{rank 0/64} MD step = 428000 step time: 00:00:00.415316 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 04:10:37,480 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 141.02 5655.8 15456 -9800.3 -9800.3 21.096 21.029 9.7043 1.5456e+05 2024-05-10 04:11:19,611 INFO [main.py:798]
{rank 0/64} MD step = 428100 step time: 00:00:00.375657 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 04:11:26,536 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 139.51 5622.3 15290 -9668.1 -9668.1 21.1 21.036 9.7058 1.5462e+05 2024-05-10 04:12:06,279 INFO [main.py:798]
{rank 0/64} MD step = 428200 step time: 00:00:00.396376 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 04:12:13,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428200 85640 141.12 5689.1 15466 -9777.3 -9777.3 21.107 21.042 9.7095 1.5462e+05 2024-05-10 04:12:51,810 INFO [main.py:798]
{rank 0/64} MD step = 428300 step time: 00:00:00.397523 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 04:12:56,941 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 141.09 5836.4 15464 -9627.2 -9627.2 21.112 21.047 9.7123 1.547e+05 2024-05-10 04:13:38,195 INFO [main.py:798]
{rank 0/64} MD step = 428400 step time: 00:00:00.367050 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 04:13:44,818 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 139.96 5613.7 15339 -9725.6 -9725.6 21.116 21.053 9.7153 1.5474e+05 2024-05-10 04:14:24,174 INFO [main.py:798]
{rank 0/64} MD step = 428500 step time: 00:00:00.417254 Performance: 35.477 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:14:38,723 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 138.63 5637.6 15194 -9556 -9556 21.12 21.057 9.7184 1.5474e+05 2024-05-10 04:15:17,676 INFO [main.py:798]
{rank 0/64} MD step = 428600 step time: 00:00:00.411166 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 04:15:24,887 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 141.32 5838.4 15489 -9650.9 -9650.9 21.124 21.062 9.7217 1.548e+05 2024-05-10 04:16:04,609 INFO [main.py:798]
{rank 0/64} MD step = 428700 step time: 00:00:00.389372 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 04:16:10,292 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 139.98 5751.4 15342 -9590.6 -9590.6 21.129 21.068 9.7234 1.5483e+05 2024-05-10 04:16:48,533 INFO [main.py:798]
{rank 0/64} MD step = 428800 step time: 00:00:00.372404 Performance: 35.477 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:16:55,706 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 138.1 5454.2 15136 -9681.7 -9681.7 21.136 21.073 9.7249 1.5486e+05 2024-05-10 04:17:33,042 INFO [main.py:798]
{rank 0/64} MD step = 428900 step time: 00:00:00.381979 Performance: 35.478 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:17:43,903 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 139.58 5640.9 15298 -9656.8 -9656.8 21.14 21.077 9.7282 1.5489e+05 2024-05-10 04:18:21,545 INFO [main.py:798]
{rank 0/64} MD step = 429000 step time: 00:00:00.380736 Performance: 35.478 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:18:29,258 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 139.66 5593 15307 -9714 -9714 21.145 21.08 9.7305 1.5498e+05 2024-05-10 04:19:08,704 INFO [main.py:798]
{rank 0/64} MD step = 429100 step time: 00:00:00.396312 Performance: 35.478 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:19:16,350 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 140.19 5741.5 15365 -9623.2 -9623.2 21.15 21.084 9.7319 1.5496e+05 2024-05-10 04:19:54,956 INFO [main.py:798]
{rank 0/64} MD step = 429200 step time: 00:00:00.424497 Performance: 35.479 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:20:02,818 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 142.98 6128.5 15671 -9542.7 -9542.7 21.157 21.088 9.7348 1.5502e+05 2024-05-10 04:20:42,129 INFO [main.py:798]
{rank 0/64} MD step = 429300 step time: 00:00:00.374291 Performance: 35.479 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:20:48,764 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 140.13 5779.1 15358 -9579.2 -9579.2 21.162 21.094 9.7366 1.5506e+05 2024-05-10 04:21:29,170 INFO [main.py:798]
{rank 0/64} MD step = 429400 step time: 00:00:00.384102 Performance: 35.479 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:21:36,704 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 139.27 5700.9 15264 -9563 -9563 21.168 21.098 9.7373 1.5508e+05 2024-05-10 04:22:16,783 INFO [main.py:798]
{rank 0/64} MD step = 429500 step time: 00:00:00.400481 Performance: 35.479 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:22:23,863 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 142.93 5908.2 15665 -9756.9 -9756.9 21.173 21.103 9.7401 1.551e+05 2024-05-10 04:23:01,733 INFO [main.py:798]
{rank 0/64} MD step = 429600 step time: 00:00:00.399899 Performance: 35.480 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:23:07,833 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 140.32 5810.9 15379 -9568 -9568 21.179 21.11 9.7422 1.5514e+05 2024-05-10 04:23:45,948 INFO [main.py:798]
{rank 0/64} MD step = 429700 step time: 00:00:00.390499 Performance: 35.481 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:23:52,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429700 85940 137.97 5377.1 15121 -9744.2 -9744.2 21.184 21.113 9.745 1.5516e+05 2024-05-10 04:24:34,254 INFO [main.py:798]
{rank 0/64} MD step = 429800 step time: 00:00:00.346177 Performance: 35.481 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:24:42,660 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 137.7 5290.7 15092 -9800.8 -9800.8 21.191 21.117 9.7481 1.5522e+05 2024-05-10 04:25:22,092 INFO [main.py:798]
{rank 0/64} MD step = 429900 step time: 00:00:00.370341 Performance: 35.481 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:25:29,759 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 141.45 5822 15503 -9680.8 -9680.8 21.197 21.123 9.7505 1.5524e+05 2024-05-10 04:26:08,273 INFO [main.py:798]
{rank 0/64} MD step = 430000 step time: 00:00:00.358301 Performance: 35.481 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:26:16,835 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 139.59 5576.7 15299 -9722 -9722 21.199 21.129 9.752 1.5525e+05 2024-05-10 04:26:55,804 INFO [main.py:798]
{rank 0/64} MD step = 430100 step time: 00:00:00.352197 Performance: 35.481 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:27:10,452 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 137.56 5430 15077 -9647.2 -9647.2 21.203 21.133 9.7552 1.553e+05 2024-05-10 04:27:48,783 INFO [main.py:798]
{rank 0/64} MD step = 430200 step time: 00:00:00.382047 Performance: 35.481 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:27:54,571 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 140.61 5744.1 15411 -9666.5 -9666.5 21.209 21.137 9.7608 1.5535e+05 2024-05-10 04:28:33,042 INFO [main.py:798]
{rank 0/64} MD step = 430300 step time: 00:00:00.354878 Performance: 35.482 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:28:40,352 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 139.84 5604.7 15327 -9722.1 -9722.1 21.215 21.142 9.7613 1.554e+05 2024-05-10 04:29:18,706 INFO [main.py:798]
{rank 0/64} MD step = 430400 step time: 00:00:00.365307 Performance: 35.482 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:29:25,556 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 141.6 5838 15519 -9681.2 -9681.2 21.22 21.148 9.7626 1.5544e+05 2024-05-10 04:30:04,520 INFO [main.py:798]
{rank 0/64} MD step = 430500 step time: 00:00:00.343267 Performance: 35.483 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:30:11,255 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 137.56 5266.5 15077 -9810.7 -9810.7 21.225 21.152 9.764 1.5547e+05 2024-05-10 04:30:51,019 INFO [main.py:798]
{rank 0/64} MD step = 430600 step time: 00:00:00.371164 Performance: 35.483 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:30:59,557 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 141.52 5815.9 15511 -9695.1 -9695.1 21.228 21.158 9.7678 1.555e+05 2024-05-10 04:31:40,859 INFO [main.py:798]
{rank 0/64} MD step = 430700 step time: 00:00:00.377058 Performance: 35.483 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:31:49,900 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 136.86 5192.7 15000 -9807.2 -9807.2 21.232 21.162 9.7713 1.5556e+05 2024-05-10 04:32:28,721 INFO [main.py:798]
{rank 0/64} MD step = 430800 step time: 00:00:00.363966 Performance: 35.483 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:32:36,513 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 140.29 5786.7 15376 -9589.4 -9589.4 21.235 21.168 9.7741 1.5558e+05 2024-05-10 04:33:15,396 INFO [main.py:798]
{rank 0/64} MD step = 430900 step time: 00:00:00.357834 Performance: 35.483 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:33:21,968 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 139.72 5688.7 15314 -9625 -9625 21.24 21.175 9.7742 1.5564e+05 2024-05-10 04:34:03,958 INFO [main.py:798]
{rank 0/64} MD step = 431000 step time: 00:00:00.393144 Performance: 35.483 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:34:12,587 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431000 86200 140.12 5702 15357 -9654.9 -9654.9 21.244 21.181 9.7792 1.5566e+05 2024-05-10 04:34:51,929 INFO [main.py:798]
{rank 0/64} MD step = 431100 step time: 00:00:00.379188 Performance: 35.483 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:34:59,308 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 140.08 5678.7 15353 -9674.3 -9674.3 21.248 21.186 9.7812 1.5572e+05 2024-05-10 04:35:37,821 INFO [main.py:798]
{rank 0/64} MD step = 431200 step time: 00:00:00.342683 Performance: 35.484 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:35:43,340 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 139.04 5427.1 15239 -9812 -9812 21.253 21.191 9.7834 1.5575e+05 2024-05-10 04:36:24,970 INFO [main.py:798]
{rank 0/64} MD step = 431300 step time: 00:00:00.365245 Performance: 35.484 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:36:33,101 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 142.17 5873.8 15582 -9708.7 -9708.7 21.259 21.198 9.7833 1.5578e+05 2024-05-10 04:37:12,997 INFO [main.py:798]
{rank 0/64} MD step = 431400 step time: 00:00:00.357339 Performance: 35.484 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:37:22,564 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 140.33 5786.2 15380 -9593.6 -9593.6 21.265 21.203 9.7852 1.5585e+05 2024-05-10 04:38:00,764 INFO [main.py:798]
{rank 0/64} MD step = 431500 step time: 00:00:00.396837 Performance: 35.484 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:38:10,863 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 139.61 5665.2 15301 -9635.9 -9635.9 21.269 21.206 9.7871 1.5588e+05 2024-05-10 04:38:45,780 INFO [main.py:798]
{rank 0/64} MD step = 431600 step time: 00:00:00.363174 Performance: 35.485 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:38:53,877 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 139.9 5742.3 15333 -9590.7 -9590.7 21.274 21.211 9.7899 1.5591e+05 2024-05-10 04:39:32,885 INFO [main.py:798]
{rank 0/64} MD step = 431700 step time: 00:00:00.430282 Performance: 35.485 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:39:40,136 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 139.02 5537.3 15237 -9699.5 -9699.5 21.278 21.217 9.7932 1.5595e+05 2024-05-10 04:40:20,783 INFO [main.py:798]
{rank 0/64} MD step = 431800 step time: 00:00:00.399808 Performance: 35.485 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:40:27,470 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 140.95 5799.2 15449 -9649.4 -9649.4 21.282 21.221 9.7936 1.5595e+05 2024-05-10 04:41:06,049 INFO [main.py:798]
{rank 0/64} MD step = 431900 step time: 00:00:00.418902 Performance: 35.486 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:41:11,685 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 140.32 5729.7 15379 -9649.6 -9649.6 21.288 21.225 9.796 1.5606e+05 2024-05-10 04:41:52,546 INFO [main.py:798]
{rank 0/64} MD step = 432000 step time: 00:00:00.392138 Performance: 35.486 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:42:14,037 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 141.23 5716 15480 -9763.5 -9763.5 21.293 21.23 9.7972 1.5607e+05 2024-05-10 04:42:54,587 INFO [main.py:798]
{rank 0/64} MD step = 432100 step time: 00:00:00.427379 Performance: 35.484 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:43:06,837 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 137.96 5444.2 15120 -9675.9 -9675.9 21.297 21.234 9.7994 1.5611e+05 2024-05-10 04:43:43,728 INFO [main.py:798]
{rank 0/64} MD step = 432200 step time: 00:00:00.367928 Performance: 35.484 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 04:43:50,006 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 139.14 5558.9 15250 -9690.7 -9690.7 21.299 21.239 9.8007 1.5615e+05 2024-05-10 04:44:28,834 INFO [main.py:798]
{rank 0/64} MD step = 432300 step time: 00:00:00.380655 Performance: 35.485 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:44:38,347 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 140.49 5704.8 15398 -9693.6 -9693.6 21.304 21.241 9.8011 1.5616e+05 2024-05-10 04:45:15,766 INFO [main.py:798]
{rank 0/64} MD step = 432400 step time: 00:00:00.389288 Performance: 35.485 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:45:22,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432400 86480 137.79 5432.5 15102 -9669.7 -9669.7 21.307 21.246 9.8008 1.562e+05 2024-05-10 04:46:03,166 INFO [main.py:798]
{rank 0/64} MD step = 432500 step time: 00:00:00.390103 Performance: 35.485 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:46:11,109 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 138.02 5546.5 15127 -9580.4 -9580.4 21.311 21.25 9.8013 1.5624e+05 2024-05-10 04:46:49,168 INFO [main.py:798]
{rank 0/64} MD step = 432600 step time: 00:00:00.373823 Performance: 35.486 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:46:57,656 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 140.78 5762.1 15430 -9667.7 -9667.7 21.318 21.254 9.8039 1.5627e+05 2024-05-10 04:47:36,799 INFO [main.py:798]
{rank 0/64} MD step = 432700 step time: 00:00:00.405116 Performance: 35.486 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:47:45,135 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 140.41 5649 15389 -9740.2 -9740.2 21.324 21.261 9.8065 1.5631e+05 2024-05-10 04:48:22,991 INFO [main.py:798]
{rank 0/64} MD step = 432800 step time: 00:00:00.391516 Performance: 35.486 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:48:30,982 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 143.34 6137.7 15710 -9572.7 -9572.7 21.328 21.268 9.8093 1.5636e+05 2024-05-10 04:49:10,384 INFO [main.py:798]
{rank 0/64} MD step = 432900 step time: 00:00:00.362148 Performance: 35.486 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:49:18,831 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 140.73 5704.2 15424 -9720.1 -9720.1 21.333 21.274 9.8114 1.5637e+05 2024-05-10 04:49:58,339 INFO [main.py:798]
{rank 0/64} MD step = 433000 step time: 00:00:00.383292 Performance: 35.486 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:50:08,645 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 140.34 5655.5 15381 -9725.9 -9725.9 21.338 21.277 9.8126 1.5642e+05 2024-05-10 04:50:47,561 INFO [main.py:798]
{rank 0/64} MD step = 433100 step time: 00:00:00.384995 Performance: 35.486 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:50:58,215 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 140.9 5793.9 15442 -9648.4 -9648.4 21.343 21.284 9.8157 1.5647e+05 2024-05-10 04:51:36,789 INFO [main.py:798]
{rank 0/64} MD step = 433200 step time: 00:00:00.472528 Performance: 35.486 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:51:44,830 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433200 86640 141 5726.7 15454 -9727.5 -9727.5 21.349 21.289 9.8187 1.5651e+05 2024-05-10 04:52:23,979 INFO [main.py:798]
{rank 0/64} MD step = 433300 step time: 00:00:00.422843 Performance: 35.487 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:52:35,153 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433300 86660 141.08 5794.4 15462 -9668.1 -9668.1 21.352 21.292 9.8199 1.5652e+05 2024-05-10 04:53:12,828 INFO [main.py:798]
{rank 0/64} MD step = 433400 step time: 00:00:00.392219 Performance: 35.487 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:53:20,914 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 137.35 5310.9 15054 -9742.9 -9742.9 21.355 21.295 9.8231 1.5654e+05 2024-05-10 04:53:59,381 INFO [main.py:798]
{rank 0/64} MD step = 433500 step time: 00:00:00.356825 Performance: 35.487 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:54:09,068 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 138.54 5470.1 15184 -9714.3 -9714.3 21.361 21.3 9.8257 1.5659e+05 2024-05-10 04:54:50,017 INFO [main.py:798]
{rank 0/64} MD step = 433600 step time: 00:00:00.368740 Performance: 35.487 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:55:00,976 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 138.57 5464.2 15188 -9723.5 -9723.5 21.362 21.305 9.8272 1.5662e+05 2024-05-10 04:55:38,648 INFO [main.py:798]
{rank 0/64} MD step = 433700 step time: 00:00:00.379367 Performance: 35.487 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:55:47,956 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 140.62 5617.9 15413 -9794.6 -9794.6 21.367 21.312 9.8271 1.5663e+05 2024-05-10 04:56:26,222 INFO [main.py:798]
{rank 0/64} MD step = 433800 step time: 00:00:00.374571 Performance: 35.487 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:56:36,029 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 141.67 5887.2 15527 -9640.2 -9640.2 21.37 21.318 9.8286 1.5669e+05 2024-05-10 04:57:15,560 INFO [main.py:798]
{rank 0/64} MD step = 433900 step time: 00:00:00.372306 Performance: 35.487 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:57:22,422 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 141.1 5793.1 15464 -9671.2 -9671.2 21.376 21.324 9.8322 1.5671e+05 2024-05-10 04:58:00,724 INFO [main.py:798]
{rank 0/64} MD step = 434000 step time: 00:00:00.362784 Performance: 35.487 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:58:08,973 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 140.18 5734 15364 -9630 -9630 21.382 21.327 9.8348 1.5676e+05 2024-05-10 04:58:47,532 INFO [main.py:798]
{rank 0/64} MD step = 434100 step time: 00:00:00.369453 Performance: 35.488 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:58:55,640 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 139.2 5632.2 15256 -9624 -9624 21.386 21.33 9.8363 1.5677e+05 2024-05-10 04:59:35,003 INFO [main.py:798]
{rank 0/64} MD step = 434200 step time: 00:00:00.390339 Performance: 35.488 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 04:59:40,548 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 138.44 5552.3 15173 -9620.7 -9620.7 21.392 21.334 9.8372 1.5683e+05 2024-05-10 05:00:22,812 INFO [main.py:798]
{rank 0/64} MD step = 434300 step time: 00:00:00.391642 Performance: 35.488 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:00:30,892 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 138.77 5476.6 15209 -9732.6 -9732.6 21.396 21.338 9.8374 1.5682e+05 2024-05-10 05:01:09,585 INFO [main.py:798]
{rank 0/64} MD step = 434400 step time: 00:00:00.342917 Performance: 35.488 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:01:15,304 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 140.18 5782.4 15363 -9580.9 -9580.9 21.4 21.345 9.8405 1.5686e+05 2024-05-10 05:01:56,233 INFO [main.py:798]
{rank 0/64} MD step = 434500 step time: 00:00:00.341162 Performance: 35.489 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:02:04,774 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 139.08 5598.2 15244 -9645.4 -9645.4 21.404 21.349 9.8428 1.569e+05 2024-05-10 05:02:43,890 INFO [main.py:798]
{rank 0/64} MD step = 434600 step time: 00:00:00.361728 Performance: 35.489 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:02:51,743 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 137.57 5483.1 15078 -9595 -9595 21.41 21.353 9.8463 1.5695e+05 2024-05-10 05:03:30,634 INFO [main.py:798]
{rank 0/64} MD step = 434700 step time: 00:00:00.370705 Performance: 35.489 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:03:40,033 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 139.47 5640.4 15286 -9645.1 -9645.1 21.414 21.357 9.85 1.57e+05 2024-05-10 05:04:19,634 INFO [main.py:798]
{rank 0/64} MD step = 434800 step time: 00:00:00.393937 Performance: 35.489 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:04:27,450 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 141.2 5799.1 15476 -9676.4 -9676.4 21.418 21.362 9.8525 1.57e+05 2024-05-10 05:05:03,963 INFO [main.py:798]
{rank 0/64} MD step = 434900 step time: 00:00:00.368721 Performance: 35.490 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:05:12,674 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 140.9 5735.1 15443 -9707.6 -9707.6 21.424 21.368 9.8539 1.5706e+05 2024-05-10 05:05:52,143 INFO [main.py:798]
{rank 0/64} MD step = 435000 step time: 00:00:00.375420 Performance: 35.490 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:05:57,065 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 140.27 5662.4 15373 -9710.8 -9710.8 21.429 21.371 9.8568 1.5708e+05 2024-05-10 05:06:36,669 INFO [main.py:798]
{rank 0/64} MD step = 435100 step time: 00:00:00.391099 Performance: 35.491 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:06:43,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435100 87020 139.48 5559.8 15287 -9727.2 -9727.2 21.434 21.377 9.8585 1.5715e+05 2024-05-10 05:07:22,172 INFO [main.py:798]
{rank 0/64} MD step = 435200 step time: 00:00:00.430017 Performance: 35.491 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:07:29,900 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 139.11 5567.5 15246 -9678.7 -9678.7 21.439 21.382 9.8621 1.5719e+05 2024-05-10 05:08:11,131 INFO [main.py:798]
{rank 0/64} MD step = 435300 step time: 00:00:00.421045 Performance: 35.491 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:08:18,972 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 141.82 5789.3 15544 -9754.6 -9754.6 21.444 21.388 9.8635 1.5721e+05 2024-05-10 05:08:59,039 INFO [main.py:798]
{rank 0/64} MD step = 435400 step time: 00:00:00.391798 Performance: 35.491 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:09:07,810 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 138.31 5363.8 15159 -9795.5 -9795.5 21.45 21.394 9.866 1.5724e+05 2024-05-10 05:09:46,833 INFO [main.py:798]
{rank 0/64} MD step = 435500 step time: 00:00:00.405479 Performance: 35.491 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:09:53,325 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 141.31 5855.6 15487 -9631.9 -9631.9 21.454 21.398 9.8674 1.5726e+05 2024-05-10 05:10:30,836 INFO [main.py:798]
{rank 0/64} MD step = 435600 step time: 00:00:00.357763 Performance: 35.492 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:10:39,742 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 138.9 5613.4 15223 -9610.1 -9610.1 21.46 21.405 9.8702 1.5733e+05 2024-05-10 05:11:19,786 INFO [main.py:798]
{rank 0/64} MD step = 435700 step time: 00:00:00.405060 Performance: 35.492 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:11:26,296 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 138.37 5551.3 15166 -9614.7 -9614.7 21.464 21.412 9.8723 1.5734e+05 2024-05-10 05:12:05,437 INFO [main.py:798]
{rank 0/64} MD step = 435800 step time: 00:00:00.418685 Performance: 35.493 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:12:11,593 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 141.33 5757.5 15490 -9732.2 -9732.2 21.468 21.416 9.8748 1.5741e+05 2024-05-10 05:12:50,778 INFO [main.py:798]
{rank 0/64} MD step = 435900 step time: 00:00:00.394994 Performance: 35.493 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:12:57,987 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 139.47 5588.3 15286 -9697.7 -9697.7 21.472 21.421 9.8764 1.5745e+05 2024-05-10 05:13:39,517 INFO [main.py:798]
{rank 0/64} MD step = 436000 step time: 00:00:00.398042 Performance: 35.493 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:13:48,306 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 140.9 5774.5 15443 -9668.7 -9668.7 21.476 21.425 9.8801 1.5746e+05 2024-05-10 05:14:26,913 INFO [main.py:798]
{rank 0/64} MD step = 436100 step time: 00:00:00.410321 Performance: 35.493 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:14:36,391 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 139.2 5590.2 15257 -9666.8 -9666.8 21.481 21.429 9.8804 1.5751e+05 2024-05-10 05:15:12,721 INFO [main.py:798]
{rank 0/64} MD step = 436200 step time: 00:00:00.364827 Performance: 35.494 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:15:22,374 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 139.34 5540.2 15272 -9731.8 -9731.8 21.487 21.433 9.8836 1.5755e+05 2024-05-10 05:15:59,444 INFO [main.py:798]
{rank 0/64} MD step = 436300 step time: 00:00:00.383437 Performance: 35.494 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:16:07,138 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 140.01 5658.7 15345 -9686.4 -9686.4 21.49 21.438 9.8868 1.5757e+05 2024-05-10 05:16:45,079 INFO [main.py:798]
{rank 0/64} MD step = 436400 step time: 00:00:00.383925 Performance: 35.495 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:16:51,085 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 140.21 5620.1 15368 -9747.4 -9747.4 21.494 21.442 9.8886 1.5762e+05 2024-05-10 05:17:32,984 INFO [main.py:798]
{rank 0/64} MD step = 436500 step time: 00:00:00.438142 Performance: 35.495 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:17:43,188 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 138.98 5468.5 15233 -9764 -9764 21.496 21.446 9.8909 1.5766e+05 2024-05-10 05:18:21,356 INFO [main.py:798]
{rank 0/64} MD step = 436600 step time: 00:00:00.385962 Performance: 35.495 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:18:28,237 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 140.93 5779.5 15447 -9667.1 -9667.1 21.501 21.453 9.8923 1.5771e+05 2024-05-10 05:19:06,802 INFO [main.py:798]
{rank 0/64} MD step = 436700 step time: 00:00:00.408059 Performance: 35.495 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:19:11,723 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436700 87340 138.84 5460 15217 -9757.1 -9757.1 21.506 21.459 9.8964 1.5773e+05 2024-05-10 05:19:53,194 INFO [main.py:798]
{rank 0/64} MD step = 436800 step time: 00:00:00.441857 Performance: 35.496 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:20:01,689 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 139.68 5627.2 15309 -9681.4 -9681.4 21.511 21.463 9.8964 1.5778e+05 2024-05-10 05:20:41,617 INFO [main.py:798]
{rank 0/64} MD step = 436900 step time: 00:00:00.438210 Performance: 35.496 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:20:49,632 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 139.38 5579.2 15276 -9696.8 -9696.8 21.517 21.467 9.8989 1.5781e+05 2024-05-10 05:21:27,509 INFO [main.py:798]
{rank 0/64} MD step = 437000 step time: 00:00:00.389844 Performance: 35.496 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:21:34,290 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 139.49 5576.1 15288 -9712 -9712 21.522 21.473 9.9019 1.5786e+05 2024-05-10 05:22:12,546 INFO [main.py:798]
{rank 0/64} MD step = 437100 step time: 00:00:00.409882 Performance: 35.497 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:22:19,586 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 140.15 5658.2 15361 -9702.9 -9702.9 21.527 21.477 9.9039 1.5788e+05 2024-05-10 05:23:00,427 INFO [main.py:798]
{rank 0/64} MD step = 437200 step time: 00:00:00.378407 Performance: 35.497 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:23:09,762 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 140.3 5733.5 15377 -9643.8 -9643.8 21.532 21.481 9.9053 1.5792e+05 2024-05-10 05:23:47,821 INFO [main.py:798]
{rank 0/64} MD step = 437300 step time: 00:00:00.369545 Performance: 35.497 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:23:52,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437300 87460 139.3 5561.8 15268 -9706 -9706 21.535 21.487 9.9075 1.5794e+05 2024-05-10 05:24:32,853 INFO [main.py:798]
{rank 0/64} MD step = 437400 step time: 00:00:00.364126 Performance: 35.498 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:24:40,732 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 139.48 5668.8 15287 -9618.7 -9618.7 21.539 21.493 9.9099 1.5801e+05 2024-05-10 05:25:19,538 INFO [main.py:798]
{rank 0/64} MD step = 437500 step time: 00:00:00.395833 Performance: 35.498 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:25:25,410 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 141.17 5849.9 15472 -9622.4 -9622.4 21.543 21.498 9.9113 1.5804e+05 2024-05-10 05:26:08,258 INFO [main.py:798]
{rank 0/64} MD step = 437600 step time: 00:00:00.398462 Performance: 35.498 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:26:15,735 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 140.53 5804.2 15402 -9598 -9598 21.548 21.505 9.9138 1.5803e+05 2024-05-10 05:26:53,851 INFO [main.py:798]
{rank 0/64} MD step = 437700 step time: 00:00:00.373780 Performance: 35.499 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:27:00,365 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 139.6 5782.2 15300 -9517.7 -9517.7 21.552 21.51 9.9158 1.5807e+05 2024-05-10 05:27:41,034 INFO [main.py:798]
{rank 0/64} MD step = 437800 step time: 00:00:00.390846 Performance: 35.499 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:27:50,203 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 141 5867.1 15454 -9586.9 -9586.9 21.558 21.517 9.9183 1.5811e+05 2024-05-10 05:28:27,879 INFO [main.py:798]
{rank 0/64} MD step = 437900 step time: 00:00:00.360487 Performance: 35.499 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:28:34,065 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 139.24 5650.8 15261 -9610.3 -9610.3 21.565 21.521 9.9222 1.5816e+05 2024-05-10 05:29:13,401 INFO [main.py:798]
{rank 0/64} MD step = 438000 step time: 00:00:00.335063 Performance: 35.500 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:29:21,840 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 140.58 5661.5 15408 -9746.6 -9746.6 21.57 21.525 9.9238 1.5815e+05 2024-05-10 05:30:04,019 INFO [main.py:798]
{rank 0/64} MD step = 438100 step time: 00:00:00.380137 Performance: 35.499 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:30:12,108 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 139.65 5658.2 15306 -9647.9 -9647.9 21.574 21.529 9.9249 1.5822e+05 2024-05-10 05:30:51,229 INFO [main.py:798]
{rank 0/64} MD step = 438200 step time: 00:00:00.369659 Performance: 35.500 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:30:59,687 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 139.2 5518.4 15256 -9737.9 -9737.9 21.578 21.533 9.9247 1.5819e+05 2024-05-10 05:31:39,072 INFO [main.py:798]
{rank 0/64} MD step = 438300 step time: 00:00:00.355289 Performance: 35.500 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:31:47,866 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 137.45 5390.6 15065 -9674.1 -9674.1 21.583 21.538 9.9269 1.5823e+05 2024-05-10 05:32:26,183 INFO [main.py:798]
{rank 0/64} MD step = 438400 step time: 00:00:00.384542 Performance: 35.500 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:32:32,546 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 142.78 5980.3 15649 -9668.6 -9668.6 21.587 21.541 9.9288 1.583e+05 2024-05-10 05:33:12,876 INFO [main.py:798]
{rank 0/64} MD step = 438500 step time: 00:00:00.377601 Performance: 35.500 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:33:20,424 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 140.47 5764.6 15396 -9631.6 -9631.6 21.591 21.546 9.9305 1.5836e+05 2024-05-10 05:33:59,503 INFO [main.py:798]
{rank 0/64} MD step = 438600 step time: 00:00:00.363681 Performance: 35.501 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:34:07,550 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 137.82 5345.5 15106 -9760.2 -9760.2 21.595 21.552 9.9314 1.584e+05 2024-05-10 05:34:46,179 INFO [main.py:798]
{rank 0/64} MD step = 438700 step time: 00:00:00.364186 Performance: 35.501 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:34:53,821 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 139.02 5438.4 15236 -9798.1 -9798.1 21.601 21.557 9.9328 1.5844e+05 2024-05-10 05:35:32,917 INFO [main.py:798]
{rank 0/64} MD step = 438800 step time: 00:00:00.398246 Performance: 35.501 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 05:35:39,989 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 142.76 5808.2 15647 -9838.4 -9838.4 21.606 21.562 9.9355 1.5848e+05 2024-05-10 05:36:18,986 INFO [main.py:798]
{rank 0/64} MD step = 438900 step time: 00:00:00.381847 Performance: 35.502 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:36:26,226 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 138.65 5377.6 15196 -9818.8 -9818.8 21.609 21.567 9.9384 1.5848e+05 2024-05-10 05:37:04,188 INFO [main.py:798]
{rank 0/64} MD step = 439000 step time: 00:00:00.383394 Performance: 35.502 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:37:11,774 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 142.01 5872.2 15564 -9692.1 -9692.1 21.615 21.573 9.9404 1.5857e+05 2024-05-10 05:37:49,796 INFO [main.py:798]
{rank 0/64} MD step = 439100 step time: 00:00:00.380601 Performance: 35.503 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:37:58,911 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 140.16 5774.7 15362 -9587 -9587 21.621 21.579 9.9421 1.586e+05 2024-05-10 05:38:35,478 INFO [main.py:798]
{rank 0/64} MD step = 439200 step time: 00:00:00.360996 Performance: 35.503 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:38:46,735 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 139.75 5565.3 15317 -9751.4 -9751.4 21.626 21.585 9.9457 1.5863e+05 2024-05-10 05:39:24,761 INFO [main.py:798]
{rank 0/64} MD step = 439300 step time: 00:00:00.395165 Performance: 35.503 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:39:30,485 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 140.57 5673.1 15406 -9733.4 -9733.4 21.633 21.591 9.9476 1.5868e+05 2024-05-10 05:40:09,285 INFO [main.py:798]
{rank 0/64} MD step = 439400 step time: 00:00:00.343992 Performance: 35.504 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:40:24,164 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 138.98 5541.1 15233 -9691.5 -9691.5 21.638 21.594 9.9481 1.587e+05 2024-05-10 05:41:02,229 INFO [main.py:798]
{rank 0/64} MD step = 439500 step time: 00:00:00.382591 Performance: 35.503 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:41:10,310 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 141.02 5858.6 15456 -9597.2 -9597.2 21.644 21.599 9.9508 1.5874e+05 2024-05-10 05:41:49,251 INFO [main.py:798]
{rank 0/64} MD step = 439600 step time: 00:00:00.392042 Performance: 35.504 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:41:56,484 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 139.03 5559 15238 -9679.3 -9679.3 21.647 21.603 9.9543 1.5876e+05 2024-05-10 05:42:36,612 INFO [main.py:798]
{rank 0/64} MD step = 439700 step time: 00:00:00.444474 Performance: 35.504 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:42:42,679 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439700 87940 138.71 5419.1 15203 -9784.2 -9784.2 21.653 21.607 9.9576 1.5879e+05 2024-05-10 05:43:22,024 INFO [main.py:798]
{rank 0/64} MD step = 439800 step time: 00:00:00.386306 Performance: 35.504 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:43:30,310 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 139.04 5559.4 15239 -9679.4 -9679.4 21.659 21.611 9.9623 1.5885e+05 2024-05-10 05:44:08,455 INFO [main.py:798]
{rank 0/64} MD step = 439900 step time: 00:00:00.411650 Performance: 35.505 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:44:15,674 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 139.33 5518.2 15271 -9752.4 -9752.4 21.663 21.615 9.9628 1.5885e+05 2024-05-10 05:44:55,159 INFO [main.py:798]
{rank 0/64} MD step = 440000 step time: 00:00:00.399021 Performance: 35.505 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:45:04,782 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 140.05 5727.7 15350 -9622.2 -9622.2 21.668 21.62 9.9661 1.5891e+05 2024-05-10 05:45:43,499 INFO [main.py:798]
{rank 0/64} MD step = 440100 step time: 00:00:00.398360 Performance: 35.505 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:45:49,946 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 140.13 5526.1 15358 -9832.2 -9832.2 21.674 21.627 9.9672 1.5891e+05 2024-05-10 05:46:32,114 INFO [main.py:798]
{rank 0/64} MD step = 440200 step time: 00:00:00.398917 Performance: 35.505 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:46:38,379 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 138.31 5433.9 15158 -9724.5 -9724.5 21.678 21.631 9.9701 1.5895e+05 2024-05-10 05:47:16,387 INFO [main.py:798]
{rank 0/64} MD step = 440300 step time: 00:00:00.442894 Performance: 35.506 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:47:47,648 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 143.2 5963 15694 -9731.4 -9731.4 21.683 21.638 9.9733 1.5901e+05 2024-05-10 05:48:28,835 INFO [main.py:798]
{rank 0/64} MD step = 440400 step time: 00:00:00.388546 Performance: 35.502 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:48:36,836 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 138.62 5418.6 15193 -9774.2 -9774.2 21.688 21.641 9.974 1.5901e+05 2024-05-10 05:49:14,637 INFO [main.py:798]
{rank 0/64} MD step = 440500 step time: 00:00:00.385835 Performance: 35.502 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:49:21,693 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 139.34 5559.9 15272 -9712 -9712 21.693 21.648 9.9753 1.5908e+05 2024-05-10 05:49:59,401 INFO [main.py:798]
{rank 0/64} MD step = 440600 step time: 00:00:00.376147 Performance: 35.503 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:50:05,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440600 88120 139.48 5595 15287 -9692.2 -9692.2 21.698 21.654 9.9782 1.591e+05 2024-05-10 05:50:45,575 INFO [main.py:798]
{rank 0/64} MD step = 440700 step time: 00:00:00.377389 Performance: 35.503 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:50:53,205 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 141.32 5705.8 15489 -9783.4 -9783.4 21.703 21.658 9.9776 1.5914e+05 2024-05-10 05:51:33,851 INFO [main.py:798]
{rank 0/64} MD step = 440800 step time: 00:00:00.434491 Performance: 35.503 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:51:40,780 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 138.76 5511.4 15208 -9696.4 -9696.4 21.707 21.66 9.9799 1.5917e+05 2024-05-10 05:52:18,943 INFO [main.py:798]
{rank 0/64} MD step = 440900 step time: 00:00:00.392338 Performance: 35.504 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:52:26,493 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 138.64 5468.8 15195 -9726 -9726 21.711 21.665 9.983 1.5919e+05 2024-05-10 05:53:03,980 INFO [main.py:798]
{rank 0/64} MD step = 441000 step time: 00:00:00.394186 Performance: 35.505 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:53:11,742 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 143.85 6156.7 15766 -9609.3 -9609.3 21.718 21.672 9.9849 1.5925e+05 2024-05-10 05:53:49,928 INFO [main.py:798]
{rank 0/64} MD step = 441100 step time: 00:00:00.379969 Performance: 35.505 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:53:56,966 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 140.79 5690.8 15431 -9740.1 -9740.1 21.723 21.677 9.986 1.593e+05 2024-05-10 05:54:39,265 INFO [main.py:798]
{rank 0/64} MD step = 441200 step time: 00:00:00.374081 Performance: 35.505 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:54:45,868 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 138.94 5556.3 15228 -9671.9 -9671.9 21.729 21.683 9.9891 1.593e+05 2024-05-10 05:55:24,600 INFO [main.py:798]
{rank 0/64} MD step = 441300 step time: 00:00:00.411583 Performance: 35.506 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:55:31,921 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 141.39 5679.2 15497 -9817.7 -9817.7 21.736 21.687 9.9888 1.5934e+05 2024-05-10 05:56:10,279 INFO [main.py:798]
{rank 0/64} MD step = 441400 step time: 00:00:00.383438 Performance: 35.506 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:56:18,970 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 139.6 5444.9 15300 -9855.4 -9855.4 21.74 21.691 9.9916 1.5936e+05 2024-05-10 05:56:58,302 INFO [main.py:798]
{rank 0/64} MD step = 441500 step time: 00:00:00.431656 Performance: 35.506 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:57:05,504 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 138.78 5456 15210 -9754.2 -9754.2 21.744 21.697 9.9937 1.5944e+05 2024-05-10 05:57:44,498 INFO [main.py:798]
{rank 0/64} MD step = 441600 step time: 00:00:00.413905 Performance: 35.507 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:57:53,128 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 139.92 5509.1 15335 -9826 -9826 21.75 21.706 9.9959 1.5945e+05 2024-05-10 05:58:32,096 INFO [main.py:798]
{rank 0/64} MD step = 441700 step time: 00:00:00.394816 Performance: 35.507 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:58:39,827 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 138.54 5579 15185 -9605.5 -9605.5 21.754 21.709 9.9968 1.595e+05 2024-05-10 05:59:18,043 INFO [main.py:798]
{rank 0/64} MD step = 441800 step time: 00:00:00.371617 Performance: 35.507 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 05:59:25,028 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 139.28 5533.8 15265 -9731.5 -9731.5 21.762 21.714 10 1.5955e+05 2024-05-10 06:00:03,073 INFO [main.py:798]
{rank 0/64} MD step = 441900 step time: 00:00:00.366989 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:00:13,136 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 139.01 5511.9 15236 -9723.7 -9723.7 21.766 21.719 10.003 1.5959e+05 2024-05-10 06:00:51,822 INFO [main.py:798]
{rank 0/64} MD step = 442000 step time: 00:00:00.373270 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:01:01,664 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 138.16 5454.4 15143 -9688.5 -9688.5 21.771 21.725 10.004 1.5963e+05 2024-05-10 06:01:40,524 INFO [main.py:798]
{rank 0/64} MD step = 442100 step time: 00:00:00.352190 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:01:47,724 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 142.25 5933.8 15591 -9657 -9657 21.776 21.729 10.005 1.5965e+05 2024-05-10 06:02:27,670 INFO [main.py:798]
{rank 0/64} MD step = 442200 step time: 00:00:00.391704 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:02:34,029 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 139.95 5719.9 15339 -9618.9 -9618.9 21.78 21.733 10.01 1.5969e+05 2024-05-10 06:03:16,681 INFO [main.py:798]
{rank 0/64} MD step = 442300 step time: 00:00:00.377539 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:03:26,660 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 140 5715.8 15344 -9628.3 -9628.3 21.785 21.736 10.013 1.5972e+05 2024-05-10 06:04:05,504 INFO [main.py:798]
{rank 0/64} MD step = 442400 step time: 00:00:00.398690 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:04:11,812 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 139.46 5537.1 15285 -9747.7 -9747.7 21.79 21.74 10.016 1.5974e+05 2024-05-10 06:04:50,862 INFO [main.py:798]
{rank 0/64} MD step = 442500 step time: 00:00:00.378278 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:05:03,711 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 141.57 5901.7 15516 -9614.7 -9614.7 21.795 21.745 10.019 1.598e+05 2024-05-10 06:05:43,581 INFO [main.py:798]
{rank 0/64} MD step = 442600 step time: 00:00:00.351554 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:05:50,796 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 138.52 5500.4 15182 -9681.1 -9681.1 21.801 21.75 10.022 1.598e+05 2024-05-10 06:06:31,263 INFO [main.py:798]
{rank 0/64} MD step = 442700 step time: 00:00:00.392240 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:06:39,564 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 139.78 5604.6 15320 -9715.2 -9715.2 21.806 21.756 10.024 1.5983e+05 2024-05-10 06:07:17,051 INFO [main.py:798]
{rank 0/64} MD step = 442800 step time: 00:00:00.424640 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:07:25,318 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 139.43 5598.8 15282 -9682.9 -9682.9 21.81 21.76 10.028 1.5986e+05 2024-05-10 06:08:03,419 INFO [main.py:798]
{rank 0/64} MD step = 442900 step time: 00:00:00.381685 Performance: 35.509 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:08:11,410 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 140.1 5678.2 15356 -9677.3 -9677.3 21.813 21.765 10.03 1.599e+05 2024-05-10 06:08:49,485 INFO [main.py:798]
{rank 0/64} MD step = 443000 step time: 00:00:00.398176 Performance: 35.509 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:08:59,801 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 138.37 5499.8 15166 -9665.9 -9665.9 21.818 21.77 10.031 1.5993e+05 2024-05-10 06:09:36,533 INFO [main.py:798]
{rank 0/64} MD step = 443100 step time: 00:00:00.350401 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:09:43,583 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 138.88 5566.1 15221 -9655 -9655 21.822 21.775 10.033 1.5999e+05 2024-05-10 06:10:22,187 INFO [main.py:798]
{rank 0/64} MD step = 443200 step time: 00:00:00.361483 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:10:36,875 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 137.79 5349 15102 -9753.4 -9753.4 21.829 21.781 10.034 1.6004e+05 2024-05-10 06:11:15,095 INFO [main.py:798]
{rank 0/64} MD step = 443300 step time: 00:00:00.383747 Performance: 35.509 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:11:21,374 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 138.41 5451.1 15170 -9719.1 -9719.1 21.834 21.786 10.036 1.6006e+05 2024-05-10 06:11:59,849 INFO [main.py:798]
{rank 0/64} MD step = 443400 step time: 00:00:00.406062 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:12:08,221 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 142.73 5864.6 15644 -9779.3 -9779.3 21.839 21.79 10.04 1.6012e+05 2024-05-10 06:12:47,709 INFO [main.py:798]
{rank 0/64} MD step = 443500 step time: 00:00:00.407476 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:12:58,996 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 138.85 5518.5 15218 -9700 -9700 21.843 21.795 10.043 1.6014e+05 2024-05-10 06:13:37,033 INFO [main.py:798]
{rank 0/64} MD step = 443600 step time: 00:00:00.384917 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:13:44,876 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 141.9 5777.1 15552 -9775.2 -9775.2 21.849 21.799 10.044 1.6017e+05 2024-05-10 06:14:23,991 INFO [main.py:798]
{rank 0/64} MD step = 443700 step time: 00:00:00.365515 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:14:32,189 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 140.39 5626.1 15386 -9760.3 -9760.3 21.853 21.804 10.048 1.6023e+05 2024-05-10 06:15:13,314 INFO [main.py:798]
{rank 0/64} MD step = 443800 step time: 00:00:00.385709 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:15:21,630 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 139.8 5626.6 15323 -9696 -9696 21.858 21.811 10.049 1.6024e+05 2024-05-10 06:15:58,336 INFO [main.py:798]
{rank 0/64} MD step = 443900 step time: 00:00:00.378771 Performance: 35.511 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:16:06,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443900 88780 139.67 5843.6 15308 -9464.6 -9464.6 21.864 21.817 10.05 1.6032e+05 2024-05-10 06:16:44,617 INFO [main.py:798]
{rank 0/64} MD step = 444000 step time: 00:00:00.410567 Performance: 35.511 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:16:52,668 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444000 88800 140.14 5689.8 15359 -9669.5 -9669.5 21.868 21.821 10.051 1.6035e+05 2024-05-10 06:17:31,931 INFO [main.py:798]
{rank 0/64} MD step = 444100 step time: 00:00:00.395565 Performance: 35.511 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:17:38,719 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 137.63 5342.6 15084 -9741.7 -9741.7 21.875 21.827 10.057 1.6039e+05 2024-05-10 06:18:15,863 INFO [main.py:798]
{rank 0/64} MD step = 444200 step time: 00:00:00.396575 Performance: 35.512 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:18:27,276 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 141.47 5786.4 15505 -9718.9 -9718.9 21.879 21.832 10.059 1.6043e+05 2024-05-10 06:19:05,742 INFO [main.py:798]
{rank 0/64} MD step = 444300 step time: 00:00:00.383766 Performance: 35.512 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:19:12,703 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 138.89 5402.9 15223 -9820 -9820 21.884 21.837 10.06 1.6045e+05 2024-05-10 06:19:52,822 INFO [main.py:798]
{rank 0/64} MD step = 444400 step time: 00:00:00.369970 Performance: 35.512 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:20:01,124 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 139.63 5552.4 15304 -9751.5 -9751.5 21.888 21.842 10.061 1.6047e+05 2024-05-10 06:20:40,311 INFO [main.py:798]
{rank 0/64} MD step = 444500 step time: 00:00:00.366027 Performance: 35.512 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:20:49,042 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 137.77 5548.7 15100 -9551.3 -9551.3 21.892 21.848 10.065 1.6054e+05 2024-05-10 06:21:27,459 INFO [main.py:798]
{rank 0/64} MD step = 444600 step time: 00:00:00.356320 Performance: 35.513 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:21:40,905 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 139.1 5598.3 15246 -9647.3 -9647.3 21.897 21.854 10.067 1.6055e+05 2024-05-10 06:22:20,502 INFO [main.py:798]
{rank 0/64} MD step = 444700 step time: 00:00:00.390112 Performance: 35.512 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:22:30,642 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 142.32 6018.2 15599 -9580.6 -9580.6 21.902 21.858 10.07 1.606e+05 2024-05-10 06:23:08,787 INFO [main.py:798]
{rank 0/64} MD step = 444800 step time: 00:00:00.351839 Performance: 35.512 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:23:19,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444800 88960 140.01 5625.5 15345 -9719.7 -9719.7 21.908 21.863 10.072 1.6063e+05 2024-05-10 06:23:59,393 INFO [main.py:798]
{rank 0/64} MD step = 444900 step time: 00:00:00.391725 Performance: 35.512 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:24:12,771 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 137.18 5224.8 15036 -9810.7 -9810.7 21.914 21.866 10.073 1.6066e+05 2024-05-10 06:24:52,193 INFO [main.py:798]
{rank 0/64} MD step = 445000 step time: 00:00:00.374124 Performance: 35.511 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:25:03,840 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 140.58 5567.6 15408 -9840 -9840 21.917 21.872 10.073 1.6068e+05 2024-05-10 06:25:40,236 INFO [main.py:798]
{rank 0/64} MD step = 445100 step time: 00:00:00.375256 Performance: 35.511 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:25:51,060 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 139.43 5608.8 15281 -9672.5 -9672.5 21.921 21.878 10.075 1.6074e+05 2024-05-10 06:26:29,611 INFO [main.py:798]
{rank 0/64} MD step = 445200 step time: 00:00:00.407269 Performance: 35.511 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:26:38,026 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 141.09 5805.3 15463 -9658 -9658 21.926 21.883 10.076 1.6077e+05 2024-05-10 06:27:16,508 INFO [main.py:798]
{rank 0/64} MD step = 445300 step time: 00:00:00.415493 Performance: 35.511 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:27:24,832 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 139.71 5690.8 15313 -9622.2 -9622.2 21.931 21.888 10.078 1.6081e+05 2024-05-10 06:28:02,542 INFO [main.py:798]
{rank 0/64} MD step = 445400 step time: 00:00:00.380323 Performance: 35.512 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:28:10,630 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 137.62 5574.7 15084 -9509 -9509 21.936 21.893 10.079 1.6085e+05 2024-05-10 06:28:49,466 INFO [main.py:798]
{rank 0/64} MD step = 445500 step time: 00:00:00.360397 Performance: 35.512 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:29:00,669 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 138.88 5516.9 15222 -9704.7 -9704.7 21.942 21.899 10.082 1.6088e+05 2024-05-10 06:29:39,687 INFO [main.py:798]
{rank 0/64} MD step = 445600 step time: 00:00:00.359237 Performance: 35.512 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:29:48,322 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 139.47 5530.7 15286 -9755.3 -9755.3 21.947 21.903 10.083 1.6091e+05 2024-05-10 06:30:26,926 INFO [main.py:798]
{rank 0/64} MD step = 445700 step time: 00:00:00.332873 Performance: 35.512 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:30:42,109 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 141.4 5693.7 15497 -9803.7 -9803.7 21.953 21.908 10.086 1.6094e+05 2024-05-10 06:31:18,965 INFO [main.py:798]
{rank 0/64} MD step = 445800 step time: 00:00:00.373944 Performance: 35.511 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:31:30,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445800 89160 139.03 5448.1 15238 -9789.9 -9789.9 21.958 21.911 10.089 1.6096e+05 2024-05-10 06:32:09,649 INFO [main.py:798]
{rank 0/64} MD step = 445900 step time: 00:00:00.372090 Performance: 35.511 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:32:18,903 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 140.35 5654.3 15382 -9728.1 -9728.1 21.963 21.916 10.093 1.6099e+05 2024-05-10 06:32:56,974 INFO [main.py:798]
{rank 0/64} MD step = 446000 step time: 00:00:00.362105 Performance: 35.511 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:33:13,201 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 141.55 5720.5 15514 -9793 -9793 21.967 21.92 10.095 1.6107e+05 2024-05-10 06:33:53,580 INFO [main.py:798]
{rank 0/64} MD step = 446100 step time: 00:00:00.390354 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:34:02,820 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 141.16 5707.1 15471 -9764.2 -9764.2 21.97 21.924 10.097 1.6107e+05 2024-05-10 06:34:41,882 INFO [main.py:798]
{rank 0/64} MD step = 446200 step time: 00:00:00.371616 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:34:48,111 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 139.24 5490.4 15261 -9770.6 -9770.6 21.975 21.928 10.1 1.6111e+05 2024-05-10 06:35:27,842 INFO [main.py:798]
{rank 0/64} MD step = 446300 step time: 00:00:00.378319 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:35:36,348 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 140.57 5772.8 15406 -9633.4 -9633.4 21.978 21.931 10.101 1.6116e+05 2024-05-10 06:36:13,063 INFO [main.py:798]
{rank 0/64} MD step = 446400 step time: 00:00:00.372801 Performance: 35.511 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:36:25,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446400 89280 140.12 5646.7 15357 -9710.5 -9710.5 21.983 21.937 10.104 1.6118e+05 2024-05-10 06:37:05,894 INFO [main.py:798]
{rank 0/64} MD step = 446500 step time: 00:00:00.411996 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:37:15,253 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 140.22 5708.5 15368 -9659.9 -9659.9 21.987 21.942 10.106 1.6123e+05 2024-05-10 06:37:53,968 INFO [main.py:798]
{rank 0/64} MD step = 446600 step time: 00:00:00.367137 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:38:05,057 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 140.68 5704.4 15419 -9714.4 -9714.4 21.991 21.947 10.106 1.6126e+05 2024-05-10 06:38:43,975 INFO [main.py:798]
{rank 0/64} MD step = 446700 step time: 00:00:00.359534 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:38:52,120 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 139.8 5595.9 15322 -9726.3 -9726.3 21.995 21.951 10.108 1.613e+05 2024-05-10 06:39:34,503 INFO [main.py:798]
{rank 0/64} MD step = 446800 step time: 00:00:00.355365 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:39:53,545 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 139.33 5667 15270 -9603.4 -9603.4 22.001 21.954 10.111 1.6139e+05 2024-05-10 06:40:32,861 INFO [main.py:798]
{rank 0/64} MD step = 446900 step time: 00:00:00.381516 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:40:41,755 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 140.24 5701.1 15370 -9669 -9669 22.007 21.961 10.112 1.6136e+05 2024-05-10 06:41:21,141 INFO [main.py:798]
{rank 0/64} MD step = 447000 step time: 00:00:00.359291 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:41:29,038 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 140.13 5711.4 15358 -9647 -9647 22.011 21.965 10.113 1.6141e+05 2024-05-10 06:42:13,387 INFO [main.py:798]
{rank 0/64} MD step = 447100 step time: 00:00:00.433692 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:42:19,353 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 140.92 5785.2 15445 -9660.2 -9660.2 22.016 21.971 10.116 1.6142e+05 2024-05-10 06:42:59,632 INFO [main.py:798]
{rank 0/64} MD step = 447200 step time: 00:00:00.413386 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:43:09,475 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 139.89 5614 15332 -9718 -9718 22.022 21.975 10.118 1.6147e+05 2024-05-10 06:43:48,627 INFO [main.py:798]
{rank 0/64} MD step = 447300 step time: 00:00:00.401067 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:43:58,959 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 140.62 5807.9 15412 -9603.7 -9603.7 22.026 21.979 10.121 1.6151e+05 2024-05-10 06:44:38,878 INFO [main.py:798]
{rank 0/64} MD step = 447400 step time: 00:00:00.384709 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:44:52,723 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 142.14 5841.2 15579 -9737.9 -9737.9 22.032 21.983 10.121 1.6153e+05 2024-05-10 06:45:56,090 INFO [main.py:798]
{rank 0/64} MD step = 447500 step time: 00:00:00.387112 Performance: 35.503 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:46:04,969 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 137.75 5348 15097 -9749.2 -9749.2 22.038 21.988 10.126 1.6158e+05 2024-05-10 06:46:43,097 INFO [main.py:798]
{rank 0/64} MD step = 447600 step time: 00:00:00.383225 Performance: 35.504 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:46:52,156 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 140.15 5615.1 15360 -9745 -9745 22.042 21.991 10.128 1.6162e+05 2024-05-10 06:47:31,484 INFO [main.py:798]
{rank 0/64} MD step = 447700 step time: 00:00:00.361681 Performance: 35.504 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:47:42,702 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 137.87 5449.9 15110 -9660.6 -9660.6 22.048 21.993 10.132 1.6163e+05 2024-05-10 06:48:21,472 INFO [main.py:798]
{rank 0/64} MD step = 447800 step time: 00:00:00.367075 Performance: 35.503 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:48:30,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447800 89560 140.77 5709 15428 -9719.1 -9719.1 22.052 21.999 10.135 1.6166e+05 2024-05-10 06:49:10,748 INFO [main.py:798]
{rank 0/64} MD step = 447900 step time: 00:00:00.371047 Performance: 35.503 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:49:27,561 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 139.69 5605.3 15310 -9704.5 -9704.5 22.056 22.003 10.138 1.6168e+05 2024-05-10 06:50:06,821 INFO [main.py:798]
{rank 0/64} MD step = 448000 step time: 00:00:00.336167 Performance: 35.502 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:50:13,683 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 140.12 5707 15357 -9650 -9650 22.062 22.008 10.139 1.6173e+05 2024-05-10 06:50:53,709 INFO [main.py:798]
{rank 0/64} MD step = 448100 step time: 00:00:00.373506 Performance: 35.502 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:51:00,731 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 140.09 5753.9 15354 -9600 -9600 22.066 22.015 10.144 1.6175e+05 2024-05-10 06:51:43,873 INFO [main.py:798]
{rank 0/64} MD step = 448200 step time: 00:00:00.365110 Performance: 35.502 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:51:55,605 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 139.1 5530.8 15246 -9714.7 -9714.7 22.071 22.019 10.145 1.618e+05 2024-05-10 06:52:34,686 INFO [main.py:798]
{rank 0/64} MD step = 448300 step time: 00:00:00.349736 Performance: 35.502 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 06:52:46,544 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 139.36 5603.1 15274 -9671.1 -9671.1 22.074 22.022 10.148 1.6185e+05 2024-05-10 06:53:24,466 INFO [main.py:798]
{rank 0/64} MD step = 448400 step time: 00:00:00.375338 Performance: 35.502 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 06:53:42,644 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 139.7 5574.5 15311 -9736.9 -9736.9 22.078 22.027 10.15 1.6189e+05 2024-05-10 06:54:24,144 INFO [main.py:798]
{rank 0/64} MD step = 448500 step time: 00:00:00.361819 Performance: 35.500 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 06:54:50,237 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 139.15 5637.3 15251 -9613.5 -9613.5 22.082 22.033 10.15 1.6191e+05 2024-05-10 06:55:29,345 INFO [main.py:798]
{rank 0/64} MD step = 448600 step time: 00:00:00.401954 Performance: 35.497 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 06:55:46,011 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 141.79 5909.4 15541 -9631.2 -9631.2 22.087 22.037 10.151 1.6196e+05 2024-05-10 06:56:28,682 INFO [main.py:798]
{rank 0/64} MD step = 448700 step time: 00:00:00.370656 Performance: 35.495 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 06:56:35,869 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 138.11 5524.9 15137 -9611.8 -9611.8 22.093 22.039 10.154 1.6198e+05 2024-05-10 06:57:11,992 INFO [main.py:798]
{rank 0/64} MD step = 448800 step time: 00:00:00.355437 Performance: 35.496 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 06:57:19,655 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 137.86 5334.5 15109 -9774.8 -9774.8 22.099 22.048 10.156 1.62e+05 2024-05-10 06:57:59,440 INFO [main.py:798]
{rank 0/64} MD step = 448900 step time: 00:00:00.362859 Performance: 35.496 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 06:58:05,180 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448900 89780 140.18 5726.8 15364 -9637.4 -9637.4 22.104 22.053 10.159 1.6207e+05 2024-05-10 06:58:47,355 INFO [main.py:798]
{rank 0/64} MD step = 449000 step time: 00:00:00.402463 Performance: 35.497 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 06:59:14,969 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 139.22 5574.6 15259 -9684.2 -9684.2 22.108 22.06 10.161 1.6209e+05 2024-05-10 06:59:52,494 INFO [main.py:798]
{rank 0/64} MD step = 449100 step time: 00:00:00.362919 Performance: 35.494 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:00:00,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449100 89820 139.76 5636.9 15318 -9681.3 -9681.3 22.112 22.066 10.164 1.6211e+05 2024-05-10 07:00:40,467 INFO [main.py:798]
{rank 0/64} MD step = 449200 step time: 00:00:00.371542 Performance: 35.494 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:00:48,039 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 140.54 5757.6 15403 -9645.8 -9645.8 22.116 22.07 10.167 1.6214e+05 2024-05-10 07:01:27,565 INFO [main.py:798]
{rank 0/64} MD step = 449300 step time: 00:00:00.340190 Performance: 35.494 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:01:36,851 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 138.87 5503.9 15220 -9716.1 -9716.1 22.123 22.076 10.167 1.6219e+05 2024-05-10 07:02:14,807 INFO [main.py:798]
{rank 0/64} MD step = 449400 step time: 00:00:00.339221 Performance: 35.495 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:02:24,014 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 140.41 5654.4 15389 -9734.6 -9734.6 22.128 22.08 10.168 1.622e+05 2024-05-10 07:03:01,372 INFO [main.py:798]
{rank 0/64} MD step = 449500 step time: 00:00:00.356625 Performance: 35.495 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:03:14,693 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 138.36 5682 15164 -9482.4 -9482.4 22.133 22.085 10.168 1.6227e+05 2024-05-10 07:03:54,407 INFO [main.py:798]
{rank 0/64} MD step = 449600 step time: 00:00:00.389596 Performance: 35.494 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:04:02,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449600 89920 141.08 5735 15462 -9727.2 -9727.2 22.138 22.088 10.169 1.6227e+05 2024-05-10 07:04:40,357 INFO [main.py:798]
{rank 0/64} MD step = 449700 step time: 00:00:00.387230 Performance: 35.495 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:04:47,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449700 89940 139.67 5677.3 15308 -9630.3 -9630.3 22.145 22.094 10.172 1.6233e+05 2024-05-10 07:05:26,990 INFO [main.py:798]
{rank 0/64} MD step = 449800 step time: 00:00:00.360779 Performance: 35.495 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:05:42,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449800 89960 140.25 5655.4 15372 -9716.7 -9716.7 22.148 22.098 10.174 1.6236e+05 2024-05-10 07:06:21,563 INFO [main.py:798]
{rank 0/64} MD step = 449900 step time: 00:00:00.402697 Performance: 35.494 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:06:31,918 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 140.81 5894.8 15433 -9538.6 -9538.6 22.151 22.1 10.177 1.624e+05 2024-05-10 07:07:10,709 INFO [main.py:798]
{rank 0/64} MD step = 450000 step time: 00:00:00.405888 Performance: 35.494 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:07:15,979 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 139.8 5614 15322 -9708.1 -9708.1 22.156 22.105 10.178 1.6241e+05 2024-05-10 07:07:55,813 INFO [main.py:798]
{rank 0/64} MD step = 450100 step time: 00:00:00.406024 Performance: 35.494 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:08:09,123 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 138.8 5571.4 15213 -9641.7 -9641.7 22.159 22.109 10.182 1.6247e+05 2024-05-10 07:08:48,302 INFO [main.py:798]
{rank 0/64} MD step = 450200 step time: 00:00:00.407137 Performance: 35.494 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:09:06,662 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 142.13 5901.6 15577 -9675.9 -9675.9 22.166 22.115 10.184 1.6248e+05 2024-05-10 07:09:44,399 INFO [main.py:798]
{rank 0/64} MD step = 450300 step time: 00:00:00.417220 Performance: 35.493 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:09:54,377 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 140.47 5747.3 15395 -9648 -9648 22.172 22.119 10.185 1.6253e+05 2024-05-10 07:10:31,447 INFO [main.py:798]
{rank 0/64} MD step = 450400 step time: 00:00:00.385383 Performance: 35.493 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:10:43,671 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 140.37 5709.8 15384 -9674.7 -9674.7 22.178 22.124 10.188 1.6257e+05 2024-05-10 07:11:24,465 INFO [main.py:798]
{rank 0/64} MD step = 450500 step time: 00:00:00.395520 Performance: 35.492 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:11:40,830 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 140.67 5715.5 15417 -9701.9 -9701.9 22.183 22.129 10.193 1.6259e+05 2024-05-10 07:12:18,591 INFO [main.py:798]
{rank 0/64} MD step = 450600 step time: 00:00:00.379727 Performance: 35.491 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:12:29,974 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 138.42 5548.3 15171 -9622.9 -9622.9 22.186 22.133 10.195 1.6263e+05 2024-05-10 07:13:08,768 INFO [main.py:798]
{rank 0/64} MD step = 450700 step time: 00:00:00.339840 Performance: 35.491 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:13:39,771 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 138.64 5519.3 15195 -9675.8 -9675.8 22.19 22.14 10.197 1.6266e+05 2024-05-10 07:14:19,880 INFO [main.py:798]
{rank 0/64} MD step = 450800 step time: 00:00:00.381190 Performance: 35.487 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:14:30,223 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 139.29 5603.1 15266 -9663.1 -9663.1 22.195 22.145 10.199 1.627e+05 2024-05-10 07:15:07,634 INFO [main.py:798]
{rank 0/64} MD step = 450900 step time: 00:00:00.376963 Performance: 35.488 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:15:13,099 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 141.71 5848.8 15531 -9682.6 -9682.6 22.199 22.152 10.201 1.6271e+05 2024-05-10 07:15:52,958 INFO [main.py:798]
{rank 0/64} MD step = 451000 step time: 00:00:00.415348 Performance: 35.488 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:16:01,683 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 141.79 5871.4 15540 -9668.5 -9668.5 22.202 22.157 10.202 1.6275e+05 2024-05-10 07:16:39,443 INFO [main.py:798]
{rank 0/64} MD step = 451100 step time: 00:00:00.415395 Performance: 35.489 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:16:57,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451100 90220 140.46 5632.4 15394 -9761.8 -9761.8 22.206 22.162 10.205 1.628e+05 2024-05-10 07:17:35,297 INFO [main.py:798]
{rank 0/64} MD step = 451200 step time: 00:00:00.354261 Performance: 35.487 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:17:48,255 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 142.02 5934.6 15565 -9630.8 -9630.8 22.211 22.168 10.208 1.6285e+05 2024-05-10 07:18:27,336 INFO [main.py:798]
{rank 0/64} MD step = 451300 step time: 00:00:00.378730 Performance: 35.487 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:18:39,374 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 138.99 5531.3 15234 -9702.6 -9702.6 22.214 22.173 10.212 1.6288e+05 2024-05-10 07:19:18,653 INFO [main.py:798]
{rank 0/64} MD step = 451400 step time: 00:00:00.383351 Performance: 35.486 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:19:31,191 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 138.82 5485.9 15214 -9728.5 -9728.5 22.219 22.179 10.214 1.6292e+05 2024-05-10 07:20:09,792 INFO [main.py:798]
{rank 0/64} MD step = 451500 step time: 00:00:00.440321 Performance: 35.486 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:20:17,119 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 138.68 5472.7 15199 -9726.4 -9726.4 22.224 22.185 10.215 1.6296e+05 2024-05-10 07:20:56,425 INFO [main.py:798]
{rank 0/64} MD step = 451600 step time: 00:00:00.386427 Performance: 35.486 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:21:04,644 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 138.02 5539.1 15128 -9588.6 -9588.6 22.231 22.19 10.218 1.6299e+05 2024-05-10 07:21:46,390 INFO [main.py:798]
{rank 0/64} MD step = 451700 step time: 00:00:00.371353 Performance: 35.486 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:22:02,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451700 90340 139.09 5411.5 15245 -9833.4 -9833.4 22.235 22.197 10.222 1.6304e+05 2024-05-10 07:22:41,230 INFO [main.py:798]
{rank 0/64} MD step = 451800 step time: 00:00:00.380279 Performance: 35.485 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:22:54,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451800 90360 139.69 5554.2 15310 -9755.6 -9755.6 22.24 22.202 10.225 1.6308e+05 2024-05-10 07:23:32,661 INFO [main.py:798]
{rank 0/64} MD step = 451900 step time: 00:00:00.450232 Performance: 35.485 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:23:41,738 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 139.86 5601.2 15329 -9728 -9728 22.246 22.208 10.229 1.6314e+05 2024-05-10 07:24:21,162 INFO [main.py:798]
{rank 0/64} MD step = 452000 step time: 00:00:00.391373 Performance: 35.485 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 07:24:36,683 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 138.68 5493.4 15199 -9705.6 -9705.6 22.253 22.214 10.231 1.6317e+05 2024-05-10 07:25:16,491 INFO [main.py:798]
{rank 0/64} MD step = 452100 step time: 00:00:00.385331 Performance: 35.484 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 07:25:24,593 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 140.59 5823.8 15408 -9584.6 -9584.6 22.256 22.219 10.235 1.6321e+05 2024-05-10 07:26:06,912 INFO [main.py:798]
{rank 0/64} MD step = 452200 step time: 00:00:00.396968 Performance: 35.483 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 07:26:54,379 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 138.6 5467.8 15191 -9723.5 -9723.5 22.261 22.225 10.237 1.6326e+05 2024-05-10 07:27:39,078 INFO [main.py:798]
{rank 0/64} MD step = 452300 step time: 00:00:00.374077 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 07:27:47,497 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 141.74 5748.4 15535 -9786.6 -9786.6 22.265 22.229 10.239 1.6327e+05 2024-05-10 07:28:26,573 INFO [main.py:798]
{rank 0/64} MD step = 452400 step time: 00:00:00.422188 Performance: 35.477 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 07:28:34,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452400 90480 140.57 5639.2 15407 -9767.6 -9767.6 22.273 22.233 10.24 1.6332e+05 2024-05-10 07:29:13,287 INFO [main.py:798]
{rank 0/64} MD step = 452500 step time: 00:00:00.386707 Performance: 35.477 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 07:29:20,517 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 138.43 5480.9 15173 -9691.7 -9691.7 22.278 22.237 10.243 1.6338e+05 2024-05-10 07:29:59,927 INFO [main.py:798]
{rank 0/64} MD step = 452600 step time: 00:00:00.383645 Performance: 35.477 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 07:30:12,801 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 141.52 5818.9 15511 -9691.7 -9691.7 22.281 22.241 10.243 1.6342e+05 2024-05-10 07:30:52,373 INFO [main.py:798]
{rank 0/64} MD step = 452700 step time: 00:00:00.371062 Performance: 35.477 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 07:31:08,194 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 141.45 5904.8 15503 -9597.9 -9597.9 22.285 22.246 10.247 1.6347e+05 2024-05-10 07:31:47,504 INFO [main.py:798]
{rank 0/64} MD step = 452800 step time: 00:00:00.373163 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 07:31:55,116 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 139.66 5643 15307 -9664 -9664 22.289 22.25 10.247 1.6351e+05 2024-05-10 07:32:34,109 INFO [main.py:798]
{rank 0/64} MD step = 452900 step time: 00:00:00.407415 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 07:32:44,360 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 139.78 5684.4 15321 -9636.1 -9636.1 22.291 22.255 10.249 1.6353e+05 2024-05-10 07:33:23,866 INFO [main.py:798]
{rank 0/64} MD step = 453000 step time: 00:00:00.339930 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 07:33:41,288 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 139.29 5576.8 15267 -9689.7 -9689.7 22.296 22.262 10.254 1.6358e+05 2024-05-10 07:34:18,481 INFO [main.py:798]
{rank 0/64} MD step = 453100 step time: 00:00:00.371357 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 07:34:23,873 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 139.25 5492.1 15262 -9769.8 -9769.8 22.302 22.266 10.257 1.636e+05 2024-05-10 07:35:03,115 INFO [main.py:798]
{rank 0/64} MD step = 453200 step time: 00:00:00.341784 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 07:35:17,061 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 138.22 5534.5 15149 -9614.2 -9614.2 22.308 22.271 10.261 1.6365e+05 2024-05-10 07:35:57,507 INFO [main.py:798]
{rank 0/64} MD step = 453300 step time: 00:00:00.381902 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 07:36:09,702 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 140.04 5680.5 15349 -9668.2 -9668.2 22.311 22.277 10.262 1.6372e+05 2024-05-10 07:36:51,812 INFO [main.py:798]
{rank 0/64} MD step = 453400 step time: 00:00:00.350104 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 07:37:00,153 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 137.3 5310.2 15048 -9737.6 -9737.6 22.316 22.283 10.265 1.6373e+05 2024-05-10 07:37:39,379 INFO [main.py:798]
{rank 0/64} MD step = 453500 step time: 00:00:00.401423 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 07:37:51,447 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 139.46 5563.9 15286 -9721.6 -9721.6 22.32 22.289 10.266 1.6379e+05 2024-05-10 07:38:30,696 INFO [main.py:798]
{rank 0/64} MD step = 453600 step time: 00:00:00.382554 Performance: 35.473 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 07:39:48,442 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 139.27 5723.5 15264 -9540.4 -9540.4 22.326 22.293 10.268 1.638e+05 2024-05-10 07:40:23,649 INFO [main.py:798]
{rank 0/64} MD step = 453700 step time: 00:00:00.344284 Performance: 35.463 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 07:40:54,213 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 140.14 5700.4 15360 -9659.2 -9659.2 22.33 22.299 10.271 1.6384e+05 2024-05-10 07:41:34,348 INFO [main.py:798]
{rank 0/64} MD step = 453800 step time: 00:00:00.411564 Performance: 35.460 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 07:41:42,830 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 139.7 5600.2 15311 -9711.1 -9711.1 22.335 22.304 10.274 1.6387e+05 2024-05-10 07:42:20,092 INFO [main.py:798]
{rank 0/64} MD step = 453900 step time: 00:00:00.366896 Performance: 35.460 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 07:42:25,558 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 137.72 5386.3 15094 -9707.9 -9707.9 22.341 22.308 10.278 1.6392e+05 2024-05-10 07:43:03,731 INFO [main.py:798]
{rank 0/64} MD step = 454000 step time: 00:00:00.388999 Performance: 35.461 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 07:43:13,272 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 139.75 5523.8 15316 -9792.5 -9792.5 22.344 22.314 10.28 1.6393e+05 2024-05-10 07:43:52,034 INFO [main.py:798]
{rank 0/64} MD step = 454100 step time: 00:00:00.418527 Performance: 35.461 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 07:44:06,885 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 138.84 5547.2 15216 -9669.3 -9669.3 22.347 22.321 10.283 1.6401e+05 2024-05-10 07:44:45,205 INFO [main.py:798]
{rank 0/64} MD step = 454200 step time: 00:00:00.426006 Performance: 35.460 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 07:44:55,194 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 139.7 5543.6 15311 -9767.8 -9767.8 22.352 22.327 10.286 1.6403e+05 2024-05-10 07:45:33,435 INFO [main.py:798]
{rank 0/64} MD step = 454300 step time: 00:00:00.408634 Performance: 35.460 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 07:45:47,499 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 140.6 5683.4 15410 -9726.7 -9726.7 22.355 22.333 10.289 1.6406e+05 2024-05-10 07:46:26,010 INFO [main.py:798]
{rank 0/64} MD step = 454400 step time: 00:00:00.414431 Performance: 35.460 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 07:46:38,505 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 142.62 5860.3 15632 -9771.2 -9771.2 22.36 22.34 10.29 1.6411e+05 2024-05-10 07:47:16,118 INFO [main.py:798]
{rank 0/64} MD step = 454500 step time: 00:00:00.373974 Performance: 35.460 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 07:47:22,052 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 141.21 5883 15477 -9594 -9594 22.364 22.346 10.293 1.6413e+05 2024-05-10 07:48:01,261 INFO [main.py:798]
{rank 0/64} MD step = 454600 step time: 00:00:00.353712 Performance: 35.460 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 07:48:12,897 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 141.7 5879.5 15530 -9650.7 -9650.7 22.368 22.35 10.295 1.6418e+05 2024-05-10 07:48:54,226 INFO [main.py:798]
{rank 0/64} MD step = 454700 step time: 00:00:00.336154 Performance: 35.459 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 07:49:00,134 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 139.18 5704.1 15255 -9550.5 -9550.5 22.374 22.355 10.297 1.6422e+05 2024-05-10 07:49:39,743 INFO [main.py:798]
{rank 0/64} MD step = 454800 step time: 00:00:00.370776 Performance: 35.460 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 07:49:51,769 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 138.56 5515.2 15186 -9671.3 -9671.3 22.378 22.362 10.3 1.6426e+05 2024-05-10 07:50:30,656 INFO [main.py:798]
{rank 0/64} MD step = 454900 step time: 00:00:00.406940 Performance: 35.460 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 07:51:51,632 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 139.95 5616.5 15338 -9722 -9722 22.384 22.366 10.304 1.6428e+05 2024-05-10 07:52:31,163 INFO [main.py:798]
{rank 0/64} MD step = 455000 step time: 00:00:00.390365 Performance: 35.448 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 07:52:50,655 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 140.01 5630.1 15346 -9715.5 -9715.5 22.391 22.369 10.307 1.643e+05 2024-05-10 07:53:31,150 INFO [main.py:798]
{rank 0/64} MD step = 455100 step time: 00:00:00.385009 Performance: 35.446 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 07:53:43,160 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 141.09 5787.5 15464 -9676.1 -9676.1 22.394 22.374 10.311 1.6436e+05 2024-05-10 07:54:21,505 INFO [main.py:798]
{rank 0/64} MD step = 455200 step time: 00:00:00.378918 Performance: 35.446 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 07:54:29,593 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 138.6 5479.6 15190 -9710.8 -9710.8 22.398 22.378 10.312 1.6438e+05 2024-05-10 07:55:09,752 INFO [main.py:798]
{rank 0/64} MD step = 455300 step time: 00:00:00.393808 Performance: 35.446 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 07:55:43,808 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 139.11 5505.7 15246 -9740.4 -9740.4 22.402 22.385 10.313 1.6442e+05 2024-05-10 07:56:21,360 INFO [main.py:798]
{rank 0/64} MD step = 455400 step time: 00:00:00.372905 Performance: 35.442 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 07:56:38,007 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 141.62 5848.7 15522 -9673.3 -9673.3 22.407 22.39 10.315 1.6446e+05 2024-05-10 07:57:16,595 INFO [main.py:798]
{rank 0/64} MD step = 455500 step time: 00:00:00.376857 Performance: 35.441 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 07:57:26,386 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 138.96 5619.6 15230 -9610.2 -9610.2 22.411 22.395 10.317 1.6453e+05 2024-05-10 07:58:05,931 INFO [main.py:798]
{rank 0/64} MD step = 455600 step time: 00:00:00.385354 Performance: 35.441 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 07:58:58,348 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 138.92 5431.5 15226 -9794.2 -9794.2 22.416 22.398 10.321 1.6456e+05 2024-05-10 07:59:38,037 INFO [main.py:798]
{rank 0/64} MD step = 455700 step time: 00:00:00.390528 Performance: 35.434 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 07:59:50,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455700 91140 138.76 5596.5 15209 -9612.3 -9612.3 22.42 22.403 10.323 1.6458e+05 2024-05-10 08:00:30,429 INFO [main.py:798]
{rank 0/64} MD step = 455800 step time: 00:00:00.396963 Performance: 35.434 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 08:01:07,320 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 140.19 5710.5 15365 -9654.1 -9654.1 22.425 22.409 10.326 1.6461e+05 2024-05-10 08:01:52,657 INFO [main.py:798]
{rank 0/64} MD step = 455900 step time: 00:00:00.377818 Performance: 35.429 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-10 08:02:05,340 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 139.85 5693.1 15327 -9634.2 -9634.2 22.431 22.414 10.326 1.6463e+05 2024-05-10 08:02:44,231 INFO [main.py:798]
{rank 0/64} MD step = 456000 step time: 00:00:00.406958 Performance: 35.428 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-10 08:02:57,898 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 140.42 5636.6 15391 -9754.1 -9754.1 22.436 22.42 10.328 1.6469e+05 2024-05-10 08:03:36,983 INFO [main.py:798]
{rank 0/64} MD step = 456100 step time: 00:00:00.382444 Performance: 35.427 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-10 08:04:35,657 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 141.26 5794 15483 -9688.7 -9688.7 22.44 22.424 10.329 1.6471e+05 2024-05-10 08:05:17,391 INFO [main.py:798]
{rank 0/64} MD step = 456200 step time: 00:00:00.379958 Performance: 35.419 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 08:05:43,860 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 138.49 5445.9 15179 -9733.1 -9733.1 22.443 22.429 10.332 1.6474e+05 2024-05-10 08:06:21,258 INFO [main.py:798]
{rank 0/64} MD step = 456300 step time: 00:00:00.354114 Performance: 35.417 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 08:06:29,186 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 139.33 5498.4 15271 -9772.2 -9772.2 22.447 22.433 10.336 1.6479e+05 2024-05-10 08:07:08,222 INFO [main.py:798]
{rank 0/64} MD step = 456400 step time: 00:00:00.348376 Performance: 35.417 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 08:07:16,843 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 138.91 5535.5 15225 -9689.2 -9689.2 22.453 22.438 10.338 1.6481e+05 2024-05-10 08:07:55,905 INFO [main.py:798]
{rank 0/64} MD step = 456500 step time: 00:00:00.358196 Performance: 35.417 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 08:08:18,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456500 91300 141.01 5893.7 15455 -9561.2 -9561.2 22.458 22.443 10.342 1.6485e+05 2024-05-10 08:08:55,458 INFO [main.py:798]
{rank 0/64} MD step = 456600 step time: 00:00:00.387959 Performance: 35.416 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 08:09:07,414 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 140.98 5658.6 15452 -9793.4 -9793.4 22.463 22.45 10.344 1.6487e+05 2024-05-10 08:09:45,316 INFO [main.py:798]
{rank 0/64} MD step = 456700 step time: 00:00:00.363352 Performance: 35.415 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 08:09:52,788 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 139.02 5596.2 15236 -9640.3 -9640.3 22.468 22.456 10.347 1.6491e+05 2024-05-10 08:10:33,587 INFO [main.py:798]
{rank 0/64} MD step = 456800 step time: 00:00:00.389017 Performance: 35.415 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 08:10:43,757 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 139.91 5595.4 15335 -9739.3 -9739.3 22.471 22.46 10.347 1.6496e+05 2024-05-10 08:11:23,014 INFO [main.py:798]
{rank 0/64} MD step = 456900 step time: 00:00:00.389045 Performance: 35.415 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 08:11:41,052 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 141.42 5863.3 15500 -9636.6 -9636.6 22.475 22.463 10.349 1.6498e+05 2024-05-10 08:12:38,539 INFO [main.py:798]
{rank 0/64} MD step = 457000 step time: 00:00:00.420639 Performance: 35.411 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 08:12:49,382 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 142.18 5977.7 15583 -9605.6 -9605.6 22.482 22.471 10.35 1.6504e+05 2024-05-10 08:13:28,280 INFO [main.py:798]
{rank 0/64} MD step = 457100 step time: 00:00:00.412975 Performance: 35.411 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 08:13:36,797 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 140.13 5657.8 15358 -9700.6 -9700.6 22.487 22.477 10.352 1.6503e+05 2024-05-10 08:14:15,469 INFO [main.py:798]
{rank 0/64} MD step = 457200 step time: 00:00:00.398264 Performance: 35.411 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 08:14:28,077 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 138.74 5482.7 15206 -9723.2 -9723.2 22.493 22.484 10.356 1.651e+05 2024-05-10 08:15:06,064 INFO [main.py:798]
{rank 0/64} MD step = 457300 step time: 00:00:00.389480 Performance: 35.411 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 08:15:19,641 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 140.4 5691.6 15388 -9696.2 -9696.2 22.498 22.488 10.359 1.6513e+05 2024-05-10 08:15:59,827 INFO [main.py:798]
{rank 0/64} MD step = 457400 step time: 00:00:00.411312 Performance: 35.410 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 08:16:18,579 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 138.31 5395.7 15159 -9763.3 -9763.3 22.502 22.494 10.361 1.6517e+05 2024-05-10 08:16:56,192 INFO [main.py:798]
{rank 0/64} MD step = 457500 step time: 00:00:00.383782 Performance: 35.409 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 08:17:16,765 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 138.4 5434.4 15169 -9734.1 -9734.1 22.509 22.499 10.364 1.6517e+05 2024-05-10 08:17:55,654 INFO [main.py:798]
{rank 0/64} MD step = 457600 step time: 00:00:00.392560 Performance: 35.407 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 08:18:05,801 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 140.62 5676.8 15412 -9734.8 -9734.8 22.513 22.504 10.366 1.6521e+05 2024-05-10 08:18:51,658 INFO [main.py:798]
{rank 0/64} MD step = 457700 step time: 00:00:00.374308 Performance: 35.406 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 08:19:01,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457700 91540 142.75 6009.4 15645 -9635.6 -9635.6 22.517 22.509 10.368 1.6525e+05 2024-05-10 08:19:40,199 INFO [main.py:798]
{rank 0/64} MD step = 457800 step time: 00:00:00.380133 Performance: 35.406 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 08:19:47,507 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 140.19 5558.2 15366 -9807.3 -9807.3 22.522 22.513 10.371 1.6527e+05 2024-05-10 08:20:26,036 INFO [main.py:798]
{rank 0/64} MD step = 457900 step time: 00:00:00.390515 Performance: 35.407 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 08:20:41,014 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457900 91580 138.02 5354.7 15127 -9772.3 -9772.3 22.527 22.518 10.372 1.6532e+05 2024-05-10 08:21:19,620 INFO [main.py:798]
{rank 0/64} MD step = 458000 step time: 00:00:00.361261 Performance: 35.406 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 08:21:33,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458000 91600 142.21 5786.8 15587 -9799.7 -9799.7 22.534 22.523 10.373 1.6535e+05 2024-05-10 08:22:12,643 INFO [main.py:798]
{rank 0/64} MD step = 458100 step time: 00:00:00.355177 Performance: 35.405 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 08:22:22,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458100 91620 139.74 5662.3 15315 -9653.1 -9653.1 22.541 22.527 10.375 1.6541e+05 2024-05-10 08:23:00,272 INFO [main.py:798]
{rank 0/64} MD step = 458200 step time: 00:00:00.396881 Performance: 35.405 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 08:23:13,465 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 139.18 5550.1 15255 -9704.7 -9704.7 22.546 22.532 10.376 1.6543e+05 2024-05-10 08:23:53,919 INFO [main.py:798]
{rank 0/64} MD step = 458300 step time: 00:00:00.356314 Performance: 35.405 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 08:24:03,348 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 139.75 5628 15317 -9688.8 -9688.8 22.553 22.538 10.381 1.6545e+05 2024-05-10 08:24:41,718 INFO [main.py:798]
{rank 0/64} MD step = 458400 step time: 00:00:00.362568 Performance: 35.405 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 08:24:49,274 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 140.31 5609.8 15378 -9768.5 -9768.5 22.56 22.543 10.383 1.655e+05 2024-05-10 08:25:29,297 INFO [main.py:798]
{rank 0/64} MD step = 458500 step time: 00:00:00.405406 Performance: 35.405 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 08:25:56,902 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 139.79 5595.9 15321 -9725.2 -9725.2 22.563 22.547 10.388 1.6554e+05 2024-05-10 08:26:37,518 INFO [main.py:798]
{rank 0/64} MD step = 458600 step time: 00:00:00.420892 Performance: 35.402 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 08:26:47,027 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 138.95 5623.4 15229 -9605.5 -9605.5 22.568 22.551 10.39 1.6555e+05 2024-05-10 08:27:24,735 INFO [main.py:798]
{rank 0/64} MD step = 458700 step time: 00:00:00.409447 Performance: 35.402 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 08:27:32,002 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 138.68 5447.4 15199 -9752.1 -9752.1 22.573 22.554 10.393 1.6558e+05 2024-05-10 08:28:11,647 INFO [main.py:798]
{rank 0/64} MD step = 458800 step time: 00:00:00.368127 Performance: 35.402 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 08:28:34,819 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 140.57 5685.7 15406 -9720.5 -9720.5 22.578 22.559 10.394 1.6562e+05 2024-05-10 08:29:23,326 INFO [main.py:798]
{rank 0/64} MD step = 458900 step time: 00:00:00.363812 Performance: 35.399 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 08:29:33,886 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 138.46 5521.1 15175 -9654.1 -9654.1 22.582 22.564 10.395 1.6565e+05 2024-05-10 08:30:13,530 INFO [main.py:798]
{rank 0/64} MD step = 459000 step time: 00:00:00.351586 Performance: 35.399 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 08:31:17,448 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 138.46 5581.4 15175 -9593.6 -9593.6 22.586 22.569 10.397 1.6567e+05 2024-05-10 08:31:56,264 INFO [main.py:798]
{rank 0/64} MD step = 459100 step time: 00:00:00.370409 Performance: 35.390 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 08:32:09,421 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 140.74 5671.7 15426 -9754.1 -9754.1 22.591 22.573 10.4 1.657e+05 2024-05-10 08:32:48,881 INFO [main.py:798]
{rank 0/64} MD step = 459200 step time: 00:00:00.377245 Performance: 35.390 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 08:34:00,942 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 141.88 5947 15550 -9603.3 -9603.3 22.596 22.579 10.403 1.6574e+05 2024-05-10 08:34:38,463 INFO [main.py:798]
{rank 0/64} MD step = 459300 step time: 00:00:00.372679 Performance: 35.380 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 08:35:01,221 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 140.55 5706.2 15405 -9698.7 -9698.7 22.601 22.585 10.405 1.658e+05 2024-05-10 08:35:38,903 INFO [main.py:798]
{rank 0/64} MD step = 459400 step time: 00:00:00.390077 Performance: 35.378 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 08:35:57,617 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 140.27 5626 15374 -9748 -9748 22.607 22.591 10.409 1.6584e+05 2024-05-10 08:36:35,053 INFO [main.py:798]
{rank 0/64} MD step = 459500 step time: 00:00:00.394717 Performance: 35.377 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 08:36:43,680 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 140.13 5717 15358 -9641.1 -9641.1 22.612 22.596 10.411 1.6586e+05 2024-05-10 08:37:25,699 INFO [main.py:798]
{rank 0/64} MD step = 459600 step time: 00:00:00.346205 Performance: 35.377 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 08:37:58,205 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 138.43 5510.5 15172 -9661.1 -9661.1 22.618 22.603 10.413 1.6589e+05 2024-05-10 08:38:37,014 INFO [main.py:798]
{rank 0/64} MD step = 459700 step time: 00:00:00.422714 Performance: 35.373 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 08:38:52,358 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 139.07 5594.7 15242 -9647.4 -9647.4 22.623 22.607 10.418 1.659e+05 2024-05-10 08:39:30,687 INFO [main.py:798]
{rank 0/64} MD step = 459800 step time: 00:00:00.430821 Performance: 35.372 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 08:39:40,740 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 138.86 5555.7 15219 -9663.5 -9663.5 22.627 22.612 10.422 1.6598e+05 2024-05-10 08:40:17,041 INFO [main.py:798]
{rank 0/64} MD step = 459900 step time: 00:00:00.399974 Performance: 35.373 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 08:40:26,919 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 140.71 5733.4 15422 -9688.5 -9688.5 22.632 22.616 10.426 1.6599e+05 2024-05-10 08:41:05,829 INFO [main.py:798]
{rank 0/64} MD step = 460000 step time: 00:00:00.394502 Performance: 35.373 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 08:41:15,574 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 139.69 5632.6 15311 -9677.9 -9677.9 22.637 22.621 10.429 1.6604e+05 2024-05-10 08:41:57,322 INFO [main.py:798]
{rank 0/64} MD step = 460100 step time: 00:00:00.432552 Performance: 35.372 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 08:42:09,108 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 140.1 5736.3 15355 -9619.1 -9619.1 22.64 22.627 10.431 1.6606e+05 2024-05-10 08:42:46,123 INFO [main.py:798]
{rank 0/64} MD step = 460200 step time: 00:00:00.369818 Performance: 35.372 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 08:42:54,018 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460200 92040 140.38 5633.8 15386 -9751.8 -9751.8 22.644 22.633 10.432 1.6608e+05 2024-05-10 08:43:32,482 INFO [main.py:798]
{rank 0/64} MD step = 460300 step time: 00:00:00.375816 Performance: 35.373 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 08:43:50,248 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 142.23 5857.5 15589 -9731.1 -9731.1 22.65 22.638 10.433 1.6613e+05 2024-05-10 08:44:28,387 INFO [main.py:798]
{rank 0/64} MD step = 460400 step time: 00:00:00.354618 Performance: 35.372 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 08:44:42,291 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 141.08 5938.6 15462 -9523.8 -9523.8 22.653 22.643 10.436 1.6619e+05 2024-05-10 08:45:19,349 INFO [main.py:798]
{rank 0/64} MD step = 460500 step time: 00:00:00.382425 Performance: 35.371 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 08:46:02,574 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 138.62 5561.1 15193 -9632.3 -9632.3 22.657 22.646 10.439 1.662e+05 2024-05-10 08:46:40,928 INFO [main.py:798]
{rank 0/64} MD step = 460600 step time: 00:00:00.359029 Performance: 35.366 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 08:48:47,463 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 139.71 5634.6 15312 -9677.4 -9677.4 22.663 22.652 10.442 1.6624e+05 2024-05-10 08:49:33,665 INFO [main.py:798]
{rank 0/64} MD step = 460700 step time: 00:00:00.376457 Performance: 35.347 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 08:50:15,239 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 140.31 5717.3 15378 -9660.5 -9660.5 22.667 22.657 10.445 1.6624e+05 2024-05-10 08:50:54,758 INFO [main.py:798]
{rank 0/64} MD step = 460800 step time: 00:00:00.422132 Performance: 35.342 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 08:51:02,453 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 140.94 5782.1 15447 -9664.5 -9664.5 22.67 22.66 10.448 1.6628e+05 2024-05-10 08:51:42,383 INFO [main.py:798]
{rank 0/64} MD step = 460900 step time: 00:00:00.344433 Performance: 35.342 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 08:51:53,036 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460900 92180 140.75 5677.2 15427 -9749.6 -9749.6 22.674 22.663 10.449 1.6633e+05 2024-05-10 08:52:32,365 INFO [main.py:798]
{rank 0/64} MD step = 461000 step time: 00:00:00.373864 Performance: 35.342 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 08:52:43,423 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 141.38 5832.5 15495 -9662.8 -9662.8 22.679 22.667 10.452 1.6636e+05 2024-05-10 08:53:23,423 INFO [main.py:798]
{rank 0/64} MD step = 461100 step time: 00:00:00.375900 Performance: 35.341 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 08:53:33,556 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 140.31 5730.8 15378 -9646.9 -9646.9 22.685 22.672 10.454 1.6641e+05 2024-05-10 08:54:11,524 INFO [main.py:798]
{rank 0/64} MD step = 461200 step time: 00:00:00.371778 Performance: 35.342 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 08:54:21,318 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 140.44 5687.9 15393 -9704.9 -9704.9 22.69 22.676 10.455 1.6643e+05 2024-05-10 08:55:10,651 INFO [main.py:798]
{rank 0/64} MD step = 461300 step time: 00:00:00.385338 Performance: 35.340 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 08:55:22,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461300 92260 139.68 5612 15309 -9696.9 -9696.9 22.697 22.681 10.459 1.6647e+05 2024-05-10 08:56:01,420 INFO [main.py:798]
{rank 0/64} MD step = 461400 step time: 00:00:00.344891 Performance: 35.340 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 08:56:08,932 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 139.19 5591.8 15255 -9663.2 -9663.2 22.701 22.684 10.462 1.6652e+05 2024-05-10 08:56:48,525 INFO [main.py:798]
{rank 0/64} MD step = 461500 step time: 00:00:00.343424 Performance: 35.340 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 08:57:12,045 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 141.05 5784.5 15459 -9674.5 -9674.5 22.706 22.687 10.463 1.6651e+05 2024-05-10 08:57:52,881 INFO [main.py:798]
{rank 0/64} MD step = 461600 step time: 00:00:00.377111 Performance: 35.337 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 08:58:02,927 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 141.31 5828 15488 -9660.2 -9660.2 22.71 22.693 10.465 1.6656e+05 2024-05-10 08:58:42,194 INFO [main.py:798]
{rank 0/64} MD step = 461700 step time: 00:00:00.361192 Performance: 35.337 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 08:58:53,674 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 141.18 5819.1 15474 -9654.8 -9654.8 22.716 22.696 10.468 1.6658e+05 2024-05-10 08:59:33,844 INFO [main.py:798]
{rank 0/64} MD step = 461800 step time: 00:00:00.385100 Performance: 35.337 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 08:59:46,362 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 141.95 5950.2 15558 -9607.6 -9607.6 22.721 22.701 10.47 1.6663e+05 2024-05-10 09:00:25,891 INFO [main.py:798]
{rank 0/64} MD step = 461900 step time: 00:00:00.381533 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:00:41,108 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 141.01 5671.3 15454 -9783 -9783 22.727 22.705 10.472 1.6666e+05 2024-05-10 09:01:18,634 INFO [main.py:798]
{rank 0/64} MD step = 462000 step time: 00:00:00.377428 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:01:26,408 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 138.76 5369.6 15208 -9838.7 -9838.7 22.73 22.712 10.474 1.667e+05 2024-05-10 09:02:04,815 INFO [main.py:798]
{rank 0/64} MD step = 462100 step time: 00:00:00.388386 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:02:17,552 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 139.57 5493.8 15297 -9803.3 -9803.3 22.734 22.717 10.475 1.6674e+05 2024-05-10 09:02:55,146 INFO [main.py:798]
{rank 0/64} MD step = 462200 step time: 00:00:00.389594 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:03:06,802 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462200 92440 140.9 5844.6 15442 -9597.8 -9597.8 22.739 22.723 10.476 1.6677e+05 2024-05-10 09:03:44,767 INFO [main.py:798]
{rank 0/64} MD step = 462300 step time: 00:00:00.377069 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:03:55,589 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 141.73 5922.3 15534 -9611.8 -9611.8 22.744 22.729 10.477 1.6682e+05 2024-05-10 09:04:33,073 INFO [main.py:798]
{rank 0/64} MD step = 462400 step time: 00:00:00.378887 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:04:40,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462400 92480 139.06 5564.6 15241 -9676.2 -9676.2 22.747 22.733 10.479 1.6683e+05 2024-05-10 09:05:19,645 INFO [main.py:798]
{rank 0/64} MD step = 462500 step time: 00:00:00.383744 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:05:28,680 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 139.53 5611.2 15292 -9681.1 -9681.1 22.755 22.738 10.483 1.6691e+05 2024-05-10 09:06:06,715 INFO [main.py:798]
{rank 0/64} MD step = 462600 step time: 00:00:00.382524 Performance: 35.337 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:06:16,436 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 139.88 5666.3 15331 -9664.9 -9664.9 22.76 22.742 10.485 1.6692e+05 2024-05-10 09:06:54,666 INFO [main.py:798]
{rank 0/64} MD step = 462700 step time: 00:00:00.357550 Performance: 35.337 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:07:04,719 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 139.15 5543.3 15250 -9707.1 -9707.1 22.768 22.746 10.486 1.6697e+05 2024-05-10 09:07:42,947 INFO [main.py:798]
{rank 0/64} MD step = 462800 step time: 00:00:00.374898 Performance: 35.337 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:07:49,116 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 140.07 5625.9 15352 -9726.4 -9726.4 22.771 22.753 10.489 1.67e+05 2024-05-10 09:08:27,177 INFO [main.py:798]
{rank 0/64} MD step = 462900 step time: 00:00:00.407481 Performance: 35.338 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:08:33,635 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 141.11 5857.6 15466 -9608.7 -9608.7 22.777 22.758 10.491 1.6706e+05 2024-05-10 09:09:15,447 INFO [main.py:798]
{rank 0/64} MD step = 463000 step time: 00:00:00.426888 Performance: 35.338 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:09:23,715 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 139.25 5560.8 15262 -9701.4 -9701.4 22.781 22.761 10.492 1.6708e+05 2024-05-10 09:10:01,283 INFO [main.py:798]
{rank 0/64} MD step = 463100 step time: 00:00:00.407385 Performance: 35.338 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:10:10,227 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 137.41 5488.2 15060 -9572.1 -9572.1 22.786 22.767 10.495 1.6711e+05 2024-05-10 09:10:49,693 INFO [main.py:798]
{rank 0/64} MD step = 463200 step time: 00:00:00.366660 Performance: 35.338 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:10:59,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463200 92640 139.14 5540.2 15250 -9709.5 -9709.5 22.788 22.772 10.499 1.6715e+05 2024-05-10 09:11:39,190 INFO [main.py:798]
{rank 0/64} MD step = 463300 step time: 00:00:00.376890 Performance: 35.338 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:11:52,350 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 141.18 5819.9 15474 -9653.9 -9653.9 22.794 22.777 10.502 1.6717e+05 2024-05-10 09:12:31,391 INFO [main.py:798]
{rank 0/64} MD step = 463400 step time: 00:00:00.368622 Performance: 35.338 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:12:39,468 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 141.39 5724.4 15496 -9771.8 -9771.8 22.798 22.782 10.505 1.6721e+05 2024-05-10 09:13:16,650 INFO [main.py:798]
{rank 0/64} MD step = 463500 step time: 00:00:00.380463 Performance: 35.338 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:13:29,881 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 140.48 5798.7 15397 -9597.9 -9597.9 22.805 22.786 10.506 1.6725e+05 2024-05-10 09:14:08,531 INFO [main.py:798]
{rank 0/64} MD step = 463600 step time: 00:00:00.376390 Performance: 35.338 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:14:15,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463600 92720 139.51 5509.1 15290 -9780.9 -9780.9 22.813 22.792 10.508 1.6727e+05 2024-05-10 09:14:54,715 INFO [main.py:798]
{rank 0/64} MD step = 463700 step time: 00:00:00.356814 Performance: 35.338 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:15:02,768 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 140.37 5644.4 15385 -9740.2 -9740.2 22.818 22.798 10.508 1.6731e+05 2024-05-10 09:15:41,946 INFO [main.py:798]
{rank 0/64} MD step = 463800 step time: 00:00:00.361848 Performance: 35.339 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:15:50,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463800 92760 139.03 5634.8 15238 -9603.3 -9603.3 22.824 22.803 10.509 1.6735e+05 2024-05-10 09:16:28,255 INFO [main.py:798]
{rank 0/64} MD step = 463900 step time: 00:00:00.405803 Performance: 35.339 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:16:34,525 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 139.83 5538.3 15325 -9787 -9787 22.831 22.809 10.511 1.6741e+05 2024-05-10 09:17:12,386 INFO [main.py:798]
{rank 0/64} MD step = 464000 step time: 00:00:00.373526 Performance: 35.340 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:17:25,472 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 139.36 5630.7 15275 -9643.8 -9643.8 22.833 22.813 10.514 1.6742e+05 2024-05-10 09:18:02,040 INFO [main.py:798]
{rank 0/64} MD step = 464100 step time: 00:00:00.412744 Performance: 35.340 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:18:14,410 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 141.99 5785.8 15562 -9776 -9776 22.836 22.819 10.518 1.6748e+05 2024-05-10 09:18:53,007 INFO [main.py:798]
{rank 0/64} MD step = 464200 step time: 00:00:00.392684 Performance: 35.339 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:19:00,220 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 139.13 5463.3 15248 -9785 -9785 22.84 22.823 10.52 1.6752e+05 2024-05-10 09:19:40,517 INFO [main.py:798]
{rank 0/64} MD step = 464300 step time: 00:00:00.410404 Performance: 35.339 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:19:55,858 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 141.17 5679.7 15472 -9792.6 -9792.6 22.845 22.827 10.525 1.6757e+05 2024-05-10 09:20:35,440 INFO [main.py:798]
{rank 0/64} MD step = 464400 step time: 00:00:00.406944 Performance: 35.339 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:20:47,621 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 139.96 5610.3 15340 -9729.3 -9729.3 22.849 22.833 10.527 1.6759e+05 2024-05-10 09:21:26,068 INFO [main.py:798]
{rank 0/64} MD step = 464500 step time: 00:00:00.407773 Performance: 35.338 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:21:36,005 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 139.25 5597.7 15262 -9664.4 -9664.4 22.854 22.837 10.528 1.6765e+05 2024-05-10 09:22:14,241 INFO [main.py:798]
{rank 0/64} MD step = 464600 step time: 00:00:00.408170 Performance: 35.338 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:22:22,958 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 139.07 5502.4 15242 -9739.5 -9739.5 22.86 22.842 10.531 1.6767e+05 2024-05-10 09:23:01,702 INFO [main.py:798]
{rank 0/64} MD step = 464700 step time: 00:00:00.424722 Performance: 35.339 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:23:13,418 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 139.04 5434.2 15239 -9804.6 -9804.6 22.865 22.848 10.534 1.677e+05 2024-05-10 09:23:50,370 INFO [main.py:798]
{rank 0/64} MD step = 464800 step time: 00:00:00.361301 Performance: 35.339 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:24:03,445 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 139.22 5558.8 15259 -9700 -9700 22.869 22.854 10.535 1.6776e+05 2024-05-10 09:24:42,214 INFO [main.py:798]
{rank 0/64} MD step = 464900 step time: 00:00:00.352878 Performance: 35.338 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:24:51,506 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 140.97 5687.9 15450 -9762.5 -9762.5 22.874 22.859 10.536 1.678e+05 2024-05-10 09:25:33,031 INFO [main.py:798]
{rank 0/64} MD step = 465000 step time: 00:00:00.342223 Performance: 35.338 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:25:54,319 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 138.69 5542.9 15201 -9657.6 -9657.6 22.876 22.864 10.54 1.6782e+05 2024-05-10 09:26:32,793 INFO [main.py:798]
{rank 0/64} MD step = 465100 step time: 00:00:00.358418 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:26:50,872 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 140.95 5831.4 15448 -9616.9 -9616.9 22.881 22.87 10.541 1.6787e+05 2024-05-10 09:27:29,636 INFO [main.py:798]
{rank 0/64} MD step = 465200 step time: 00:00:00.416323 Performance: 35.335 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:27:49,124 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 139.37 5616.8 15275 -9657.8 -9657.8 22.884 22.875 10.543 1.6791e+05 2024-05-10 09:28:27,051 INFO [main.py:798]
{rank 0/64} MD step = 465300 step time: 00:00:00.417019 Performance: 35.334 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:29:06,021 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 141.04 5707.3 15458 -9751.1 -9751.1 22.89 22.879 10.546 1.6793e+05 2024-05-10 09:29:43,151 INFO [main.py:798]
{rank 0/64} MD step = 465400 step time: 00:00:00.375853 Performance: 35.329 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 09:30:23,628 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 139.28 5651.8 15265 -9613.4 -9613.4 22.895 22.884 10.55 1.6797e+05 2024-05-10 09:31:01,770 INFO [main.py:798]
{rank 0/64} MD step = 465500 step time: 00:00:00.375906 Performance: 35.325 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-10 09:31:17,582 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 139.96 5613.7 15340 -9725.9 -9725.9 22.898 22.889 10.553 1.6799e+05 2024-05-10 09:31:55,936 INFO [main.py:798]
{rank 0/64} MD step = 465600 step time: 00:00:00.373236 Performance: 35.324 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-10 09:32:11,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465600 93120 139.57 5750.5 15297 -9546.6 -9546.6 22.903 22.894 10.556 1.6801e+05 2024-05-10 09:32:49,153 INFO [main.py:798]
{rank 0/64} MD step = 465700 step time: 00:00:00.350918 Performance: 35.323 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-10 09:33:35,084 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 139.93 5646 15336 -9690.1 -9690.1 22.91 22.899 10.558 1.6805e+05 2024-05-10 09:34:13,373 INFO [main.py:798]
{rank 0/64} MD step = 465800 step time: 00:00:00.363973 Performance: 35.318 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-10 09:34:32,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465800 93160 139.98 5811.3 15342 -9530.6 -9530.6 22.916 22.905 10.561 1.681e+05 2024-05-10 09:35:11,196 INFO [main.py:798]
{rank 0/64} MD step = 465900 step time: 00:00:00.339385 Performance: 35.316 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-10 09:35:28,177 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 139.15 5562.8 15251 -9687.8 -9687.8 22.922 22.909 10.561 1.6812e+05 2024-05-10 09:36:13,597 INFO [main.py:798]
{rank 0/64} MD step = 466000 step time: 00:00:00.362284 Performance: 35.314 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-10 09:36:28,051 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 140.19 5678.6 15365 -9686.7 -9686.7 22.929 22.915 10.565 1.6817e+05 2024-05-10 09:37:09,424 INFO [main.py:798]
{rank 0/64} MD step = 466100 step time: 00:00:00.343746 Performance: 35.313 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-10 09:37:19,149 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 140.27 5513.1 15374 -9861 -9861 22.933 22.92 10.567 1.6816e+05 2024-05-10 09:37:56,358 INFO [main.py:798]
{rank 0/64} MD step = 466200 step time: 00:00:00.331600 Performance: 35.314 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-10 09:38:10,352 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 141.26 5692 15482 -9790.5 -9790.5 22.938 22.925 10.57 1.6822e+05 2024-05-10 09:38:53,013 INFO [main.py:798]
{rank 0/64} MD step = 466300 step time: 00:00:00.389109 Performance: 35.312 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-10 09:39:14,025 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 139.51 5546.9 15291 -9743.9 -9743.9 22.943 22.932 10.575 1.6823e+05 2024-05-10 09:39:50,874 INFO [main.py:798]
{rank 0/64} MD step = 466400 step time: 00:00:00.394942 Performance: 35.311 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-10 09:40:00,611 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 140.51 5684.7 15400 -9715.5 -9715.5 22.948 22.936 10.577 1.6829e+05 2024-05-10 09:40:40,004 INFO [main.py:798]
{rank 0/64} MD step = 466500 step time: 00:00:00.366844 Performance: 35.311 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-10 09:40:56,408 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 141.44 5836.6 15502 -9665.3 -9665.3 22.953 22.942 10.581 1.6833e+05 2024-05-10 09:41:36,345 INFO [main.py:798]
{rank 0/64} MD step = 466600 step time: 00:00:00.407877 Performance: 35.310 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-10 09:41:49,829 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 139.75 5520.7 15317 -9796.5 -9796.5 22.959 22.949 10.583 1.6837e+05 2024-05-10 09:42:28,632 INFO [main.py:798]
{rank 0/64} MD step = 466700 step time: 00:00:00.396179 Performance: 35.309 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-10 09:42:43,669 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 138.48 5484.5 15178 -9693.2 -9693.2 22.965 22.954 10.584 1.684e+05 2024-05-10 09:43:23,137 INFO [main.py:798]
{rank 0/64} MD step = 466800 step time: 00:00:00.369981 Performance: 35.308 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-10 09:43:36,095 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 138.66 5614.1 15198 -9583.6 -9583.6 22.972 22.958 10.587 1.6843e+05 2024-05-10 09:44:12,885 INFO [main.py:798]
{rank 0/64} MD step = 466900 step time: 00:00:00.398431 Performance: 35.308 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-10 09:44:37,300 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 139.09 5506.2 15245 -9738.4 -9738.4 22.978 22.962 10.59 1.6849e+05 2024-05-10 09:45:14,331 INFO [main.py:798]
{rank 0/64} MD step = 467000 step time: 00:00:00.399124 Performance: 35.306 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-10 09:45:28,860 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 142.86 6035.5 15658 -9622.4 -9622.4 22.984 22.966 10.594 1.6853e+05 2024-05-10 09:46:11,205 INFO [main.py:798]
{rank 0/64} MD step = 467100 step time: 00:00:00.477453 Performance: 35.305 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-10 09:46:30,468 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 139.34 5667 15271 -9604.4 -9604.4 22.988 22.97 10.596 1.6858e+05 2024-05-10 09:47:11,626 INFO [main.py:798]
{rank 0/64} MD step = 467200 step time: 00:00:00.382688 Performance: 35.303 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-10 09:47:26,270 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 139.52 5639.9 15292 -9652.1 -9652.1 22.992 22.975 10.597 1.6861e+05 2024-05-10 09:48:08,722 INFO [main.py:798]
{rank 0/64} MD step = 467300 step time: 00:00:00.375687 Performance: 35.302 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-10 09:48:27,918 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 141.7 5906.4 15531 -9624.5 -9624.5 23 22.978 10.6 1.6862e+05 2024-05-10 09:49:06,656 INFO [main.py:798]
{rank 0/64} MD step = 467400 step time: 00:00:00.374289 Performance: 35.301 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-10 09:49:47,141 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 139.48 5557.6 15287 -9729.6 -9729.6 23.006 22.983 10.605 1.6865e+05 2024-05-10 09:50:27,303 INFO [main.py:798]
{rank 0/64} MD step = 467500 step time: 00:00:00.341925 Performance: 35.296 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-10 09:50:39,271 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 139.92 5559.7 15336 -9776.2 -9776.2 23.011 22.989 10.607 1.6869e+05 2024-05-10 09:51:21,148 INFO [main.py:798]
{rank 0/64} MD step = 467600 step time: 00:00:00.370124 Performance: 35.295 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-10 09:51:42,299 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 139.08 5462.4 15243 -9781 -9781 23.015 22.994 10.609 1.6877e+05 2024-05-10 09:52:20,478 INFO [main.py:798]
{rank 0/64} MD step = 467700 step time: 00:00:00.388851 Performance: 35.294 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-10 09:52:45,140 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 138.71 5520.8 15202 -9681.6 -9681.6 23.018 22.999 10.61 1.6879e+05 2024-05-10 09:53:27,062 INFO [main.py:798]
{rank 0/64} MD step = 467800 step time: 00:00:00.387588 Performance: 35.291 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-10 09:53:51,572 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 141.27 5755.8 15483 -9727.4 -9727.4 23.021 23.004 10.613 1.6885e+05 2024-05-10 09:54:27,703 INFO [main.py:798]
{rank 0/64} MD step = 467900 step time: 00:00:00.366652 Performance: 35.289 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-10 09:54:52,419 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 139.02 5464.9 15237 -9771.9 -9771.9 23.027 23.009 10.614 1.689e+05 2024-05-10 09:55:28,273 INFO [main.py:798]
{rank 0/64} MD step = 468000 step time: 00:00:00.356497 Performance: 35.287 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-10 09:55:51,261 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 139.53 5630.6 15292 -9661.7 -9661.7 23.031 23.014 10.617 1.6895e+05 2024-05-10 09:56:28,634 INFO [main.py:798]
{rank 0/64} MD step = 468100 step time: 00:00:00.388232 Performance: 35.285 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-10 09:56:50,625 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 140.02 5648.4 15346 -9697.6 -9697.6 23.039 23.019 10.619 1.6896e+05 2024-05-10 09:57:26,364 INFO [main.py:798]
{rank 0/64} MD step = 468200 step time: 00:00:00.355671 Performance: 35.284 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-10 09:57:51,150 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 142 5847.5 15563 -9715.7 -9715.7 23.043 23.023 10.622 1.6901e+05 2024-05-10 09:58:28,559 INFO [main.py:798]
{rank 0/64} MD step = 468300 step time: 00:00:00.380950 Performance: 35.282 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-10 09:58:51,662 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 141.01 5682.2 15455 -9772.3 -9772.3 23.048 23.028 10.624 1.6906e+05 2024-05-10 09:59:28,149 INFO [main.py:798]
{rank 0/64} MD step = 468400 step time: 00:00:00.365126 Performance: 35.280 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-10 09:59:51,132 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 139.9 5693.6 15334 -9639.9 -9639.9 23.054 23.032 10.625 1.6912e+05 2024-05-10 10:00:33,512 INFO [main.py:798]
{rank 0/64} MD step = 468500 step time: 00:00:00.368574 Performance: 35.278 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-10 10:00:47,644 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 140.94 5685.7 15447 -9761.6 -9761.6 23.058 23.036 10.625 1.6913e+05 2024-05-10 10:01:27,723 INFO [main.py:798]
{rank 0/64} MD step = 468600 step time: 00:00:00.364592 Performance: 35.277 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-10 10:01:50,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468600 93720 139.85 5570.1 15328 -9758 -9758 23.062 23.04 10.628 1.6921e+05 2024-05-10 10:02:30,352 INFO [main.py:798]
{rank 0/64} MD step = 468700 step time: 00:00:00.359930 Performance: 35.275 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-10 10:02:51,268 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 138.65 5490.9 15196 -9705.5 -9705.5 23.067 23.045 10.631 1.6923e+05 2024-05-10 10:03:37,919 INFO [main.py:798]
{rank 0/64} MD step = 468800 step time: 00:00:00.370393 Performance: 35.272 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-10 10:03:59,652 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 139.97 5638.7 15341 -9702.2 -9702.2 23.071 23.051 10.633 1.6927e+05 2024-05-10 10:04:37,199 INFO [main.py:798]
{rank 0/64} MD step = 468900 step time: 00:00:00.377152 Performance: 35.271 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-10 10:04:56,142 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 138.29 5566.1 15156 -9590.1 -9590.1 23.076 23.055 10.636 1.6931e+05 2024-05-10 10:05:33,336 INFO [main.py:798]
{rank 0/64} MD step = 469000 step time: 00:00:00.350756 Performance: 35.270 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-10 10:05:52,229 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 139.87 5652.1 15330 -9677.4 -9677.4 23.08 23.062 10.64 1.6935e+05 2024-05-10 10:06:33,843 INFO [main.py:798]
{rank 0/64} MD step = 469100 step time: 00:00:00.432980 Performance: 35.268 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-10 10:07:03,661 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 139.7 5695.1 15311 -9616.2 -9616.2 23.087 23.066 10.641 1.694e+05 2024-05-10 10:07:43,842 INFO [main.py:798]
{rank 0/64} MD step = 469200 step time: 00:00:00.430320 Performance: 35.265 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-10 10:08:17,386 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 139.29 5506.9 15266 -9759.4 -9759.4 23.091 23.073 10.644 1.6941e+05 2024-05-10 10:08:54,954 INFO [main.py:798]
{rank 0/64} MD step = 469300 step time: 00:00:00.398669 Performance: 35.261 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-10 10:09:19,569 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 138.28 5445.9 15156 -9709.9 -9709.9 23.096 23.078 10.648 1.695e+05 2024-05-10 10:09:57,911 INFO [main.py:798]
{rank 0/64} MD step = 469400 step time: 00:00:00.390683 Performance: 35.259 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-10 10:10:29,085 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 139.94 5736.7 15338 -9601 -9601 23.101 23.083 10.651 1.6952e+05 2024-05-10 10:11:14,149 INFO [main.py:798]
{rank 0/64} MD step = 469500 step time: 00:00:00.405572 Performance: 35.255 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-10 10:11:33,944 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 140.38 5809.5 15386 -9576.3 -9576.3 23.107 23.088 10.653 1.6957e+05 2024-05-10 10:12:13,169 INFO [main.py:798]
{rank 0/64} MD step = 469600 step time: 00:00:00.377695 Performance: 35.253 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-10 10:12:49,600 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 139.8 5574.2 15322 -9748.3 -9748.3 23.112 23.095 10.655 1.6959e+05 2024-05-10 10:13:28,137 INFO [main.py:798]
{rank 0/64} MD step = 469700 step time: 00:00:00.380228 Performance: 35.249 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-10 10:13:58,881 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 139.15 5577.2 15251 -9674.2 -9674.2 23.115 23.101 10.657 1.6964e+05 2024-05-10 10:14:34,327 INFO [main.py:798]
{rank 0/64} MD step = 469800 step time: 00:00:00.335855 Performance: 35.247 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-10 10:15:46,849 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 142.07 5909.5 15571 -9661.5 -9661.5 23.119 23.106 10.66 1.6967e+05 2024-05-10 10:16:24,511 INFO [main.py:798]
{rank 0/64} MD step = 469900 step time: 00:00:00.333644 Performance: 35.237 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-10 10:17:13,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469900 93980 139.32 5522 15269 -9747.3 -9747.3 23.124 23.112 10.662 1.697e+05 2024-05-10 10:17:53,114 INFO [main.py:798]
{rank 0/64} MD step = 470000 step time: 00:00:00.359731 Performance: 35.231 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-10 10:19:18,630 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 139.95 5577.6 15338 -9760.7 -9760.7 23.129 23.117 10.664 1.6974e+05 2024-05-10 10:19:54,342 INFO [main.py:798]
{rank 0/64} MD step = 470100 step time: 00:00:00.363184 Performance: 35.220 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-10 10:21:31,727 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 140.78 5745.5 15430 -9684.1 -9684.1 23.135 23.121 10.666 1.6977e+05 2024-05-10 10:22:10,216 INFO [main.py:798]
{rank 0/64} MD step = 470200 step time: 00:00:00.374821 Performance: 35.207 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-10 10:23:29,331 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 140.55 5841.3 15405 -9563.4 -9563.4 23.14 23.125 10.667 1.698e+05 2024-05-10 10:24:05,286 INFO [main.py:798]
{rank 0/64} MD step = 470300 step time: 00:00:00.345450 Performance: 35.197 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-10 10:25:34,146 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 138.58 5653.3 15188 -9534.7 -9534.7 23.143 23.13 10.67 1.6984e+05 2024-05-10 10:26:13,563 INFO [main.py:798]
{rank 0/64} MD step = 470400 step time: 00:00:00.351785 Performance: 35.185 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-10 10:27:31,095 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 139.8 5584.2 15322 -9737.9 -9737.9 23.148 23.136 10.672 1.6986e+05 2024-05-10 10:28:08,093 INFO [main.py:798]
{rank 0/64} MD step = 470500 step time: 00:00:00.355083 Performance: 35.175 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-10 10:29:08,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470500 94100 138.98 5597.7 15232 -9634.3 -9634.3 23.155 23.142 10.675 1.6989e+05 2024-05-10 10:29:50,877 INFO [main.py:798]
{rank 0/64} MD step = 470600 step time: 00:00:00.347755 Performance: 35.167 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-10 10:30:25,454 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 139.53 5626.5 15292 -9665.8 -9665.8 23.16 23.147 10.678 1.6993e+05 2024-05-10 10:31:26,936 INFO [main.py:798]
{rank 0/64} MD step = 470700 step time: 00:00:00.362669 Performance: 35.160 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-10 10:32:44,630 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 140.01 5521.4 15346 -9824.4 -9824.4 23.165 23.151 10.682 1.6995e+05 2024-05-10 10:33:31,801 INFO [main.py:798]
{rank 0/64} MD step = 470800 step time: 00:00:00.373808 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 10:35:19,823 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 138.83 5514.1 15216 -9701.7 -9701.7 23.171 23.156 10.685 1.7001e+05 2024-05-10 10:36:14,340 INFO [main.py:798]
{rank 0/64} MD step = 470900 step time: 00:00:00.368330 Performance: 35.131 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 10:37:17,151 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 140.92 5697.9 15446 -9747.6 -9747.6 23.178 23.159 10.689 1.7003e+05 2024-05-10 10:38:01,070 INFO [main.py:798]
{rank 0/64} MD step = 471000 step time: 00:00:00.409051 Performance: 35.122 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 10:39:11,099 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 137.7 5285.5 15092 -9806.9 -9806.9 23.183 23.164 10.691 1.701e+05 2024-05-10 10:39:54,755 INFO [main.py:798]
{rank 0/64} MD step = 471100 step time: 00:00:00.374080 Performance: 35.112 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 10:41:23,135 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 140.25 5706.7 15372 -9664.9 -9664.9 23.186 23.168 10.692 1.7011e+05 2024-05-10 10:42:03,201 INFO [main.py:798]
{rank 0/64} MD step = 471200 step time: 00:00:00.423661 Performance: 35.100 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 10:43:24,142 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 142.61 5913.8 15630 -9716.2 -9716.2 23.192 23.174 10.694 1.7016e+05 2024-05-10 10:44:03,267 INFO [main.py:798]
{rank 0/64} MD step = 471300 step time: 00:00:00.378379 Performance: 35.090 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 10:45:10,231 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 141.3 5801.6 15487 -9685 -9685 23.197 23.18 10.696 1.7019e+05 2024-05-10 10:45:47,742 INFO [main.py:798]
{rank 0/64} MD step = 471400 step time: 00:00:00.389407 Performance: 35.081 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 10:46:39,784 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 138.46 5504 15175 -9671.2 -9671.2 23.202 23.185 10.697 1.7024e+05 2024-05-10 10:47:56,399 INFO [main.py:798]
{rank 0/64} MD step = 471500 step time: 00:00:00.369610 Performance: 35.069 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-10 10:49:37,867 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 140.25 5576.4 15371 -9795 -9795 23.208 23.188 10.7 1.7028e+05 2024-05-10 10:50:24,052 INFO [main.py:798]
{rank 0/64} MD step = 471600 step time: 00:00:00.362375 Performance: 35.055 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 10:51:57,403 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 142.8 5995.1 15652 -9656.4 -9656.4 23.213 23.192 10.702 1.7031e+05 2024-05-10 10:52:38,505 INFO [main.py:798]
{rank 0/64} MD step = 471700 step time: 00:00:00.399870 Performance: 35.042 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 10:54:11,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471700 94340 142.99 5940.5 15672 -9731.1 -9731.1 23.221 23.196 10.704 1.7034e+05 2024-05-10 10:54:49,061 INFO [main.py:798]
{rank 0/64} MD step = 471800 step time: 00:00:00.377477 Performance: 35.029 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 10:55:50,850 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 140.46 5671.8 15394 -9722.5 -9722.5 23.226 23.202 10.71 1.7037e+05 2024-05-10 10:56:50,350 INFO [main.py:798]
{rank 0/64} MD step = 471900 step time: 00:00:00.334937 Performance: 35.019 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 10:58:34,041 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 141.33 5786.5 15490 -9703.1 -9703.1 23.231 23.206 10.713 1.7041e+05 2024-05-10 10:59:10,206 INFO [main.py:798]
{rank 0/64} MD step = 472000 step time: 00:00:00.352493 Performance: 35.005 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 10:59:55,681 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 139.8 5612.4 15322 -9710 -9710 23.238 23.212 10.716 1.7045e+05 2024-05-10 11:00:46,338 INFO [main.py:798]
{rank 0/64} MD step = 472100 step time: 00:00:00.379986 Performance: 34.998 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 11:01:57,837 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 139.93 5692.6 15336 -9643.7 -9643.7 23.244 23.217 10.719 1.7049e+05 2024-05-10 11:02:36,269 INFO [main.py:798]
{rank 0/64} MD step = 472200 step time: 00:00:00.378867 Performance: 34.989 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 11:03:36,738 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 139 5575.6 15234 -9658.6 -9658.6 23.249 23.222 10.72 1.7051e+05 2024-05-10 11:04:10,893 INFO [main.py:798]
{rank 0/64} MD step = 472300 step time: 00:00:00.348182 Performance: 34.982 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 11:04:33,088 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 140.96 5697.1 15450 -9752.7 -9752.7 23.254 23.228 10.722 1.7053e+05 2024-05-10 11:05:09,393 INFO [main.py:798]
{rank 0/64} MD step = 472400 step time: 00:00:00.363747 Performance: 34.981 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 11:05:19,612 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 140 5509.2 15344 -9835.1 -9835.1 23.259 23.235 10.725 1.7058e+05 2024-05-10 11:05:56,444 INFO [main.py:798]
{rank 0/64} MD step = 472500 step time: 00:00:00.399520 Performance: 34.981 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 11:06:17,695 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 140.42 5730.9 15390 -9659 -9659 23.263 23.238 10.727 1.7063e+05 2024-05-10 11:07:00,025 INFO [main.py:798]
{rank 0/64} MD step = 472600 step time: 00:00:00.378214 Performance: 34.979 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 11:07:12,923 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 140.55 5649.7 15404 -9754.5 -9754.5 23.268 23.24 10.728 1.7067e+05 2024-05-10 11:07:49,764 INFO [main.py:798]
{rank 0/64} MD step = 472700 step time: 00:00:00.359475 Performance: 34.979 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 11:09:03,080 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 140.54 5787.2 15403 -9615.8 -9615.8 23.273 23.247 10.728 1.7071e+05 2024-05-10 11:10:08,278 INFO [main.py:798]
{rank 0/64} MD step = 472800 step time: 00:00:00.361511 Performance: 34.966 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-10 11:11:20,669 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 138.67 5464.3 15198 -9734.2 -9734.2 23.279 23.252 10.728 1.7076e+05 2024-05-10 11:12:00,428 INFO [main.py:798]
{rank 0/64} MD step = 472900 step time: 00:00:00.387090 Performance: 34.956 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 11:12:47,446 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 141.89 5976 15551 -9575 -9575 23.285 23.256 10.73 1.708e+05 2024-05-10 11:13:26,925 INFO [main.py:798]
{rank 0/64} MD step = 473000 step time: 00:00:00.346662 Performance: 34.951 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 11:14:43,500 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 139.56 5617.9 15296 -9678.1 -9678.1 23.29 23.262 10.733 1.7082e+05 2024-05-10 11:15:35,602 INFO [main.py:798]
{rank 0/64} MD step = 473100 step time: 00:00:00.368544 Performance: 34.939 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 11:17:13,907 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473100 94620 140.58 5653.5 15407 -9753.8 -9753.8 23.296 23.268 10.736 1.7087e+05 2024-05-10 11:17:52,781 INFO [main.py:798]
{rank 0/64} MD step = 473200 step time: 00:00:00.381384 Performance: 34.926 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:19:01,473 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 139.16 5647.5 15252 -9604.2 -9604.2 23.299 23.274 10.736 1.7089e+05 2024-05-10 11:19:40,452 INFO [main.py:798]
{rank 0/64} MD step = 473300 step time: 00:00:00.367727 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:19:50,127 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 140.78 5777.3 15429 -9652.1 -9652.1 23.304 23.279 10.738 1.7094e+05 2024-05-10 11:20:30,036 INFO [main.py:798]
{rank 0/64} MD step = 473400 step time: 00:00:00.396808 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:20:35,632 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 141.09 5770 15464 -9694.1 -9694.1 23.308 23.285 10.741 1.7097e+05 2024-05-10 11:21:15,482 INFO [main.py:798]
{rank 0/64} MD step = 473500 step time: 00:00:00.378395 Performance: 34.918 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:21:23,808 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 139.81 5602.1 15323 -9720.7 -9720.7 23.312 23.289 10.743 1.7101e+05 2024-05-10 11:22:03,092 INFO [main.py:798]
{rank 0/64} MD step = 473600 step time: 00:00:00.374094 Performance: 34.918 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:22:07,941 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 139.69 5554.8 15310 -9755.1 -9755.1 23.316 23.292 10.747 1.7103e+05 2024-05-10 11:22:46,953 INFO [main.py:798]
{rank 0/64} MD step = 473700 step time: 00:00:00.408167 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:22:53,298 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 140.61 5685.3 15411 -9725.5 -9725.5 23.32 23.297 10.75 1.7108e+05 2024-05-10 11:23:32,340 INFO [main.py:798]
{rank 0/64} MD step = 473800 step time: 00:00:00.354005 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:23:37,427 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 141.76 5812.9 15537 -9723.7 -9723.7 23.326 23.303 10.751 1.7112e+05 2024-05-10 11:24:17,778 INFO [main.py:798]
{rank 0/64} MD step = 473900 step time: 00:00:00.377137 Performance: 34.920 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:24:26,875 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 140.05 5609.4 15350 -9740.6 -9740.6 23.331 23.306 10.754 1.7117e+05 2024-05-10 11:25:05,368 INFO [main.py:798]
{rank 0/64} MD step = 474000 step time: 00:00:00.369011 Performance: 34.920 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:25:12,615 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 138.16 5438.7 15143 -9704.1 -9704.1 23.335 23.311 10.757 1.7115e+05 2024-05-10 11:25:53,176 INFO [main.py:798]
{rank 0/64} MD step = 474100 step time: 00:00:00.376290 Performance: 34.921 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:25:59,616 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 141 5763.6 15454 -9690.7 -9690.7 23.339 23.318 10.76 1.7123e+05 2024-05-10 11:26:37,304 INFO [main.py:798]
{rank 0/64} MD step = 474200 step time: 00:00:00.370472 Performance: 34.921 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:26:46,277 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 140.61 5501.2 15411 -9909.8 -9909.8 23.343 23.322 10.762 1.7124e+05 2024-05-10 11:27:26,236 INFO [main.py:798]
{rank 0/64} MD step = 474300 step time: 00:00:00.378544 Performance: 34.921 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:27:33,091 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 138.63 5492.2 15194 -9701.7 -9701.7 23.347 23.329 10.765 1.713e+05 2024-05-10 11:28:12,497 INFO [main.py:798]
{rank 0/64} MD step = 474400 step time: 00:00:00.394208 Performance: 34.922 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:29:01,186 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 140.61 5811.1 15411 -9599.9 -9599.9 23.352 23.335 10.767 1.7133e+05 2024-05-10 11:29:39,335 INFO [main.py:798]
{rank 0/64} MD step = 474500 step time: 00:00:00.376183 Performance: 34.916 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:29:45,454 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 139.17 5504.8 15253 -9748.6 -9748.6 23.358 23.34 10.77 1.7137e+05 2024-05-10 11:30:25,586 INFO [main.py:798]
{rank 0/64} MD step = 474600 step time: 00:00:00.380311 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:30:35,833 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 139.75 5578.1 15317 -9738.8 -9738.8 23.364 23.348 10.773 1.714e+05 2024-05-10 11:31:16,633 INFO [main.py:798]
{rank 0/64} MD step = 474700 step time: 00:00:00.385044 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:31:24,616 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 140.94 5709.3 15448 -9738.4 -9738.4 23.37 23.352 10.776 1.7141e+05 2024-05-10 11:32:04,055 INFO [main.py:798]
{rank 0/64} MD step = 474800 step time: 00:00:00.373179 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:32:09,904 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 140.8 5805.4 15432 -9626.5 -9626.5 23.375 23.356 10.78 1.7147e+05 2024-05-10 11:32:50,582 INFO [main.py:798]
{rank 0/64} MD step = 474900 step time: 00:00:00.387272 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:33:02,321 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 139.75 5475.8 15317 -9841 -9841 23.379 23.361 10.781 1.7152e+05 2024-05-10 11:33:41,461 INFO [main.py:798]
{rank 0/64} MD step = 475000 step time: 00:00:00.398078 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:33:57,202 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 140.23 5663.3 15369 -9705.8 -9705.8 23.382 23.365 10.783 1.7154e+05 2024-05-10 11:34:35,648 INFO [main.py:798]
{rank 0/64} MD step = 475100 step time: 00:00:00.424710 Performance: 34.916 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:34:42,991 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 140.89 5670.9 15442 -9771 -9771 23.386 23.372 10.785 1.7159e+05 2024-05-10 11:35:24,782 INFO [main.py:798]
{rank 0/64} MD step = 475200 step time: 00:00:00.409414 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:35:33,282 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 140.1 5625.3 15355 -9729.7 -9729.7 23.392 23.376 10.786 1.7161e+05 2024-05-10 11:36:14,059 INFO [main.py:798]
{rank 0/64} MD step = 475300 step time: 00:00:00.400431 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:36:20,607 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 138.02 5406.2 15127 -9720.6 -9720.6 23.395 23.38 10.786 1.7167e+05 2024-05-10 11:37:00,194 INFO [main.py:798]
{rank 0/64} MD step = 475400 step time: 00:00:00.408441 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:37:06,530 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 140.63 5715.7 15413 -9697 -9697 23.4 23.386 10.79 1.7173e+05 2024-05-10 11:37:45,406 INFO [main.py:798]
{rank 0/64} MD step = 475500 step time: 00:00:00.384322 Performance: 34.918 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:37:52,244 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 139.41 5572.4 15280 -9707.3 -9707.3 23.405 23.39 10.791 1.7175e+05 2024-05-10 11:38:30,684 INFO [main.py:798]
{rank 0/64} MD step = 475600 step time: 00:00:00.395502 Performance: 34.918 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:38:38,408 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 139 5514.7 15234 -9719.5 -9719.5 23.41 23.392 10.794 1.7182e+05 2024-05-10 11:39:18,654 INFO [main.py:798]
{rank 0/64} MD step = 475700 step time: 00:00:00.384884 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:39:26,106 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 140.07 5587.7 15351 -9763.6 -9763.6 23.415 23.396 10.798 1.7184e+05 2024-05-10 11:40:04,027 INFO [main.py:798]
{rank 0/64} MD step = 475800 step time: 00:00:00.398149 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:40:12,775 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 138.69 5551.5 15201 -9649.6 -9649.6 23.42 23.4 10.801 1.7188e+05 2024-05-10 11:40:52,892 INFO [main.py:798]
{rank 0/64} MD step = 475900 step time: 00:00:00.398651 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:40:59,667 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 140.72 5685.2 15423 -9737.5 -9737.5 23.423 23.406 10.802 1.7192e+05 2024-05-10 11:41:38,790 INFO [main.py:798]
{rank 0/64} MD step = 476000 step time: 00:00:00.387887 Performance: 34.920 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:41:50,846 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 140.48 5658.9 15397 -9737.8 -9737.8 23.429 23.411 10.806 1.72e+05 2024-05-10 11:42:31,449 INFO [main.py:798]
{rank 0/64} MD step = 476100 step time: 00:00:00.387700 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:42:43,058 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 141.22 5723.9 15477 -9753.6 -9753.6 23.435 23.417 10.808 1.7202e+05 2024-05-10 11:43:21,951 INFO [main.py:798]
{rank 0/64} MD step = 476200 step time: 00:00:00.368014 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:43:31,455 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 139.4 5585.1 15278 -9693.4 -9693.4 23.441 23.423 10.813 1.7207e+05 2024-05-10 11:44:10,490 INFO [main.py:798]
{rank 0/64} MD step = 476300 step time: 00:00:00.377859 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:44:23,493 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 140.06 5596.9 15350 -9753.5 -9753.5 23.446 23.427 10.815 1.7208e+05 2024-05-10 11:45:00,567 INFO [main.py:798]
{rank 0/64} MD step = 476400 step time: 00:00:00.377646 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:45:11,975 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 141.69 5850.7 15529 -9678.2 -9678.2 23.451 23.432 10.816 1.7215e+05 2024-05-10 11:45:51,245 INFO [main.py:798]
{rank 0/64} MD step = 476500 step time: 00:00:00.367537 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:46:09,500 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 141.29 5900.8 15485 -9584.3 -9584.3 23.455 23.437 10.817 1.7221e+05 2024-05-10 11:46:49,537 INFO [main.py:798]
{rank 0/64} MD step = 476600 step time: 00:00:00.362407 Performance: 34.918 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:46:55,679 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 140.89 5680.5 15442 -9761.6 -9761.6 23.459 23.443 10.82 1.7224e+05 2024-05-10 11:47:34,332 INFO [main.py:798]
{rank 0/64} MD step = 476700 step time: 00:00:00.363964 Performance: 34.918 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:47:44,161 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 141.24 5803.8 15480 -9676.3 -9676.3 23.465 23.447 10.822 1.7225e+05 2024-05-10 11:48:24,857 INFO [main.py:798]
{rank 0/64} MD step = 476800 step time: 00:00:00.398174 Performance: 34.918 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:48:30,667 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 142.21 5725.3 15586 -9861 -9861 23.47 23.453 10.823 1.7227e+05 2024-05-10 11:49:09,679 INFO [main.py:798]
{rank 0/64} MD step = 476900 step time: 00:00:00.373400 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:49:17,458 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 140.88 5658.4 15441 -9782.5 -9782.5 23.476 23.458 10.823 1.7229e+05 2024-05-10 11:49:58,456 INFO [main.py:798]
{rank 0/64} MD step = 477000 step time: 00:00:00.395263 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:50:05,456 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 140.63 5767 15413 -9646 -9646 23.48 23.463 10.826 1.7233e+05 2024-05-10 11:50:45,580 INFO [main.py:798]
{rank 0/64} MD step = 477100 step time: 00:00:00.375798 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:50:51,614 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 139.77 5701.6 15319 -9617.2 -9617.2 23.486 23.466 10.829 1.7237e+05 2024-05-10 11:51:28,425 INFO [main.py:798]
{rank 0/64} MD step = 477200 step time: 00:00:00.357232 Performance: 34.920 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:51:32,923 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 140.16 5694.5 15361 -9666.9 -9666.9 23.487 23.472 10.83 1.7239e+05 2024-05-10 11:52:14,533 INFO [main.py:798]
{rank 0/64} MD step = 477300 step time: 00:00:00.372110 Performance: 34.921 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:52:20,681 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 137.84 5308.3 15108 -9799.7 -9799.7 23.492 23.477 10.833 1.7242e+05 2024-05-10 11:53:00,449 INFO [main.py:798]
{rank 0/64} MD step = 477400 step time: 00:00:00.365540 Performance: 34.921 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:53:06,576 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 136.84 5243.2 14998 -9754.4 -9754.4 23.496 23.483 10.835 1.7244e+05 2024-05-10 11:53:46,138 INFO [main.py:798]
{rank 0/64} MD step = 477500 step time: 00:00:00.362389 Performance: 34.922 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:53:54,092 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 141.19 5859.9 15474 -9614.3 -9614.3 23.503 23.487 10.836 1.7247e+05 2024-05-10 11:54:35,389 INFO [main.py:798]
{rank 0/64} MD step = 477600 step time: 00:00:00.374500 Performance: 34.922 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:54:42,770 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 140.86 5817.6 15439 -9621 -9621 23.509 23.489 10.839 1.7255e+05 2024-05-10 11:55:21,400 INFO [main.py:798]
{rank 0/64} MD step = 477700 step time: 00:00:00.397670 Performance: 34.923 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:55:30,767 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 139.32 5736.4 15270 -9533.7 -9533.7 23.517 23.496 10.841 1.7258e+05 2024-05-10 11:56:10,945 INFO [main.py:798]
{rank 0/64} MD step = 477800 step time: 00:00:00.356040 Performance: 34.923 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:56:17,583 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 142.16 5777.6 15581 -9803.7 -9803.7 23.519 23.498 10.842 1.7258e+05 2024-05-10 11:56:57,273 INFO [main.py:798]
{rank 0/64} MD step = 477900 step time: 00:00:00.399569 Performance: 34.923 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:57:07,188 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 140.48 5656.7 15396 -9739.7 -9739.7 23.523 23.502 10.843 1.7262e+05 2024-05-10 11:57:45,145 INFO [main.py:798]
{rank 0/64} MD step = 478000 step time: 00:00:00.365414 Performance: 34.923 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:57:51,897 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 139.15 5511.4 15251 -9740 -9740 23.528 23.508 10.845 1.7268e+05 2024-05-10 11:58:31,502 INFO [main.py:798]
{rank 0/64} MD step = 478100 step time: 00:00:00.438188 Performance: 34.924 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:58:37,739 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 138.77 5480.1 15210 -9729.8 -9729.8 23.534 23.512 10.846 1.7268e+05 2024-05-10 11:59:17,191 INFO [main.py:798]
{rank 0/64} MD step = 478200 step time: 00:00:00.394379 Performance: 34.924 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:59:23,377 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 138.95 5477.2 15229 -9751.9 -9751.9 23.538 23.518 10.848 1.7273e+05 2024-05-10 12:00:02,083 INFO [main.py:798]
{rank 0/64} MD step = 478300 step time: 00:00:00.426157 Performance: 34.925 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 12:00:09,260 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 139.7 5610.7 15311 -9700.7 -9700.7 23.543 23.524 10.851 1.7278e+05 2024-05-10 12:00:49,723 INFO [main.py:798]
{rank 0/64} MD step = 478400 step time: 00:00:00.386002 Performance: 34.925 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 12:00:57,874 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 139.9 5519.4 15333 -9813.8 -9813.8 23.545 23.527 10.855 1.728e+05 2024-05-10 12:01:35,067 INFO [main.py:798]
{rank 0/64} MD step = 478500 step time: 00:00:00.367790 Performance: 34.926 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 12:01:41,107 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 140.09 5680.2 15353 -9673.3 -9673.3 23.551 23.532 10.856 1.7284e+05 2024-05-10 12:02:21,996 INFO [main.py:798]
{rank 0/64} MD step = 478600 step time: 00:00:00.357319 Performance: 34.926 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 12:02:27,842 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 140.57 5769 15407 -9637.5 -9637.5 23.556 23.537 10.86 1.7286e+05 2024-05-10 12:03:07,584 INFO [main.py:798]
{rank 0/64} MD step = 478700 step time: 00:00:00.340916 Performance: 34.927 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 12:03:16,181 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 139.1 5543.4 15246 -9702.6 -9702.6 23.561 23.54 10.862 1.7293e+05 2024-05-10 12:03:55,584 INFO [main.py:798]
{rank 0/64} MD step = 478800 step time: 00:00:00.352854 Performance: 34.927 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 12:04:05,447 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 141.78 5858.9 15540 -9680.7 -9680.7 23.566 23.545 10.862 1.7297e+05 2024-05-10 12:04:45,280 INFO [main.py:798]
{rank 0/64} MD step = 478900 step time: 00:00:00.377785 Performance: 34.927 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 12:04:52,426 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 140.77 5773.5 15429 -9655.1 -9655.1 23.573 23.551 10.865 1.7301e+05 2024-05-10 12:05:28,371 INFO [main.py:798]
{rank 0/64} MD step = 479000 step time: 00:00:00.353283 Performance: 34.928 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 12:05:34,435 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 140.75 5751.4 15426 -9674.8 -9674.8 23.576 23.556 10.867 1.7305e+05 2024-05-10 12:06:12,005 INFO [main.py:798]
{rank 0/64} MD step = 479100 step time: 00:00:00.371985 Performance: 34.929 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 12:06:19,587 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479100 95820 139.71 5492.4 15313 -9820.4 -9820.4 23.581 23.559 10.87 1.7307e+05 2024-05-10 12:06:56,462 INFO [main.py:798]
{rank 0/64} MD step = 479200 step time: 00:00:00.371214 Performance: 34.929 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 12:07:02,471 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 139.19 5520.4 15255 -9734.8 -9734.8 23.585 23.564 10.873 1.731e+05 2024-05-10 12:07:40,497 INFO [main.py:798]
{rank 0/64} MD step = 479300 step time: 00:00:00.338914 Performance: 34.930 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 12:07:50,979 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 140.97 5676 15450 -9774.3 -9774.3 23.592 23.569 10.876 1.7314e+05 2024-05-10 12:08:27,974 INFO [main.py:798]
{rank 0/64} MD step = 479400 step time: 00:00:00.365315 Performance: 34.931 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 12:08:37,405 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 139.76 5532.8 15318 -9785.5 -9785.5 23.596 23.575 10.88 1.7319e+05 2024-05-10 12:09:13,271 INFO [main.py:798]
{rank 0/64} MD step = 479500 step time: 00:00:00.339045 Performance: 34.931 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 12:09:20,006 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 139.55 5594.9 15295 -9700.1 -9700.1 23.601 23.578 10.883 1.7321e+05 2024-05-10 12:09:58,284 INFO [main.py:798]
{rank 0/64} MD step = 479600 step time: 00:00:00.361237 Performance: 34.932 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:10:05,582 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 142.04 5848.3 15568 -9719.8 -9719.8 23.606 23.585 10.884 1.7324e+05 2024-05-10 12:10:43,716 INFO [main.py:798]
{rank 0/64} MD step = 479700 step time: 00:00:00.348958 Performance: 34.932 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:10:52,041 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 142.58 6076.9 15627 -9550.4 -9550.4 23.609 23.59 10.888 1.7332e+05 2024-05-10 12:11:29,305 INFO [main.py:798]
{rank 0/64} MD step = 479800 step time: 00:00:00.347124 Performance: 34.933 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:11:34,752 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 139.34 5619.6 15271 -9651.9 -9651.9 23.612 23.594 10.89 1.7331e+05 2024-05-10 12:12:13,476 INFO [main.py:798]
{rank 0/64} MD step = 479900 step time: 00:00:00.370889 Performance: 34.934 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:12:19,948 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 140.5 5753.6 15398 -9644.8 -9644.8 23.617 23.6 10.893 1.7336e+05 2024-05-10 12:12:57,313 INFO [main.py:798]
{rank 0/64} MD step = 480000 step time: 00:00:00.354095 Performance: 34.935 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:13:03,692 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 140.19 5532 15365 -9833.1 -9833.1 23.621 23.604 10.896 1.7338e+05 2024-05-10 12:13:40,715 INFO [main.py:798]
{rank 0/64} MD step = 480100 step time: 00:00:00.352197 Performance: 34.935 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:13:49,216 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 140.06 5706.2 15351 -9644.4 -9644.4 23.625 23.61 10.897 1.7341e+05 2024-05-10 12:14:26,796 INFO [main.py:798]
{rank 0/64} MD step = 480200 step time: 00:00:00.372844 Performance: 34.936 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:14:42,404 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 140.04 5694.4 15349 -9654.3 -9654.3 23.629 23.615 10.899 1.7349e+05 2024-05-10 12:15:18,231 INFO [main.py:798]
{rank 0/64} MD step = 480300 step time: 00:00:00.329995 Performance: 34.936 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:15:30,734 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 141.61 5821.5 15521 -9699.5 -9699.5 23.632 23.62 10.903 1.735e+05 2024-05-10 12:16:10,272 INFO [main.py:798]
{rank 0/64} MD step = 480400 step time: 00:00:00.396275 Performance: 34.935 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:16:17,168 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 141.21 5854.7 15476 -9621.7 -9621.7 23.638 23.624 10.906 1.7356e+05 2024-05-10 12:16:53,740 INFO [main.py:798]
{rank 0/64} MD step = 480500 step time: 00:00:00.356494 Performance: 34.936 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:17:00,323 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 139.88 5805.9 15331 -9524.6 -9524.6 23.642 23.628 10.907 1.7361e+05 2024-05-10 12:17:37,130 INFO [main.py:798]
{rank 0/64} MD step = 480600 step time: 00:00:00.332052 Performance: 34.937 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:17:52,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480600 96120 138.5 5459.4 15180 -9720.3 -9720.3 23.646 23.633 10.908 1.7361e+05 2024-05-10 12:18:29,555 INFO [main.py:798]
{rank 0/64} MD step = 480700 step time: 00:00:00.375786 Performance: 34.937 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:18:37,386 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 140.76 5709.8 15428 -9718.1 -9718.1 23.65 23.639 10.91 1.7366e+05 2024-05-10 12:19:13,500 INFO [main.py:798]
{rank 0/64} MD step = 480800 step time: 00:00:00.372531 Performance: 34.937 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:19:20,834 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 140.52 5574 15401 -9827.2 -9827.2 23.656 23.642 10.912 1.7367e+05 2024-05-10 12:19:58,354 INFO [main.py:798]
{rank 0/64} MD step = 480900 step time: 00:00:00.335042 Performance: 34.938 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:20:08,955 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 141.06 5657.9 15460 -9802.5 -9802.5 23.662 23.648 10.915 1.7369e+05 2024-05-10 12:20:45,646 INFO [main.py:798]
{rank 0/64} MD step = 481000 step time: 00:00:00.367322 Performance: 34.938 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:20:51,263 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 141.51 5722.2 15510 -9787.8 -9787.8 23.667 23.654 10.917 1.7377e+05 2024-05-10 12:21:27,918 INFO [main.py:798]
{rank 0/64} MD step = 481100 step time: 00:00:00.360534 Performance: 34.940 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:21:36,361 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 139.12 5535.9 15248 -9711.7 -9711.7 23.672 23.659 10.921 1.7381e+05 2024-05-10 12:22:14,502 INFO [main.py:798]
{rank 0/64} MD step = 481200 step time: 00:00:00.350899 Performance: 34.940 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:22:22,088 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 138.21 5291.4 15148 -9856.5 -9856.5 23.678 23.665 10.924 1.7381e+05 2024-05-10 12:22:59,325 INFO [main.py:798]
{rank 0/64} MD step = 481300 step time: 00:00:00.390072 Performance: 34.941 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:23:05,599 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 139.51 5687.3 15291 -9603.7 -9603.7 23.683 23.668 10.927 1.7387e+05 2024-05-10 12:23:43,164 INFO [main.py:798]
{rank 0/64} MD step = 481400 step time: 00:00:00.352494 Performance: 34.941 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:23:49,533 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 138.92 5693.5 15226 -9532.6 -9532.6 23.691 23.673 10.929 1.7391e+05 2024-05-10 12:24:26,005 INFO [main.py:798]
{rank 0/64} MD step = 481500 step time: 00:00:00.351245 Performance: 34.942 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:24:33,053 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 140.04 5476.5 15349 -9872.4 -9872.4 23.695 23.679 10.931 1.7395e+05 2024-05-10 12:25:10,755 INFO [main.py:798]
{rank 0/64} MD step = 481600 step time: 00:00:00.368970 Performance: 34.943 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:25:19,465 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 140.79 5755 15431 -9675.6 -9675.6 23.702 23.683 10.933 1.7402e+05 2024-05-10 12:25:57,178 INFO [main.py:798]
{rank 0/64} MD step = 481700 step time: 00:00:00.371022 Performance: 34.944 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:26:18,535 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 141.16 5787.1 15472 -9684.6 -9684.6 23.706 23.69 10.936 1.7404e+05 2024-05-10 12:26:53,571 INFO [main.py:798]
{rank 0/64} MD step = 481800 step time: 00:00:00.335985 Performance: 34.943 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:26:59,722 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 140.42 5775 15390 -9615.3 -9615.3 23.711 23.695 10.939 1.7406e+05 2024-05-10 12:27:36,025 INFO [main.py:798]
{rank 0/64} MD step = 481900 step time: 00:00:00.393380 Performance: 34.944 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:27:44,743 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 139.48 5697.9 15287 -9589.5 -9589.5 23.717 23.701 10.941 1.7411e+05 2024-05-10 12:28:21,090 INFO [main.py:798]
{rank 0/64} MD step = 482000 step time: 00:00:00.369048 Performance: 34.944 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:28:27,141 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 139.52 5546.2 15292 -9745.6 -9745.6 23.721 23.705 10.945 1.7411e+05 2024-05-10 12:29:04,621 INFO [main.py:798]
{rank 0/64} MD step = 482100 step time: 00:00:00.374285 Performance: 34.945 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:29:10,822 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 137.12 5462.7 15028 -9565.5 -9565.5 23.728 23.711 10.946 1.7414e+05 2024-05-10 12:29:49,223 INFO [main.py:798]
{rank 0/64} MD step = 482200 step time: 00:00:00.389414 Performance: 34.946 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:29:57,791 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 139.93 5767.5 15336 -9568.7 -9568.7 23.731 23.716 10.947 1.7421e+05 2024-05-10 12:30:35,521 INFO [main.py:798]
{rank 0/64} MD step = 482300 step time: 00:00:00.387425 Performance: 34.946 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:30:43,835 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 140.18 5628.4 15364 -9735.8 -9735.8 23.737 23.72 10.948 1.7423e+05 2024-05-10 12:31:21,430 INFO [main.py:798]
{rank 0/64} MD step = 482400 step time: 00:00:00.385802 Performance: 34.947 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:31:27,409 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 138.85 5502.3 15218 -9715.6 -9715.6 23.742 23.724 10.951 1.7427e+05 2024-05-10 12:32:05,221 INFO [main.py:798]
{rank 0/64} MD step = 482500 step time: 00:00:00.392542 Performance: 34.948 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:32:12,404 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 139.77 5523.5 15319 -9795.8 -9795.8 23.747 23.73 10.952 1.7429e+05 2024-05-10 12:32:49,701 INFO [main.py:798]
{rank 0/64} MD step = 482600 step time: 00:00:00.383588 Performance: 34.948 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:32:56,433 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 138.3 5670.2 15158 -9487.3 -9487.3 23.753 23.735 10.954 1.7436e+05 2024-05-10 12:33:33,066 INFO [main.py:798]
{rank 0/64} MD step = 482700 step time: 00:00:00.380918 Performance: 34.949 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 12:33:50,399 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 140.34 5800.4 15382 -9581.5 -9581.5 23.758 23.74 10.955 1.7439e+05 2024-05-10 12:34:28,031 INFO [main.py:798]
{rank 0/64} MD step = 482800 step time: 00:00:00.397641 Performance: 34.948 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 12:34:35,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482800 96560 139.48 5600.7 15288 -9687 -9687 23.763 23.745 10.958 1.7439e+05 2024-05-10 12:35:12,997 INFO [main.py:798]
{rank 0/64} MD step = 482900 step time: 00:00:00.400349 Performance: 34.949 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 12:35:19,752 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 138.3 5471.4 15158 -9686.6 -9686.6 23.768 23.749 10.959 1.7441e+05 2024-05-10 12:35:57,438 INFO [main.py:798]
{rank 0/64} MD step = 483000 step time: 00:00:00.377707 Performance: 34.950 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 12:36:05,673 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 140.15 5669.3 15360 -9691.1 -9691.1 23.775 23.753 10.962 1.7446e+05 2024-05-10 12:36:43,329 INFO [main.py:798]
{rank 0/64} MD step = 483100 step time: 00:00:00.356388 Performance: 34.950 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 12:36:50,000 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 140.08 5619 15353 -9734.3 -9734.3 23.78 23.757 10.963 1.7449e+05 2024-05-10 12:37:28,372 INFO [main.py:798]
{rank 0/64} MD step = 483200 step time: 00:00:00.370640 Performance: 34.951 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 12:37:35,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483200 96640 141.03 5779.9 15457 -9676.7 -9676.7 23.785 23.762 10.966 1.7455e+05 2024-05-10 12:38:13,059 INFO [main.py:798]
{rank 0/64} MD step = 483300 step time: 00:00:00.361680 Performance: 34.952 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 12:38:20,064 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 140.61 5738.7 15411 -9672.5 -9672.5 23.789 23.764 10.968 1.7458e+05 2024-05-10 12:38:57,205 INFO [main.py:798]
{rank 0/64} MD step = 483400 step time: 00:00:00.398108 Performance: 34.952 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 12:39:03,987 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 139.6 5780.6 15300 -9519.8 -9519.8 23.795 23.77 10.969 1.7461e+05 2024-05-10 12:39:41,245 INFO [main.py:798]
{rank 0/64} MD step = 483500 step time: 00:00:00.373193 Performance: 34.953 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 12:39:53,604 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 138.52 5566.3 15182 -9615.9 -9615.9 23.801 23.778 10.971 1.7463e+05 2024-05-10 12:40:30,828 INFO [main.py:798]
{rank 0/64} MD step = 483600 step time: 00:00:00.356526 Performance: 34.953 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 12:40:37,603 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 142.7 5958.8 15640 -9681.1 -9681.1 23.804 23.783 10.973 1.7467e+05 2024-05-10 12:41:15,495 INFO [main.py:798]
{rank 0/64} MD step = 483700 step time: 00:00:00.375140 Performance: 34.954 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 12:41:25,140 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 139.74 5565 15315 -9750.3 -9750.3 23.808 23.791 10.975 1.7471e+05 2024-05-10 12:42:04,644 INFO [main.py:798]
{rank 0/64} MD step = 483800 step time: 00:00:00.357288 Performance: 34.954 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 12:42:12,953 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 141.24 5734.2 15480 -9746 -9746 23.812 23.796 10.979 1.7477e+05 2024-05-10 12:42:49,168 INFO [main.py:798]
{rank 0/64} MD step = 483900 step time: 00:00:00.396650 Performance: 34.955 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 12:42:58,685 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 140.34 5622.6 15382 -9759.3 -9759.3 23.818 23.802 10.98 1.7482e+05 2024-05-10 12:43:36,804 INFO [main.py:798]
{rank 0/64} MD step = 484000 step time: 00:00:00.393800 Performance: 34.955 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 12:43:43,429 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 140.04 5707.7 15349 -9640.9 -9640.9 23.823 23.809 10.984 1.7483e+05 2024-05-10 12:44:20,216 INFO [main.py:798]
{rank 0/64} MD step = 484100 step time: 00:00:00.377357 Performance: 34.956 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 12:44:25,266 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 139.6 5679.4 15301 -9621.3 -9621.3 23.827 23.813 10.988 1.7489e+05 2024-05-10 12:45:04,908 INFO [main.py:798]
{rank 0/64} MD step = 484200 step time: 00:00:00.379570 Performance: 34.956 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 12:45:12,146 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 141.14 5731.7 15469 -9737.3 -9737.3 23.831 23.816 10.99 1.749e+05 2024-05-10 12:45:49,524 INFO [main.py:798]
{rank 0/64} MD step = 484300 step time: 00:00:00.363851 Performance: 34.957 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 12:45:56,590 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 141.37 5763.6 15494 -9730.6 -9730.6 23.836 23.821 10.993 1.7494e+05 2024-05-10 12:46:34,173 INFO [main.py:798]
{rank 0/64} MD step = 484400 step time: 00:00:00.406898 Performance: 34.958 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 12:46:41,356 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 140.5 5739.5 15399 -9659.7 -9659.7 23.84 23.826 10.997 1.7497e+05 2024-05-10 12:47:18,317 INFO [main.py:798]
{rank 0/64} MD step = 484500 step time: 00:00:00.372032 Performance: 34.959 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 12:47:26,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484500 96900 138.86 5513.6 15219 -9705.4 -9705.4 23.847 23.83 11.001 1.7501e+05 2024-05-10 12:48:03,341 INFO [main.py:798]
{rank 0/64} MD step = 484600 step time: 00:00:00.383110 Performance: 34.959 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 12:48:09,106 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 141.67 5842.7 15527 -9684.3 -9684.3 23.849 23.836 11.003 1.7507e+05 2024-05-10 12:48:47,721 INFO [main.py:798]
{rank 0/64} MD step = 484700 step time: 00:00:00.404669 Performance: 34.960 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-10 12:48:55,172 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 138.5 5455.2 15180 -9725 -9725 23.858 23.843 11.005 1.7509e+05 2024-05-10 12:49:32,760 INFO [main.py:798]
{rank 0/64} MD step = 484800 step time: 00:00:00.395996 Performance: 34.961 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-10 12:49:43,138 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 140.09 5592.9 15354 -9760.6 -9760.6 23.864 23.846 11.007 1.7511e+05 2024-05-10 12:50:23,361 INFO [main.py:798]
{rank 0/64} MD step = 484900 step time: 00:00:00.398205 Performance: 34.960 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-10 12:50:30,482 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484900 96980 139.4 5693.6 15279 -9585 -9585 23.87 23.852 11.011 1.7516e+05 2024-05-10 12:51:07,529 INFO [main.py:798]
{rank 0/64} MD step = 485000 step time: 00:00:00.402789 Performance: 34.961 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-10 12:51:17,190 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 139.21 5646.9 15258 -9611.1 -9611.1 23.876 23.86 11.014 1.7519e+05 2024-05-10 12:51:54,242 INFO [main.py:798]
{rank 0/64} MD step = 485100 step time: 00:00:00.379158 Performance: 34.962 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-10 12:52:01,089 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 139.32 5609 15269 -9660.2 -9660.2 23.877 23.865 11.016 1.7521e+05 2024-05-10 12:52:37,745 INFO [main.py:798]
{rank 0/64} MD step = 485200 step time: 00:00:00.390390 Performance: 34.963 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-10 12:52:47,363 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 141.65 5863.6 15525 -9661.7 -9661.7 23.881 23.87 11.018 1.7526e+05 2024-05-10 12:53:24,881 INFO [main.py:798]
{rank 0/64} MD step = 485300 step time: 00:00:00.359504 Performance: 34.963 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-10 12:53:33,653 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 140.08 5705.1 15353 -9648.2 -9648.2 23.887 23.876 11.02 1.753e+05 2024-05-10 12:54:09,967 INFO [main.py:798]
{rank 0/64} MD step = 485400 step time: 00:00:00.360890 Performance: 34.963 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-10 12:54:16,887 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 139.03 5413.7 15238 -9824 -9824 23.892 23.883 11.02 1.7532e+05 2024-05-10 12:54:55,459 INFO [main.py:798]
{rank 0/64} MD step = 485500 step time: 00:00:00.386170 Performance: 34.964 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-10 12:55:03,030 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 139.78 5732 15321 -9588.5 -9588.5 23.897 23.888 11.025 1.7538e+05 2024-05-10 12:55:40,621 INFO [main.py:798]
{rank 0/64} MD step = 485600 step time: 00:00:00.342984 Performance: 34.965 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-10 12:55:53,634 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 141.75 5830.1 15536 -9706.1 -9706.1 23.903 23.893 11.027 1.7543e+05 2024-05-10 12:56:31,886 INFO [main.py:798]
{rank 0/64} MD step = 485700 step time: 00:00:00.390489 Performance: 34.964 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-10 12:56:39,290 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 141.45 5936.6 15504 -9567 -9567 23.907 23.897 11.03 1.7549e+05 2024-05-10 12:57:16,738 INFO [main.py:798]
{rank 0/64} MD step = 485800 step time: 00:00:00.372214 Performance: 34.965 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-10 12:57:21,870 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 139.36 5582.5 15274 -9691.3 -9691.3 23.913 23.902 11.033 1.7553e+05 2024-05-10 12:58:00,113 INFO [main.py:798]
{rank 0/64} MD step = 485900 step time: 00:00:00.362907 Performance: 34.966 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-10 12:58:08,951 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 139.55 5562 15295 -9732.8 -9732.8 23.917 23.907 11.034 1.7552e+05 2024-05-10 12:58:45,083 INFO [main.py:798]
{rank 0/64} MD step = 486000 step time: 00:00:00.339235 Performance: 34.967 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 12:58:50,691 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 137.34 5386.3 15053 -9666.5 -9666.5 23.922 23.909 11.037 1.756e+05 2024-05-10 12:59:25,341 INFO [main.py:798]
{rank 0/64} MD step = 486100 step time: 00:00:00.381312 Performance: 34.968 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 12:59:31,800 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486100 97220 141.51 5794.8 15509 -9714.3 -9714.3 23.928 23.915 11.038 1.756e+05 2024-05-10 13:00:08,641 INFO [main.py:798]
{rank 0/64} MD step = 486200 step time: 00:00:00.372441 Performance: 34.969 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 13:00:17,661 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 140.14 5670.4 15359 -9689 -9689 23.933 23.92 11.038 1.7564e+05 2024-05-10 13:00:53,414 INFO [main.py:798]
{rank 0/64} MD step = 486300 step time: 00:00:00.357271 Performance: 34.970 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 13:01:00,430 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 139.68 5613.2 15309 -9695.7 -9695.7 23.937 23.926 11.04 1.7568e+05 2024-05-10 13:01:35,352 INFO [main.py:798]
{rank 0/64} MD step = 486400 step time: 00:00:00.384830 Performance: 34.971 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 13:01:44,859 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 140.75 5644.8 15426 -9781.5 -9781.5 23.941 23.93 11.042 1.7574e+05 2024-05-10 13:02:20,843 INFO [main.py:798]
{rank 0/64} MD step = 486500 step time: 00:00:00.373434 Performance: 34.971 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 13:02:27,041 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 140.18 5752.9 15364 -9611 -9611 23.944 23.934 11.043 1.7578e+05 2024-05-10 13:03:02,438 INFO [main.py:798]
{rank 0/64} MD step = 486600 step time: 00:00:00.357000 Performance: 34.972 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 13:03:10,338 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 136.98 5391.2 15013 -9622 -9622 23.949 23.937 11.045 1.7582e+05 2024-05-10 13:03:46,846 INFO [main.py:798]
{rank 0/64} MD step = 486700 step time: 00:00:00.374130 Performance: 34.973 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 13:03:52,807 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 140.04 5778.8 15349 -9570.2 -9570.2 23.954 23.941 11.048 1.7581e+05 2024-05-10 13:04:30,116 INFO [main.py:798]
{rank 0/64} MD step = 486800 step time: 00:00:00.343116 Performance: 34.974 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 13:04:35,991 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 141.29 5770.4 15485 -9714.9 -9714.9 23.96 23.948 11.052 1.7589e+05 2024-05-10 13:05:11,642 INFO [main.py:798]
{rank 0/64} MD step = 486900 step time: 00:00:00.363762 Performance: 34.975 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 13:05:17,886 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 139.86 5682.9 15329 -9646 -9646 23.965 23.951 11.055 1.7588e+05 2024-05-10 13:05:53,145 INFO [main.py:798]
{rank 0/64} MD step = 487000 step time: 00:00:00.373799 Performance: 34.976 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 13:05:58,155 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 140.85 5780.8 15437 -9656.3 -9656.3 23.969 23.955 11.057 1.7591e+05 2024-05-10 13:06:35,080 INFO [main.py:798]
{rank 0/64} MD step = 487100 step time: 00:00:00.360854 Performance: 34.977 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 13:06:42,481 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 140.07 5744.5 15352 -9607.2 -9607.2 23.972 23.959 11.058 1.7598e+05 2024-05-10 13:07:19,224 INFO [main.py:798]
{rank 0/64} MD step = 487200 step time: 00:00:00.372486 Performance: 34.978 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 13:07:25,760 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 140.45 5719 15393 -9674.3 -9674.3 23.976 23.966 11.061 1.7598e+05 2024-05-10 13:08:01,246 INFO [main.py:798]
{rank 0/64} MD step = 487300 step time: 00:00:00.353955 Performance: 34.979 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 13:08:08,522 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 140.71 5795.3 15422 -9626.4 -9626.4 23.98 23.971 11.063 1.76e+05 2024-05-10 13:08:48,009 INFO [main.py:798]
{rank 0/64} MD step = 487400 step time: 00:00:00.340855 Performance: 34.980 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 13:08:59,964 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 138.4 5311 15169 -9858.1 -9858.1 23.984 23.978 11.063 1.7605e+05 2024-05-10 13:09:36,397 INFO [main.py:798]
{rank 0/64} MD step = 487500 step time: 00:00:00.350274 Performance: 34.980 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 13:09:44,330 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 141.41 5785.5 15499 -9713 -9713 23.988 23.986 11.068 1.7611e+05 2024-05-10 13:10:19,970 INFO [main.py:798]
{rank 0/64} MD step = 487600 step time: 00:00:00.393532 Performance: 34.981 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 13:10:26,094 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 140.26 5680.8 15373 -9691.9 -9691.9 23.993 23.989 11.071 1.7613e+05 2024-05-10 13:11:03,008 INFO [main.py:798]
{rank 0/64} MD step = 487700 step time: 00:00:00.362893 Performance: 34.981 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 13:11:14,341 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 139.99 5591.2 15343 -9752 -9752 23.997 23.994 11.073 1.7618e+05 2024-05-10 13:11:47,927 INFO [main.py:798]
{rank 0/64} MD step = 487800 step time: 00:00:00.336826 Performance: 34.982 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 13:11:54,949 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 140.72 5818.8 15423 -9604.2 -9604.2 24.002 23.998 11.075 1.7621e+05 2024-05-10 13:12:30,484 INFO [main.py:798]
{rank 0/64} MD step = 487900 step time: 00:00:00.360858 Performance: 34.983 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 13:12:41,749 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 139.92 5563.3 15336 -9772.3 -9772.3 24.005 24.002 11.076 1.7628e+05 2024-05-10 13:13:17,858 INFO [main.py:798]
{rank 0/64} MD step = 488000 step time: 00:00:00.363295 Performance: 34.983 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 13:13:25,406 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 138.51 5615.3 15181 -9565.3 -9565.3 24.011 24.008 11.078 1.7632e+05 2024-05-10 13:14:01,254 INFO [main.py:798]
{rank 0/64} MD step = 488100 step time: 00:00:00.353046 Performance: 34.984 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 13:14:07,276 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 141.17 5750.8 15472 -9721.5 -9721.5 24.017 24.012 11.081 1.7637e+05 2024-05-10 13:14:43,642 INFO [main.py:798]
{rank 0/64} MD step = 488200 step time: 00:00:00.357556 Performance: 34.985 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 13:14:52,943 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 139.77 5517.8 15319 -9801.2 -9801.2 24.022 24.018 11.084 1.7642e+05 2024-05-10 13:15:29,113 INFO [main.py:798]
{rank 0/64} MD step = 488300 step time: 00:00:00.345394 Performance: 34.986 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 13:15:35,407 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 140.4 5630.5 15388 -9757.6 -9757.6 24.026 24.024 11.087 1.7645e+05 2024-05-10 13:16:10,930 INFO [main.py:798]
{rank 0/64} MD step = 488400 step time: 00:00:00.343124 Performance: 34.987 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 13:16:16,973 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 141.19 5864.5 15474 -9609.5 -9609.5 24.029 24.03 11.091 1.7648e+05 2024-05-10 13:16:52,458 INFO [main.py:798]
{rank 0/64} MD step = 488500 step time: 00:00:00.387142 Performance: 34.988 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 13:17:00,741 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 141.42 5833.7 15500 -9666.2 -9666.2 24.034 24.036 11.092 1.7652e+05 2024-05-10 13:17:36,000 INFO [main.py:798]
{rank 0/64} MD step = 488600 step time: 00:00:00.351839 Performance: 34.989 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 13:17:42,742 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 141.19 5836.2 15474 -9638 -9638 24.037 24.042 11.096 1.7657e+05 2024-05-10 13:18:18,290 INFO [main.py:798]
{rank 0/64} MD step = 488700 step time: 00:00:00.369275 Performance: 34.990 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 13:18:25,734 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 140.27 5626.2 15374 -9747.8 -9747.8 24.042 24.047 11.099 1.766e+05 2024-05-10 13:19:01,274 INFO [main.py:798]
{rank 0/64} MD step = 488800 step time: 00:00:00.360906 Performance: 34.991 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 13:19:09,639 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 141.69 5892.5 15529 -9636.4 -9636.4 24.046 24.053 11.101 1.7663e+05 2024-05-10 13:19:44,271 INFO [main.py:798]
{rank 0/64} MD step = 488900 step time: 00:00:00.343789 Performance: 34.992 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 13:19:53,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488900 97780 139.48 5565.8 15287 -9721.2 -9721.2 24.05 24.057 11.102 1.7668e+05 2024-05-10 13:20:28,761 INFO [main.py:798]
{rank 0/64} MD step = 489000 step time: 00:00:00.369383 Performance: 34.993 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 13:20:39,009 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 139.81 5525.6 15324 -9797.9 -9797.9 24.057 24.061 11.104 1.767e+05 2024-05-10 13:21:14,412 INFO [main.py:798]
{rank 0/64} MD step = 489100 step time: 00:00:00.356130 Performance: 34.993 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 13:21:22,918 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 139.56 5621.5 15296 -9674.2 -9674.2 24.063 24.065 11.107 1.7674e+05 2024-05-10 13:21:57,141 INFO [main.py:798]
{rank 0/64} MD step = 489200 step time: 00:00:00.355876 Performance: 34.994 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 13:22:04,163 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 139.19 5607.2 15256 -9648.7 -9648.7 24.069 24.071 11.11 1.7678e+05 2024-05-10 13:22:39,530 INFO [main.py:798]
{rank 0/64} MD step = 489300 step time: 00:00:00.369854 Performance: 34.995 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 13:22:47,014 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 140.62 5836 15412 -9575.7 -9575.7 24.074 24.074 11.111 1.7683e+05 2024-05-10 13:23:21,287 INFO [main.py:798]
{rank 0/64} MD step = 489400 step time: 00:00:00.348274 Performance: 34.996 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 13:23:29,343 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 137.88 5420.1 15112 -9692.1 -9692.1 24.079 24.079 11.114 1.7686e+05 2024-05-10 13:24:03,634 INFO [main.py:798]
{rank 0/64} MD step = 489500 step time: 00:00:00.351382 Performance: 34.997 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 13:24:10,605 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 138.75 5463.7 15207 -9743.7 -9743.7 24.082 24.082 11.116 1.7687e+05 2024-05-10 13:24:45,491 INFO [main.py:798]
{rank 0/64} MD step = 489600 step time: 00:00:00.325226 Performance: 34.998 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 13:24:51,552 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 138.85 5450.7 15218 -9767.7 -9767.7 24.088 24.088 11.119 1.769e+05 2024-05-10 13:25:26,103 INFO [main.py:798]
{rank 0/64} MD step = 489700 step time: 00:00:00.360079 Performance: 35.000 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 13:25:35,345 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489700 97940 137.62 5327.9 15084 -9756 -9756 24.093 24.094 11.122 1.7694e+05 2024-05-10 13:26:10,943 INFO [main.py:798]
{rank 0/64} MD step = 489800 step time: 00:00:00.346948 Performance: 35.000 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 13:26:19,954 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 142.11 5994.7 15576 -9581.1 -9581.1 24.098 24.099 11.124 1.7696e+05 2024-05-10 13:26:54,318 INFO [main.py:798]
{rank 0/64} MD step = 489900 step time: 00:00:00.338695 Performance: 35.001 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 13:27:03,152 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 139.69 5723.1 15310 -9586.7 -9586.7 24.103 24.104 11.127 1.7699e+05 2024-05-10 13:27:38,557 INFO [main.py:798]
{rank 0/64} MD step = 490000 step time: 00:00:00.341662 Performance: 35.002 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 13:27:46,906 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 141.23 5743.7 15479 -9735.3 -9735.3 24.108 24.107 11.128 1.7703e+05 2024-05-10 13:28:21,419 INFO [main.py:798]
{rank 0/64} MD step = 490100 step time: 00:00:00.333982 Performance: 35.003 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 13:28:27,664 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 140.76 5754.5 15427 -9672.8 -9672.8 24.113 24.112 11.128 1.7706e+05 2024-05-10 13:29:02,780 INFO [main.py:798]
{rank 0/64} MD step = 490200 step time: 00:00:00.339543 Performance: 35.004 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 13:29:11,052 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 140.04 5610.9 15348 -9737.6 -9737.6 24.118 24.116 11.132 1.771e+05 2024-05-10 13:29:46,198 INFO [main.py:798]
{rank 0/64} MD step = 490300 step time: 00:00:00.338932 Performance: 35.005 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 13:30:01,690 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 139.62 5588 15302 -9714.1 -9714.1 24.122 24.121 11.134 1.7711e+05 2024-05-10 13:30:35,676 INFO [main.py:798]
{rank 0/64} MD step = 490400 step time: 00:00:00.339555 Performance: 35.005 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 13:30:42,628 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 138.55 5413.2 15185 -9771.5 -9771.5 24.129 24.123 11.137 1.7718e+05 2024-05-10 13:31:18,299 INFO [main.py:798]
{rank 0/64} MD step = 490500 step time: 00:00:00.349393 Performance: 35.006 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 13:31:29,680 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 138.41 5548 15170 -9622.4 -9622.4 24.134 24.128 11.14 1.772e+05 2024-05-10 13:32:03,619 INFO [main.py:798]
{rank 0/64} MD step = 490600 step time: 00:00:00.345709 Performance: 35.006 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 13:32:10,132 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 141.03 5815.2 15457 -9642.3 -9642.3 24.138 24.134 11.142 1.7725e+05 2024-05-10 13:32:45,727 INFO [main.py:798]
{rank 0/64} MD step = 490700 step time: 00:00:00.378504 Performance: 35.007 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 13:32:55,582 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 141.47 5901.7 15506 -9603.9 -9603.9 24.141 24.139 11.145 1.773e+05 2024-05-10 13:33:30,389 INFO [main.py:798]
{rank 0/64} MD step = 490800 step time: 00:00:00.334519 Performance: 35.008 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 13:33:37,688 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 140.58 5621.6 15407 -9785.9 -9785.9 24.148 24.143 11.148 1.7733e+05 2024-05-10 13:34:15,548 INFO [main.py:798]
{rank 0/64} MD step = 490900 step time: 00:00:00.356294 Performance: 35.009 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 13:34:22,735 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 141.76 5801 15537 -9735.7 -9735.7 24.153 24.146 11.149 1.7737e+05 2024-05-10 13:34:56,995 INFO [main.py:798]
{rank 0/64} MD step = 491000 step time: 00:00:00.379623 Performance: 35.010 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 13:35:03,935 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 141.46 5883.8 15504 -9620.4 -9620.4 24.158 24.153 11.152 1.7738e+05 2024-05-10 13:35:40,191 INFO [main.py:798]
{rank 0/64} MD step = 491100 step time: 00:00:00.345115 Performance: 35.011 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 13:35:58,436 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 138.58 5390.3 15188 -9798.1 -9798.1 24.163 24.158 11.154 1.7743e+05 2024-05-10 13:36:32,101 INFO [main.py:798]
{rank 0/64} MD step = 491200 step time: 00:00:00.342145 Performance: 35.010 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 13:37:10,039 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 138.13 5588.4 15139 -9550.7 -9550.7 24.166 24.163 11.156 1.7744e+05 2024-05-10 13:37:44,444 INFO [main.py:798]
{rank 0/64} MD step = 491300 step time: 00:00:00.357302 Performance: 35.007 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 13:38:01,913 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 139.39 5369.4 15277 -9907.5 -9907.5 24.172 24.169 11.158 1.7747e+05 2024-05-10 13:38:36,153 INFO [main.py:798]
{rank 0/64} MD step = 491400 step time: 00:00:00.344244 Performance: 35.007 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 13:38:45,338 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 140.17 5739.8 15363 -9623.5 -9623.5 24.175 24.175 11.158 1.7756e+05 2024-05-10 13:39:23,837 INFO [main.py:798]
{rank 0/64} MD step = 491500 step time: 00:00:00.342330 Performance: 35.007 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 13:39:32,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491500 98300 138.91 5557.1 15224 -9667.4 -9667.4 24.182 24.18 11.161 1.7756e+05 2024-05-10 13:40:07,592 INFO [main.py:798]
{rank 0/64} MD step = 491600 step time: 00:00:00.362328 Performance: 35.008 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 13:40:19,517 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 140.82 5766.2 15434 -9667.4 -9667.4 24.187 24.186 11.164 1.7757e+05 2024-05-10 13:40:54,714 INFO [main.py:798]
{rank 0/64} MD step = 491700 step time: 00:00:00.337706 Performance: 35.008 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 13:41:01,710 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 142.33 5903.5 15599 -9695.6 -9695.6 24.192 24.19 11.165 1.7761e+05 2024-05-10 13:41:35,857 INFO [main.py:798]
{rank 0/64} MD step = 491800 step time: 00:00:00.345402 Performance: 35.009 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 13:41:44,085 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 139.97 5684.6 15341 -9656 -9656 24.197 24.195 11.167 1.7765e+05 2024-05-10 13:42:18,819 INFO [main.py:798]
{rank 0/64} MD step = 491900 step time: 00:00:00.340774 Performance: 35.010 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 13:42:25,245 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 137.82 5406.2 15105 -9698.6 -9698.6 24.204 24.2 11.169 1.7768e+05 2024-05-10 13:42:59,465 INFO [main.py:798]
{rank 0/64} MD step = 492000 step time: 00:00:00.346109 Performance: 35.011 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-10 13:43:06,917 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 138.62 5457.2 15193 -9735.3 -9735.3 24.207 24.203 11.173 1.7774e+05 2024-05-10 13:43:41,129 INFO [main.py:798]
{rank 0/64} MD step = 492100 step time: 00:00:00.354137 Performance: 35.012 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-10 13:43:49,805 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 139.87 5601 15329 -9728.4 -9728.4 24.212 24.208 11.173 1.7775e+05 2024-05-10 13:44:24,542 INFO [main.py:798]
{rank 0/64} MD step = 492200 step time: 00:00:00.337562 Performance: 35.013 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-10 13:44:29,358 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 138.95 5455.9 15229 -9773.1 -9773.1 24.216 24.214 11.175 1.7778e+05 2024-05-10 13:45:05,028 INFO [main.py:798]
{rank 0/64} MD step = 492300 step time: 00:00:00.363599 Performance: 35.015 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-10 13:45:13,471 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 139.75 5590.8 15317 -9726.4 -9726.4 24.22 24.219 11.177 1.7786e+05 2024-05-10 13:45:48,481 INFO [main.py:798]
{rank 0/64} MD step = 492400 step time: 00:00:00.363337 Performance: 35.015 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-10 13:45:55,055 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 140.12 5639.9 15357 -9717.4 -9717.4 24.226 24.225 11.179 1.7789e+05 2024-05-10 13:46:28,675 INFO [main.py:798]
{rank 0/64} MD step = 492500 step time: 00:00:00.343102 Performance: 35.017 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-10 13:46:38,147 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 138.15 5525.6 15142 -9616.1 -9616.1 24.233 24.228 11.182 1.779e+05 2024-05-10 13:47:11,776 INFO [main.py:798]
{rank 0/64} MD step = 492600 step time: 00:00:00.340795 Performance: 35.018 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-10 13:47:20,552 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 139.92 5704.3 15335 -9630.5 -9630.5 24.238 24.234 11.184 1.7796e+05 2024-05-10 13:47:54,855 INFO [main.py:798]
{rank 0/64} MD step = 492700 step time: 00:00:00.372268 Performance: 35.019 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 13:48:02,447 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 138.81 5608.2 15213 -9605.2 -9605.2 24.244 24.238 11.186 1.78e+05 2024-05-10 13:48:37,097 INFO [main.py:798]
{rank 0/64} MD step = 492800 step time: 00:00:00.377194 Performance: 35.020 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 13:48:50,628 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 140.36 5809.3 15384 -9574.3 -9574.3 24.249 24.244 11.189 1.7803e+05 2024-05-10 13:49:24,880 INFO [main.py:798]
{rank 0/64} MD step = 492900 step time: 00:00:00.339019 Performance: 35.020 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 13:49:30,068 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 138.77 5503.8 15209 -9705.7 -9705.7 24.253 24.251 11.193 1.7808e+05 2024-05-10 13:50:05,153 INFO [main.py:798]
{rank 0/64} MD step = 493000 step time: 00:00:00.335189 Performance: 35.021 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 13:50:11,515 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 140.01 5758.1 15345 -9586.8 -9586.8 24.259 24.255 11.194 1.7811e+05 2024-05-10 13:50:46,069 INFO [main.py:798]
{rank 0/64} MD step = 493100 step time: 00:00:00.361420 Performance: 35.022 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 13:50:52,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493100 98620 143.1 5964.5 15684 -9719.7 -9719.7 24.263 24.26 11.198 1.7812e+05 2024-05-10 13:51:25,648 INFO [main.py:798]
{rank 0/64} MD step = 493200 step time: 00:00:00.345606 Performance: 35.024 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 13:51:35,749 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 140.03 5689.5 15347 -9657.6 -9657.6 24.268 24.265 11.202 1.7818e+05 2024-05-10 13:52:09,675 INFO [main.py:798]
{rank 0/64} MD step = 493300 step time: 00:00:00.335181 Performance: 35.025 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 13:52:17,496 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 136.5 5315.2 14961 -9645.6 -9645.6 24.274 24.271 11.204 1.7818e+05 2024-05-10 13:52:51,932 INFO [main.py:798]
{rank 0/64} MD step = 493400 step time: 00:00:00.337062 Performance: 35.026 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 13:53:14,176 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 140.05 5541 15350 -9808.7 -9808.7 24.279 24.276 11.205 1.7824e+05 2024-05-10 13:53:48,727 INFO [main.py:798]
{rank 0/64} MD step = 493500 step time: 00:00:00.348196 Performance: 35.024 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 13:53:56,541 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 139.34 5576.1 15272 -9695.9 -9695.9 24.283 24.284 11.208 1.7826e+05 2024-05-10 13:54:30,610 INFO [main.py:798]
{rank 0/64} MD step = 493600 step time: 00:00:00.345520 Performance: 35.026 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 13:54:43,385 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 140.53 5700.6 15402 -9701.3 -9701.3 24.287 24.291 11.209 1.783e+05 2024-05-10 13:55:18,348 INFO [main.py:798]
{rank 0/64} MD step = 493700 step time: 00:00:00.346324 Performance: 35.026 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 13:55:28,736 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 142.24 5853.2 15589 -9736 -9736 24.29 24.297 11.212 1.7834e+05 2024-05-10 13:56:03,480 INFO [main.py:798]
{rank 0/64} MD step = 493800 step time: 00:00:00.333457 Performance: 35.026 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 13:56:18,760 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 138.77 5654.9 15209 -9554.5 -9554.5 24.295 24.304 11.214 1.7837e+05 2024-05-10 13:56:52,685 INFO [main.py:798]
{rank 0/64} MD step = 493900 step time: 00:00:00.346078 Performance: 35.026 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 13:56:59,753 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 137.82 5512.7 15105 -9592.1 -9592.1 24.298 24.308 11.217 1.7841e+05 2024-05-10 13:57:34,074 INFO [main.py:798]
{rank 0/64} MD step = 494000 step time: 00:00:00.323249 Performance: 35.028 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 13:57:43,397 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 140.95 5740.9 15448 -9707.4 -9707.4 24.303 24.313 11.221 1.7844e+05 2024-05-10 13:58:17,782 INFO [main.py:798]
{rank 0/64} MD step = 494100 step time: 00:00:00.318408 Performance: 35.028 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 13:58:33,076 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 140.68 5620.9 15418 -9797.6 -9797.6 24.307 24.318 11.222 1.7848e+05 2024-05-10 13:59:06,577 INFO [main.py:798]
{rank 0/64} MD step = 494200 step time: 00:00:00.335773 Performance: 35.028 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 13:59:13,392 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 139.34 5640.5 15272 -9631.1 -9631.1 24.314 24.323 11.226 1.7851e+05 2024-05-10 13:59:48,996 INFO [main.py:798]
{rank 0/64} MD step = 494300 step time: 00:00:00.328796 Performance: 35.029 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 13:59:58,996 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 140.43 5775.3 15391 -9615.8 -9615.8 24.319 24.328 11.229 1.7858e+05 2024-05-10 14:00:32,625 INFO [main.py:798]
{rank 0/64} MD step = 494400 step time: 00:00:00.361029 Performance: 35.030 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 14:00:42,548 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 140.22 5700.4 15368 -9667.5 -9667.5 24.325 24.334 11.232 1.7862e+05 2024-05-10 14:01:16,801 INFO [main.py:798]
{rank 0/64} MD step = 494500 step time: 00:00:00.357833 Performance: 35.031 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 14:01:24,131 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 138.4 5419.9 15169 -9749.5 -9749.5 24.328 24.34 11.233 1.7865e+05 2024-05-10 14:01:57,992 INFO [main.py:798]
{rank 0/64} MD step = 494600 step time: 00:00:00.346395 Performance: 35.032 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 14:02:08,582 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 138.62 5572 15193 -9621.2 -9621.2 24.333 24.343 11.236 1.7868e+05 2024-05-10 14:02:42,491 INFO [main.py:798]
{rank 0/64} MD step = 494700 step time: 00:00:00.335107 Performance: 35.033 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 14:02:49,878 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494700 98940 139.72 5532.8 15314 -9781.2 -9781.2 24.336 24.349 11.239 1.787e+05 2024-05-10 14:03:23,367 INFO [main.py:798]
{rank 0/64} MD step = 494800 step time: 00:00:00.319975 Performance: 35.034 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 14:03:29,645 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 140.57 5727.3 15407 -9679.4 -9679.4 24.343 24.355 11.24 1.7873e+05 2024-05-10 14:04:03,455 INFO [main.py:798]
{rank 0/64} MD step = 494900 step time: 00:00:00.317034 Performance: 35.035 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 14:04:13,115 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 139.69 5598.6 15310 -9711.5 -9711.5 24.35 24.359 11.243 1.7878e+05 2024-05-10 14:04:46,256 INFO [main.py:798]
{rank 0/64} MD step = 495000 step time: 00:00:00.328889 Performance: 35.036 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 14:04:53,369 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 140.46 5604.5 15394 -9790 -9790 24.355 24.364 11.245 1.7879e+05 2024-05-10 14:05:27,423 INFO [main.py:798]
{rank 0/64} MD step = 495100 step time: 00:00:00.327896 Performance: 35.037 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 14:05:36,793 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 137.61 5319 15082 -9762.7 -9762.7 24.36 24.365 11.247 1.7884e+05 2024-05-10 14:06:11,109 INFO [main.py:798]
{rank 0/64} MD step = 495200 step time: 00:00:00.326497 Performance: 35.038 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 14:06:18,557 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 139.96 5617.4 15339 -9721.9 -9721.9 24.364 24.371 11.249 1.7889e+05 2024-05-10 14:06:53,585 INFO [main.py:798]
{rank 0/64} MD step = 495300 step time: 00:00:00.357218 Performance: 35.039 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 14:07:06,437 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 140.4 5807.6 15388 -9580.1 -9580.1 24.367 24.376 11.251 1.7892e+05 2024-05-10 14:07:41,365 INFO [main.py:798]
{rank 0/64} MD step = 495400 step time: 00:00:00.347716 Performance: 35.039 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 14:07:49,532 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 141.12 5726.6 15467 -9740.6 -9740.6 24.372 24.382 11.255 1.7895e+05 2024-05-10 14:08:22,427 INFO [main.py:798]
{rank 0/64} MD step = 495500 step time: 00:00:00.339773 Performance: 35.041 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 14:08:33,735 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 141.9 5896.7 15552 -9655.7 -9655.7 24.379 24.389 11.257 1.7901e+05 2024-05-10 14:09:07,719 INFO [main.py:798]
{rank 0/64} MD step = 495600 step time: 00:00:00.351400 Performance: 35.041 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 14:09:17,378 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 138.77 5561.8 15210 -9648 -9648 24.382 24.394 11.26 1.7906e+05 2024-05-10 14:09:50,557 INFO [main.py:798]
{rank 0/64} MD step = 495700 step time: 00:00:00.335372 Performance: 35.042 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 14:10:06,099 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 140.3 5629.1 15377 -9747.5 -9747.5 24.387 24.399 11.263 1.791e+05 2024-05-10 14:10:39,773 INFO [main.py:798]
{rank 0/64} MD step = 495800 step time: 00:00:00.342088 Performance: 35.042 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 14:10:45,624 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 140.29 5521.5 15376 -9854.3 -9854.3 24.392 24.404 11.266 1.7911e+05 2024-05-10 14:11:20,938 INFO [main.py:798]
{rank 0/64} MD step = 495900 step time: 00:00:00.331493 Performance: 35.043 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 14:11:27,553 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 140.47 5743.5 15396 -9652.1 -9652.1 24.396 24.411 11.27 1.7916e+05 2024-05-10 14:12:01,238 INFO [main.py:798]
{rank 0/64} MD step = 496000 step time: 00:00:00.339141 Performance: 35.045 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 14:12:09,986 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 139.49 5530.9 15288 -9757.1 -9757.1 24.403 24.415 11.27 1.792e+05 2024-05-10 14:12:43,717 INFO [main.py:798]
{rank 0/64} MD step = 496100 step time: 00:00:00.331456 Performance: 35.046 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 14:12:50,732 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 140.03 5614 15347 -9733.3 -9733.3 24.408 24.42 11.274 1.7925e+05 2024-05-10 14:13:24,639 INFO [main.py:798]
{rank 0/64} MD step = 496200 step time: 00:00:00.333384 Performance: 35.047 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 14:13:32,649 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 140.86 5803.5 15439 -9635.5 -9635.5 24.413 24.423 11.278 1.7932e+05 2024-05-10 14:14:05,978 INFO [main.py:798]
{rank 0/64} MD step = 496300 step time: 00:00:00.336820 Performance: 35.048 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 14:14:12,838 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 141.46 5815.9 15505 -9688.8 -9688.8 24.417 24.428 11.281 1.7932e+05 2024-05-10 14:14:46,650 INFO [main.py:798]
{rank 0/64} MD step = 496400 step time: 00:00:00.369475 Performance: 35.049 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 14:14:56,765 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 138.83 5539.8 15215 -9675.7 -9675.7 24.422 24.433 11.282 1.7933e+05 2024-05-10 14:15:29,965 INFO [main.py:798]
{rank 0/64} MD step = 496500 step time: 00:00:00.339842 Performance: 35.050 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 14:15:35,950 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 139.55 5566.3 15295 -9728.3 -9728.3 24.426 24.438 11.286 1.7937e+05 2024-05-10 14:16:12,356 INFO [main.py:798]
{rank 0/64} MD step = 496600 step time: 00:00:00.364663 Performance: 35.051 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 14:16:22,302 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 140.51 5719.9 15400 -9680.4 -9680.4 24.43 24.443 11.29 1.7941e+05 2024-05-10 14:16:55,976 INFO [main.py:798]
{rank 0/64} MD step = 496700 step time: 00:00:00.341518 Performance: 35.052 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 14:17:03,829 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 138.86 5435.3 15219 -9783.7 -9783.7 24.434 24.449 11.291 1.7945e+05 2024-05-10 14:17:39,455 INFO [main.py:798]
{rank 0/64} MD step = 496800 step time: 00:00:00.342155 Performance: 35.053 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 14:17:48,430 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 141.81 5781.1 15542 -9761.2 -9761.2 24.439 24.453 11.293 1.795e+05 2024-05-10 14:18:22,608 INFO [main.py:798]
{rank 0/64} MD step = 496900 step time: 00:00:00.342693 Performance: 35.054 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 14:18:29,741 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 139.58 5485.3 15299 -9813.2 -9813.2 24.444 24.461 11.294 1.7953e+05 2024-05-10 14:19:02,940 INFO [main.py:798]
{rank 0/64} MD step = 497000 step time: 00:00:00.340375 Performance: 35.055 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 14:19:12,784 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 139.3 5618.7 15267 -9648.6 -9648.6 24.449 24.466 11.296 1.7961e+05 2024-05-10 14:19:47,592 INFO [main.py:798]
{rank 0/64} MD step = 497100 step time: 00:00:00.342306 Performance: 35.056 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 14:20:01,608 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 139.09 5428.5 15244 -9815.6 -9815.6 24.452 24.471 11.299 1.796e+05 2024-05-10 14:20:35,079 INFO [main.py:798]
{rank 0/64} MD step = 497200 step time: 00:00:00.331841 Performance: 35.056 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 14:20:43,314 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 139.71 5514.7 15312 -9797.5 -9797.5 24.457 24.477 11.303 1.7961e+05 2024-05-10 14:21:17,922 INFO [main.py:798]
{rank 0/64} MD step = 497300 step time: 00:00:00.329113 Performance: 35.057 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 14:21:25,404 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 141.29 5696.1 15485 -9789.3 -9789.3 24.462 24.481 11.305 1.7966e+05 2024-05-10 14:21:58,812 INFO [main.py:798]
{rank 0/64} MD step = 497400 step time: 00:00:00.320970 Performance: 35.058 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 14:22:07,696 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 139.96 5765.7 15340 -9574.4 -9574.4 24.467 24.486 11.308 1.7972e+05 2024-05-10 14:22:41,073 INFO [main.py:798]
{rank 0/64} MD step = 497500 step time: 00:00:00.316723 Performance: 35.059 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 14:22:50,981 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 141.82 5863 15544 -9681.2 -9681.2 24.471 24.492 11.312 1.7976e+05 2024-05-10 14:23:24,829 INFO [main.py:798]
{rank 0/64} MD step = 497600 step time: 00:00:00.328665 Performance: 35.060 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 14:23:39,622 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 141.32 5765.2 15489 -9723.3 -9723.3 24.477 24.497 11.316 1.7981e+05 2024-05-10 14:24:12,786 INFO [main.py:798]
{rank 0/64} MD step = 497700 step time: 00:00:00.329205 Performance: 35.060 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 14:24:21,993 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 140.18 5582.1 15364 -9781.7 -9781.7 24.478 24.503 11.319 1.7984e+05 2024-05-10 14:24:55,154 INFO [main.py:798]
{rank 0/64} MD step = 497800 step time: 00:00:00.338435 Performance: 35.061 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 14:25:04,706 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 138.94 5589.5 15228 -9639 -9639 24.484 24.508 11.322 1.7986e+05 2024-05-10 14:25:38,216 INFO [main.py:798]
{rank 0/64} MD step = 497900 step time: 00:00:00.320927 Performance: 35.062 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 14:25:49,092 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 140.74 5691.5 15426 -9734.1 -9734.1 24.49 24.513 11.325 1.7987e+05 2024-05-10 14:26:23,237 INFO [main.py:798]
{rank 0/64} MD step = 498000 step time: 00:00:00.322220 Performance: 35.062 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-10 14:26:31,957 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 139.36 5467.2 15274 -9806.4 -9806.4 24.494 24.516 11.328 1.7991e+05 2024-05-10 14:27:06,454 INFO [main.py:798]
{rank 0/64} MD step = 498100 step time: 00:00:00.332303 Performance: 35.063 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-10 14:27:18,456 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 137.78 5463.8 15101 -9637.1 -9637.1 24.5 24.52 11.332 1.7998e+05 2024-05-10 14:27:54,141 INFO [main.py:798]
{rank 0/64} MD step = 498200 step time: 00:00:00.333222 Performance: 35.063 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-10 14:28:04,158 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 141.39 5732.9 15496 -9763.5 -9763.5 24.505 24.526 11.334 1.7999e+05 2024-05-10 14:28:37,828 INFO [main.py:798]
{rank 0/64} MD step = 498300 step time: 00:00:00.339755 Performance: 35.064 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-10 14:28:45,250 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 141.04 5700.5 15459 -9758 -9758 24.509 24.529 11.335 1.8003e+05 2024-05-10 14:29:20,460 INFO [main.py:798]
{rank 0/64} MD step = 498400 step time: 00:00:00.339176 Performance: 35.065 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-10 14:29:28,510 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 137.24 5487.1 15041 -9554.3 -9554.3 24.516 24.534 11.338 1.8009e+05 2024-05-10 14:30:01,448 INFO [main.py:798]
{rank 0/64} MD step = 498500 step time: 00:00:00.336554 Performance: 35.066 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-10 14:30:14,051 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 140.07 5660.9 15352 -9691.3 -9691.3 24.521 24.54 11.341 1.801e+05 2024-05-10 14:30:50,517 INFO [main.py:798]
{rank 0/64} MD step = 498600 step time: 00:00:00.332128 Performance: 35.066 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-10 14:30:58,340 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 139.49 5593.7 15288 -9694.3 -9694.3 24.527 24.546 11.344 1.8013e+05 2024-05-10 14:31:32,353 INFO [main.py:798]
{rank 0/64} MD step = 498700 step time: 00:00:00.345098 Performance: 35.067 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-10 14:31:40,168 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 140.41 5775.7 15389 -9613.1 -9613.1 24.532 24.549 11.345 1.8016e+05 2024-05-10 14:32:13,655 INFO [main.py:798]
{rank 0/64} MD step = 498800 step time: 00:00:00.339509 Performance: 35.069 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-10 14:32:19,829 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 141.46 5794.2 15504 -9709.9 -9709.9 24.536 24.553 11.347 1.8019e+05 2024-05-10 14:32:53,343 INFO [main.py:798]
{rank 0/64} MD step = 498900 step time: 00:00:00.333662 Performance: 35.070 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 14:32:59,236 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 141.3 5928.9 15486 -9557.3 -9557.3 24.542 24.558 11.347 1.8026e+05 2024-05-10 14:33:34,243 INFO [main.py:798]
{rank 0/64} MD step = 499000 step time: 00:00:00.343935 Performance: 35.071 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 14:33:42,112 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 139.85 5708.1 15327 -9619.2 -9619.2 24.549 24.561 11.348 1.8031e+05 2024-05-10 14:34:17,249 INFO [main.py:798]
{rank 0/64} MD step = 499100 step time: 00:00:00.339046 Performance: 35.072 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 14:34:23,897 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 140.94 5766.2 15447 -9680.6 -9680.6 24.554 24.564 11.351 1.8033e+05 2024-05-10 14:35:00,318 INFO [main.py:798]
{rank 0/64} MD step = 499200 step time: 00:00:00.348606 Performance: 35.073 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 14:35:07,695 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 139.59 5659.9 15299 -9639.6 -9639.6 24.558 24.569 11.353 1.8036e+05 2024-05-10 14:35:41,289 INFO [main.py:798]
{rank 0/64} MD step = 499300 step time: 00:00:00.329358 Performance: 35.074 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 14:35:50,201 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 141.81 5822.3 15543 -9720.4 -9720.4 24.561 24.574 11.355 1.8041e+05 2024-05-10 14:36:24,199 INFO [main.py:798]
{rank 0/64} MD step = 499400 step time: 00:00:00.341998 Performance: 35.075 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 14:36:32,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499400 99880 139.81 5719.7 15324 -9604.2 -9604.2 24.566 24.58 11.356 1.8045e+05 2024-05-10 14:37:07,377 INFO [main.py:798]
{rank 0/64} MD step = 499500 step time: 00:00:00.348870 Performance: 35.076 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 14:37:15,737 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 137.83 5486.5 15107 -9620.2 -9620.2 24.57 24.585 11.357 1.8045e+05 2024-05-10 14:37:49,039 INFO [main.py:798]
{rank 0/64} MD step = 499600 step time: 00:00:00.356616 Performance: 35.077 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 14:38:01,574 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 138.82 5605.4 15214 -9609 -9609 24.573 24.591 11.359 1.8048e+05 2024-05-10 14:38:35,558 INFO [main.py:798]
{rank 0/64} MD step = 499700 step time: 00:00:00.359307 Performance: 35.077 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 14:38:46,868 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 141.97 5828.5 15560 -9731.2 -9731.2 24.579 24.599 11.363 1.8053e+05 2024-05-10 14:39:21,631 INFO [main.py:798]
{rank 0/64} MD step = 499800 step time: 00:00:00.363566 Performance: 35.078 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 14:39:28,527 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 141.13 5703.6 15468 -9763.9 -9763.9 24.583 24.603 11.365 1.8056e+05 2024-05-10 14:40:03,348 INFO [main.py:798]
{rank 0/64} MD step = 499900 step time: 00:00:00.363277 Performance: 35.079 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 14:40:13,439 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 139.28 5658.8 15265 -9606.4 -9606.4 24.59 24.606 11.367 1.8063e+05 2024-05-10 14:40:47,279 INFO [main.py:798]
{rank 0/64} MD step = 500000 step time: 00:00:00.334375 Performance: 35.080 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 14:40:58,009 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+05 139.27 5628.3 15264 -9635.6 -9635.6 24.597 24.612 11.37 1.8067e+05 2024-05-10 14:40:58,356 INFO [main.py:1449]
{rank 0/64} Elapsed time: 2 days 20:25:41.894034 Setup time: 00:00:33.832786 MD loop time: 2 days 20:25:08.061248