LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8660072 2.8660072 2.8660072 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.660072 28.660072 28.660072) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.660072 28.660072 28.660072) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23541.3760861316 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_237089298463_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8116.3885 -8116.3885 -8202.4715 -8202.4715 333.15 333.15 23541.376 23541.376 3905.7411 3905.7411 1000 -8030.2922 -8030.2922 -8117.8395 -8117.8395 338.81696 338.81696 23647.304 23647.304 -3529.1022 -3529.1022 Loop time of 41.1321 on 1 procs for 1000 steps with 2000 atoms Performance: 2.101 ns/day, 11.426 hours/ns, 24.312 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.577 | 40.577 | 40.577 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1286 | 0.1286 | 0.1286 | 0.0 | 0.31 Output | 0.00020148 | 0.00020148 | 0.00020148 | 0.0 | 0.00 Modify | 0.3613 | 0.3613 | 0.3613 | 0.0 | 0.88 Other | | 0.06551 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000.0 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136000 Ave neighs/atom = 68.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8030.2922 -8030.2922 -8117.8395 -8117.8395 338.81696 338.81696 23647.304 23647.304 -3529.1022 -3529.1022 2000 -8027.1946 -8027.1946 -8118.8771 -8118.8771 354.82075 354.82075 23584.238 23584.238 2682.2641 2682.2641 Loop time of 41.0573 on 1 procs for 1000 steps with 2000 atoms Performance: 2.104 ns/day, 11.405 hours/ns, 24.356 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.511 | 40.511 | 40.511 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12552 | 0.12552 | 0.12552 | 0.0 | 0.31 Output | 0.00018676 | 0.00018676 | 0.00018676 | 0.0 | 0.00 Modify | 0.35328 | 0.35328 | 0.35328 | 0.0 | 0.86 Other | | 0.06683 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137213.0 ave 137213 max 137213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137213 Ave neighs/atom = 68.606500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8027.1946 -8027.1946 -8118.8771 -8118.8771 354.82075 354.82075 23584.238 23584.238 2682.2641 2682.2641 3000 -8032.1481 -8032.1481 -8111.0776 -8111.0776 305.46536 305.46536 23661.417 23661.417 -4913.9403 -4913.9403 Loop time of 41.0885 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.413 hours/ns, 24.338 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.549 | 40.549 | 40.549 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1245 | 0.1245 | 0.1245 | 0.0 | 0.30 Output | 0.00018572 | 0.00018572 | 0.00018572 | 0.0 | 0.00 Modify | 0.34928 | 0.34928 | 0.34928 | 0.0 | 0.85 Other | | 0.06513 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137231.0 ave 137231 max 137231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137231 Ave neighs/atom = 68.615500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8032.1481 -8032.1481 -8111.0776 -8111.0776 305.46536 305.46536 23661.417 23661.417 -4913.9403 -4913.9403 4000 -8027.208 -8027.208 -8115.3532 -8115.3532 341.13106 341.13106 23573.979 23573.979 3433.1795 3433.1795 Loop time of 41.4335 on 1 procs for 1000 steps with 2000 atoms Performance: 2.085 ns/day, 11.509 hours/ns, 24.135 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.893 | 40.893 | 40.893 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12363 | 0.12363 | 0.12363 | 0.0 | 0.30 Output | 0.0001871 | 0.0001871 | 0.0001871 | 0.0 | 0.00 Modify | 0.35156 | 0.35156 | 0.35156 | 0.0 | 0.85 Other | | 0.06514 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137621.0 ave 137621 max 137621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137621 Ave neighs/atom = 68.810500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8037.8761 -8037.8761 -8119.4834 -8119.4834 315.82883 315.82883 23631.195 23631.195 -2153.3758 -2153.3758 5000 -8041.7969 -8041.7969 -8121.26 -8121.26 307.53046 307.53046 23591.504 23591.504 1447.7622 1447.7622 Loop time of 41.8151 on 1 procs for 1000 steps with 2000 atoms Performance: 2.066 ns/day, 11.615 hours/ns, 23.915 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.262 | 41.262 | 41.262 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12716 | 0.12716 | 0.12716 | 0.0 | 0.30 Output | 0.00015207 | 0.00015207 | 0.00015207 | 0.0 | 0.00 Modify | 0.36025 | 0.36025 | 0.36025 | 0.0 | 0.86 Other | | 0.06594 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137300.0 ave 137300 max 137300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137300 Ave neighs/atom = 68.650000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 303.789888374175, Press = 708.153314523764 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8041.7969 -8041.7969 -8121.26 -8121.26 307.53046 307.53046 23591.504 23591.504 1447.7622 1447.7622 6000 -8040.0301 -8040.0301 -8121.2932 -8121.2932 314.49674 314.49674 23602.256 23602.256 610.14107 610.14107 Loop time of 42.1161 on 1 procs for 1000 steps with 2000 atoms Performance: 2.051 ns/day, 11.699 hours/ns, 23.744 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.542 | 41.542 | 41.542 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12799 | 0.12799 | 0.12799 | 0.0 | 0.30 Output | 0.00018863 | 0.00018863 | 0.00018863 | 0.0 | 0.00 Modify | 0.37981 | 0.37981 | 0.37981 | 0.0 | 0.90 Other | | 0.06604 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137288.0 ave 137288 max 137288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137288 Ave neighs/atom = 68.644000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.602180642958, Press = -28.3797164669338 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8040.0301 -8040.0301 -8121.2932 -8121.2932 314.49674 314.49674 23602.256 23602.256 610.14107 610.14107 7000 -8040.4201 -8040.4201 -8127.6623 -8127.6623 337.63638 337.63638 23629.431 23629.431 -1848.5981 -1848.5981 Loop time of 41.7287 on 1 procs for 1000 steps with 2000 atoms Performance: 2.071 ns/day, 11.591 hours/ns, 23.964 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.163 | 41.163 | 41.163 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12669 | 0.12669 | 0.12669 | 0.0 | 0.30 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.37281 | 0.37281 | 0.37281 | 0.0 | 0.89 Other | | 0.06612 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137113.0 ave 137113 max 137113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137113 Ave neighs/atom = 68.556500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.192855182859, Press = 26.0051650794822 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8040.4201 -8040.4201 -8127.6623 -8127.6623 337.63638 337.63638 23629.431 23629.431 -1848.5981 -1848.5981 8000 -8041.2238 -8041.2238 -8123.6878 -8123.6878 319.14406 319.14406 23551.293 23551.293 4862.1299 4862.1299 Loop time of 43.6063 on 1 procs for 1000 steps with 2000 atoms Performance: 1.981 ns/day, 12.113 hours/ns, 22.932 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.999 | 42.999 | 42.999 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13447 | 0.13447 | 0.13447 | 0.0 | 0.31 Output | 0.00015564 | 0.00015564 | 0.00015564 | 0.0 | 0.00 Modify | 0.40571 | 0.40571 | 0.40571 | 0.0 | 0.93 Other | | 0.06737 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136867.0 ave 136867 max 136867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136867 Ave neighs/atom = 68.433500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.643735699093, Press = 3.89939603015147 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8041.2238 -8041.2238 -8123.6878 -8123.6878 319.14406 319.14406 23551.293 23551.293 4862.1299 4862.1299 9000 -8037.2537 -8037.2537 -8119.5824 -8119.5824 318.6205 318.6205 23641.733 23641.733 -2934.5491 -2934.5491 Loop time of 43.0688 on 1 procs for 1000 steps with 2000 atoms Performance: 2.006 ns/day, 11.964 hours/ns, 23.219 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.475 | 42.475 | 42.475 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13242 | 0.13242 | 0.13242 | 0.0 | 0.31 Output | 0.0001882 | 0.0001882 | 0.0001882 0.0 | 0.00 Modify | 0.39415 | 0.39415 | 0.39415 | 0.0 | 0.91 Other | | 0.06629 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137157.0 ave 137157 max 137157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137157 Ave neighs/atom = 68.578500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.526264147033, Press = -6.59603507523963 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8046.5968 -8046.5968 -8125.4767 -8125.4767 305.2735 305.2735 23589.929 23589.929 1481.3252 1481.3252 10000 -8051.096 -8051.096 -8123.2979 -8123.2979 279.42863 279.42863 23601.393 23601.393 95.602921 95.602921 Loop time of 43.2678 on 1 procs for 1000 steps with 2000 atoms Performance: 1.997 ns/day, 12.019 hours/ns, 23.112 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.675 | 42.675 | 42.675 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13086 | 0.13086 | 0.13086 | 0.0 | 0.30 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.39496 | 0.39496 | 0.39496 | 0.0 | 0.91 Other | | 0.06668 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137066.0 ave 137066 max 137066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137066 Ave neighs/atom = 68.533000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.834803958607, Press = -5.72102506782973 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8051.096 -8051.096 -8123.2979 -8123.2979 279.42863 279.42863 23601.393 23601.393 95.602921 95.602921 11000 -8050.7373 -8050.7373 -8130.3477 -8130.3477 308.10044 308.10044 23630.263 23630.263 -2274.6832 -2274.6832 Loop time of 42.9657 on 1 procs for 1000 steps with 2000 atoms Performance: 2.011 ns/day, 11.935 hours/ns, 23.274 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.374 | 42.374 | 42.374 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13165 | 0.13165 | 0.13165 | 0.0 | 0.31 Output | 0.0001547 | 0.0001547 | 0.0001547 | 0.0 | 0.00 Modify | 0.39334 | 0.39334 | 0.39334 | 0.0 | 0.92 Other | | 0.06697 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137183.0 ave 137183 max 137183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137183 Ave neighs/atom = 68.591500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.17450800538, Press = -1.10182706257465 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8050.7373 -8050.7373 -8130.3477 -8130.3477 308.10044 308.10044 23630.263 23630.263 -2274.6832 -2274.6832 12000 -8048.6785 -8048.6785 -8123.052 -8123.052 287.83288 287.83288 23628.139 23628.139 -2409.9216 -2409.9216 Loop time of 43.4009 on 1 procs for 1000 steps with 2000 atoms Performance: 1.991 ns/day, 12.056 hours/ns, 23.041 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.798 | 42.798 | 42.798 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13248 | 0.13248 | 0.13248 | 0.0 | 0.31 Output | 0.0002092 | 0.0002092 | 0.0002092 | 0.0 | 0.00 Modify | 0.40278 | 0.40278 | 0.40278 | 0.0 | 0.93 Other | | 0.06756 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136876.0 ave 136876 max 136876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136876 Ave neighs/atom = 68.438000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938867306437, Press = 4.93583936192511 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8048.6785 -8048.6785 -8123.052 -8123.052 287.83288 287.83288 23628.139 23628.139 -2409.9216 -2409.9216 13000 -8053.4132 -8053.4132 -8127.484 -8127.484 286.66169 286.66169 23627.362 23627.362 -2243.4648 -2243.4648 Loop time of 42.5824 on 1 procs for 1000 steps with 2000 atoms Performance: 2.029 ns/day, 11.828 hours/ns, 23.484 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.996 | 41.996 | 41.996 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12867 | 0.12867 | 0.12867 | 0.0 | 0.30 Output | 0.00015672 | 0.00015672 | 0.00015672 | 0.0 | 0.00 Modify | 0.39138 | 0.39138 | 0.39138 | 0.0 | 0.92 Other | | 0.0663 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137112.0 ave 137112 max 137112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137112 Ave neighs/atom = 68.556000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.865845627023, Press = 7.49827170504927 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8053.4132 -8053.4132 -8127.484 -8127.484 286.66169 286.66169 23627.362 23627.362 -2243.4648 -2243.4648 14000 -8048.7494 -8048.7494 -8122.6864 -8122.6864 286.14385 286.14385 23610.175 23610.175 -617.68505 -617.68505 Loop time of 43.0274 on 1 procs for 1000 steps with 2000 atoms Performance: 2.008 ns/day, 11.952 hours/ns, 23.241 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.432 | 42.432 | 42.432 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13202 | 0.13202 | 0.13202 | 0.0 | 0.31 Output | 0.00015686 | 0.00015686 | 0.00015686 | 0.0 | 0.00 Modify | 0.39678 | 0.39678 | 0.39678 | 0.0 | 0.92 Other | | 0.0668 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136916.0 ave 136916 max 136916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136916 Ave neighs/atom = 68.458000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.665447140343, Press = 16.1567282155408 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8048.7494 -8048.7494 -8122.6864 -8122.6864 286.14385 286.14385 23610.175 23610.175 -617.68505 -617.68505 15000 -8050.9726 -8050.9726 -8126.1094 -8126.1094 290.78734 290.78734 23576.287 23576.287 2553.4301 2553.4301 Loop time of 42.1058 on 1 procs for 1000 steps with 2000 atoms Performance: 2.052 ns/day, 11.696 hours/ns, 23.750 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.524 | 41.524 | 41.524 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12891 | 0.12891 | 0.12891 | 0.0 | 0.31 Output | 0.00015375 | 0.00015375 | 0.00015375 | 0.0 | 0.00 Modify | 0.38652 | 0.38652 | 0.38652 | 0.0 | 0.92 Other | | 0.06613 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137068.0 ave 137068 max 137068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137068 Ave neighs/atom = 68.534000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.643831412647, Press = 10.8511247682128 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8050.9726 -8050.9726 -8126.1094 -8126.1094 290.78734 290.78734 23576.287 23576.287 2553.4301 2553.4301 16000 -8050.9968 -8050.9968 -8126.259 -8126.259 291.27231 291.27231 23580.519 23580.519 2298.8426 2298.8426 Loop time of 43.3741 on 1 procs for 1000 steps with 2000 atoms Performance: 1.992 ns/day, 12.048 hours/ns, 23.055 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.776 | 42.776 | 42.776 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13199 | 0.13199 | 0.13199 | 0.0 | 0.30 Output | 0.00015479 | 0.00015479 | 0.00015479 | 0.0 | 0.00 Modify | 0.39903 | 0.39903 | 0.39903 | 0.0 | 0.92 Other | | 0.06718 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137132.0 ave 137132 max 137132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137132 Ave neighs/atom = 68.566000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.738505154563, Press = 4.99083512603617 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8050.9968 -8050.9968 -8126.259 -8126.259 291.27231 291.27231 23580.519 23580.519 2298.8426 2298.8426 17000 -8048.6774 -8048.6774 -8124.4169 -8124.4169 293.11991 293.11991 23588.296 23588.296 1373.8782 1373.8782 Loop time of 42.3567 on 1 procs for 1000 steps with 2000 atoms Performance: 2.040 ns/day, 11.766 hours/ns, 23.609 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.783 | 41.783 | 41.783 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12823 | 0.12823 | 0.12823 | 0.0 | 0.30 Output | 0.00015372 | 0.00015372 | 0.00015372 | 0.0 | 0.00 Modify | 0.38083 | 0.38083 | 0.38083 | 0.0 | 0.90 Other | | 0.06495 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137019.0 ave 137019 max 137019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137019 Ave neighs/atom = 68.509500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.725917447322, Press = 1.18144126887624 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8048.6774 -8048.6774 -8124.4169 -8124.4169 293.11991 293.11991 23588.296 23588.296 1373.8782 1373.8782 18000 -8048.9013 -8048.9013 -8129.1717 -8129.1717 310.65468 310.65468 23605.478 23605.478 -164.06508 -164.06508 Loop time of 42.6711 on 1 procs for 1000 steps with 2000 atoms Performance: 2.025 ns/day, 11.853 hours/ns, 23.435 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.084 | 42.084 | 42.084 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12969 | 0.12969 | 0.12969 | 0.0 | 0.30 Output | 0.00023364 | 0.00023364 | 0.00023364 | 0.0 | 0.00 Modify | 0.39052 | 0.39052 | 0.39052 | 0.0 | 0.92 Other | | 0.06623 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137189.0 ave 137189 max 137189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137189 Ave neighs/atom = 68.594500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9196393145, Press = 0.193948518006469 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8048.9013 -8048.9013 -8129.1717 -8129.1717 310.65468 310.65468 23605.478 23605.478 -164.06508 -164.06508 19000 -8048.695 -8048.695 -8129.45 -8129.45 312.53006 312.53006 23620.795 23620.795 -1579.7392 -1579.7392 Loop time of 43.8775 on 1 procs for 1000 steps with 2000 atoms Performance: 2.027 ns/day, 11.842 hours/ns, 23.457 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.047 | 42.047 | 42.047 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12952 | 0.12952 | 0.12952 | 0.0 | 0.30 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.38989 | 0.38989 | 0.38989 | 0.0 | 0.91 Other | | 0.06513 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137125.0 ave 137125 max 137125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137125 Ave neighs/atom = 68.562500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.722249044532, Press = 4.36376479830348 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8029.2622 -8029.2622 -8113.8415 -8113.8415 327.33068 327.33068 23630.142 23630.142 -1654.002 -1654.002 20000 -8031.28 -8031.28 -8118.4512 -8118.4512 337.3615 337.3615 23597.882 23597.882 1196.3121 1196.3121 Loop time of 42.4959 on 1 procs for 1000 steps with 2000 atoms Performance: 2.033 ns/day, 11.804 hours/ns, 23.532 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.915 | 41.915 | 41.915 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1291 | 0.1291 | 0.1291 | 0.0 | 0.30 Output | 0.00019516 | 0.00019516 | 0.00019516 | 0.0 | 0.00 Modify | 0.38611 | 0.38611 | 0.38611 | 0.0 | 0.91 Other | | 0.06516 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415.00 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137298.0 ave 137298 max 137298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137298 Ave neighs/atom = 68.649000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.774597226072, Press = 1.41218882701356 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8031.28 -8031.28 -8118.4512 -8118.4512 337.3615 337.3615 23597.882 23597.882 1196.3121 1196.3121 21000 -8028.1915 -8028.1915 -8113.4611 -8113.4611 330.00228 330.00228 23634.281 23634.281 -2022.576 -2022.576 Loop time of 43.4826 on 1 procs for 1000 steps with 2000 atoms Performance: 1.987 ns/day, 12.078 hours/ns, 22.998 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.887 | 42.887 | 42.887 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13167 | 0.13167 | 0.13167 | 0.0 | 0.30 Output | 0.0002001 | 0.0002001 | 0.0002001 | 0.0 | 0.00 Modify | 0.39803 | 0.39803 | 0.39803 | 0.0 | 0.92 Other | | 0.06551 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426.00 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137224.0 ave 137224 max 137224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137224 Ave neighs/atom = 68.612000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.662878043937, Press = 5.14964138713649 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8028.1915 -8028.1915 -8113.4611 -8113.4611 330.00228 330.00228 23634.281 23634.281 -2022.576 -2022.576 22000 -8030.6254 -8030.6254 -8120.429 -8120.429 347.5494 347.5494 23571.494 23571.494 3853.1408 3853.1408 Loop time of 42.0477 on 1 procs for 1000 steps with 2000 atoms Performance: 2.055 ns/day, 11.680 hours/ns, 23.782 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.477 | 41.477 | 41.477 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12667 | 0.12667 | 0.12667 | 0.0 | 0.30 Output | 0.00020158 | 0.00020158 | 0.00020158 | 0.0 | 0.00 Modify | 0.37863 | 0.37863 | 0.37863 | 0.0 | 0.90 Other | | 0.06478 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426.00 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137405.0 ave 137405 max 137405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137405 Ave neighs/atom = 68.702500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.830151144848, Press = -3.05136086137975 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8030.6254 -8030.6254 -8120.429 -8120.429 347.5494 347.5494 23571.494 23571.494 3853.1408 3853.1408 23000 -8026.4515 -8026.4515 -8114.2459 -8114.2459 339.77338 339.77338 23629.675 23629.675 -1441.2491 -1441.2491 Loop time of 42.7541 on 1 procs for 1000 steps with 2000 atoms Performance: 2.021 ns/day, 11.876 hours/ns, 23.390 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.168 | 42.168 | 42.168 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13007 | 0.13007 | 0.13007 | 0.0 | 0.30 Output | 0.00015541 | 0.00015541 | 0.00015541 | 0.0 | 0.00 Modify | 0.39056 | 0.39056 | 0.39056 | 0.0 | 0.91 Other | | 0.06577 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137367.0 ave 137367 max 137367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137367 Ave neighs/atom = 68.683500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.050004262268, Press = 7.05589572792623 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8026.4515 -8026.4515 -8114.2459 -8114.2459 339.77338 339.77338 23629.675 23629.675 -1441.2491 -1441.2491 24000 -8028.182 -8028.182 -8110.4523 -8110.4523 318.39492 318.39492 23604.67 23604.67 711.72226 711.72226 Loop time of 43.1137 on 1 procs for 1000 steps with 2000 atoms Performance: 2.004 ns/day, 11.976 hours/ns, 23.194 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.52 | 42.52 | 42.52 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13037 | 0.13037 | 0.13037 | 0.0 | 0.30 Output | 0.00015441 | 0.00015441 | 0.00015441 | 0.0 | 0.00 Modify | 0.39704 | 0.39704 | 0.39704 | 0.0 | 0.92 Other | | 0.06575 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5408.00 ave 5408 max 5408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137355.0 ave 137355 max 137355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137355 Ave neighs/atom = 68.677500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.03378363617, Press = 0.237494007761178 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8028.182 -8028.182 -8110.4523 -8110.4523 318.39492 318.39492 23604.67 23604.67 711.72226 711.72226 25000 -8028.0445 -8028.0445 -8116.3457 -8116.3457 341.73445 341.73445 23616.815 23616.815 -285.05798 -285.05798 Loop time of 41.9081 on 1 procs for 1000 steps with 2000 atoms Performance: 2.062 ns/day, 11.641 hours/ns, 23.862 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.336 | 41.336 | 41.336 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12646 | 0.12646 | 0.12646 | 0.0 | 0.30 Output | 0.0001546 | 0.0001546 | 0.0001546 | 0.0 | 0.00 Modify | 0.3801 | 0.3801 | 0.3801 | 0.0 | 0.91 Other | | 0.06553 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137373.0 ave 137373 max 137373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137373 Ave neighs/atom = 68.686500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.990121322657, Press = 3.9566979860493 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8028.0445 -8028.0445 -8116.3457 -8116.3457 341.73445 341.73445 23616.815 23616.815 -285.05798 -285.05798 26000 -8031.9841 -8031.9841 -8116.2776 -8116.2776 326.22439 326.22439 23602.82 23602.82 685.12709 685.12709 Loop time of 43.1386 on 1 procs for 1000 steps with 2000 atoms Performance: 2.003 ns/day, 11.983 hours/ns, 23.181 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.54 | 42.54 | 42.54 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13174 | 0.13174 | 0.13174 | 0.0 | 0.31 Output | 0.00019889 | 0.00019889 | 0.00019889 | 0.0 | 0.00 Modify | 0.40004 | 0.40004 | 0.40004 | 0.0 | 0.93 Other | | 0.06618 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420.00 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137329.0 ave 137329 max 137329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137329 Ave neighs/atom = 68.664500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.880433515279, Press = 0.388447666835232 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8031.9841 -8031.9841 -8116.2776 -8116.2776 326.22439 326.22439 23602.82 23602.82 685.12709 685.12709 27000 -8029.884 -8029.884 -8115.9536 -8115.9536 333.09813 333.09813 23619.253 23619.253 -884.59545 -884.59545 Loop time of 42.0348 on 1 procs for 1000 steps with 2000 atoms Performance: 2.055 ns/day, 11.676 hours/ns, 23.790 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.462 | 41.462 | 41.462 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12792 | 0.12792 | 0.12792 | 0.0 | 0.30 Output | 0.00015533 | 0.00015533 | 0.00015533 | 0.0 | 0.00 Modify | 0.37896 | 0.37896 | 0.37896 | 0.0 | 0.90 Other | | 0.06575 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137298.0 ave 137298 max 137298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137298 Ave neighs/atom = 68.649000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.88632690232, Press = 5.07143512198765 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8029.884 -8029.884 -8115.9536 -8115.9536 333.09813 333.09813 23619.253 23619.253 -884.59545 -884.59545 28000 -8027.5655 -8027.5655 -8118.6137 -8118.6137 352.366 352.366 23618.017 23618.017 -247.87089 -247.87089 Loop time of 42.4911 on 1 procs for 1000 steps with 2000 atoms Performance: 2.033 ns/day, 11.803 hours/ns, 23.534 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.911 | 41.911 | 41.911 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12816 | 0.12816 | 0.12816 | 0.0 | 0.30 Output | 0.00015519 | 0.00015519 | 0.00015519 | 0.0 | 0.00 Modify | 0.3862 | 0.3862 | 0.3862 | 0.0 | 0.91 Other | | 0.06527 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424.00 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137398.0 ave 137398 max 137398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137398 Ave neighs/atom = 68.699000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.933846293734, Press = -2.26072511626196 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8027.5655 -8027.5655 -8118.6137 -8118.6137 352.366 352.366 23618.017 23618.017 -247.87089 -247.87089 29000 -8030.228 -8030.228 -8117.4433 -8117.4433 337.53239 337.53239 23598.099 23598.099 1400.1103 1400.1103 Loop time of 42.2877 on 1 procs for 1000 steps with 2000 atoms Performance: 2.043 ns/day, 11.747 hours/ns, 23.648 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.716 | 41.716 | 41.716 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12653 | 0.12653 | 0.12653 | 0.0 | 0.30 Output | 0.00015552 | 0.00015552 | 0.00015552 | 0.0 | 0.00 Modify | 0.37962 | 0.37962 | 0.37962 | 0.0 | 0.90 Other | | 0.06581 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137182.0 ave 137182 max 137182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137182 Ave neighs/atom = 68.591000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.032008120366, Press = 4.36453077359944 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8030.228 -8030.228 -8117.4433 -8117.4433 337.53239 337.53239 23598.099 23598.099 1400.1103 1400.1103 30000 -8025.286 -8025.286 -8115.6627 -8115.6627 349.76698 349.76698 23636.333 23636.333 -1965.0849 -1965.0849 Loop time of 42.7598 on 1 procs for 1000 steps with 2000 atoms Performance: 2.021 ns/day, 11.878 hours/ns, 23.386 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.177 | 42.177 | 42.177 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12994 | 0.12994 | 0.12994 | 0.0 | 0.30 Output | 0.000156 | 0.000156 | 0.000156 | 0.0 | 0.00 Modify | 0.38724 | 0.38724 | 0.38724 | 0.0 | 0.91 Other | | 0.06571 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137252.0 ave 137252 max 137252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137252 Ave neighs/atom = 68.626000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.183290493402, Press = 0.291109441040716 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8025.286 -8025.286 -8115.6627 -8115.6627 349.76698 349.76698 23636.333 23636.333 -1965.0849 -1965.0849 31000 -8030.7058 -8030.7058 -8116.9611 -8116.9611 333.81682 333.81682 23584.507 23584.507 2437.4844 2437.4844 Loop time of 42.5795 on 1 procs for 1000 steps with 2000 atoms Performance: 2.029 ns/day, 11.828 hours/ns, 23.485 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.997 | 41.997 | 41.997 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1286 | 0.1286 | 0.1286 | 0.0 | 0.30 Output | 0.00020156 | 0.00020156 | 0.00020156 | 0.0 | 0.00 Modify | 0.38724 | 0.38724 | 0.38724 | 0.0 | 0.91 Other | | 0.06615 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410.00 ave 5410 max 5410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137283.0 ave 137283 max 137283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137283 Ave neighs/atom = 68.641500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.299671212267, Press = 1.4787251686661 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8030.7058 -8030.7058 -8116.9611 -8116.9611 333.81682 333.81682 23584.507 23584.507 2437.4844 2437.4844 32000 -8027.2581 -8027.2581 -8113.1787 -8113.1787 332.52165 332.52165 23666.703 23666.703 -4806.052 -4806.052 Loop time of 42.8161 on 1 procs for 1000 steps with 2000 atoms Performance: 2.018 ns/day, 11.893 hours/ns, 23.356 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.229 | 42.229 | 42.229 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13034 | 0.13034 | 0.13034 | 0.0 | 0.30 Output | 0.00015585 | 0.00015585 | 0.00015585 | 0.0 | 0.00 Modify | 0.39089 | 0.39089 | 0.39089 | 0.0 | 0.91 Other | | 0.06552 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137450.0 ave 137450 max 137450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137450 Ave neighs/atom = 68.725000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.417751892663, Press = 3.48560546861545 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8027.2581 -8027.2581 -8113.1787 -8113.1787 332.52165 332.52165 23666.703 23666.703 -4806.052 -4806.052 33000 -8029.8315 -8029.8315 -8114.4916 -8114.4916 327.64332 327.64332 23584.199 23584.199 2522.0834 2522.0834 Loop time of 42.4929 on 1 procs for 1000 steps with 2000 atoms Performance: 2.033 ns/day, 11.804 hours/ns, 23.533 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.913 | 41.913 | 41.913 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12866 | 0.12866 | 0.12866 | 0.0 | 0.30 Output | 0.00015346 | 0.00015346 | 0.00015346 | 0.0 | 0.00 Modify | 0.38582 | 0.38582 | 0.38582 | 0.0 | 0.91 Other | | 0.06486 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416.00 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137197.0 ave 137197 max 137197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137197 Ave neighs/atom = 68.598500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.435690708699, Press = -0.876433756787116 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8029.8315 -8029.8315 -8114.4916 -8114.4916 327.64332 327.64332 23584.199 23584.199 2522.0834 2522.0834 34000 -8032.1472 -8032.1472 -8119.443 -8119.443 337.84366 337.84366 23620.54 23620.54 -631.63007 -631.63007 Loop time of 42.6357 on 1 procs for 1000 steps with 2000 atoms Performance: 2.026 ns/day, 11.843 hours/ns, 23.455 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.051 | 42.051 | 42.051 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12944 | 0.12944 | 0.12944 | 0.0 | 0.30 Output | 0.00015336 | 0.00015336 | 0.00015336 | 0.0 | 0.00 Modify | 0.38997 | 0.38997 | 0.38997 | 0.0 | 0.91 Other | | 0.06531 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137443.0 ave 137443 max 137443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137443 Ave neighs/atom = 68.721500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.444134351865, Press = 3.58051239034404 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8032.1472 -8032.1472 -8119.443 -8119.443 337.84366 337.84366 23620.54 23620.54 -631.63007 -631.63007 35000 -8028.9119 -8028.9119 -8115.3809 -8115.3809 334.64414 334.64414 23605.268 23605.268 527.74592 527.74592 Loop time of 42.3182 on 1 procs for 1000 steps with 2000 atoms Performance: 2.042 ns/day, 11.755 hours/ns, 23.631 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.745 | 41.745 | 41.745 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12826 | 0.12826 | 0.12826 | 0.0 | 0.30 Output | 0.00015172 | 0.00015172 | 0.00015172 | 0.0 | 0.00 Modify | 0.37993 | 0.37993 | 0.37993 | 0.0 | 0.90 Other | | 0.06529 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434.00 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137137.0 ave 137137 max 137137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137137 Ave neighs/atom = 68.568500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.370858836662, Press = -0.303681329091328 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8028.9119 -8028.9119 -8115.3809 -8115.3809 334.64414 334.64414 23605.268 23605.268 527.74592 527.74592 36000 -8034.0156 -8034.0156 -8117.6801 -8117.6801 323.79036 323.79036 23617.458 23617.458 -633.12207 -633.12207 Loop time of 43.0244 on 1 procs for 1000 steps with 2000 atoms Performance: 2.008 ns/day, 11.951 hours/ns, 23.243 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.433 | 42.433 | 42.433 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13072 | 0.13072 | 0.13072 | 0.0 | 0.30 Output | 0.00018982 | 0.00018982 | 0.00018982 | 0.0 | 0.00 Modify | 0.39403 | 0.39403 | 0.39403 | 0.0 | 0.92 Other | | 0.06641 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137339.0 ave 137339 max 137339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137339 Ave neighs/atom = 68.669500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.330309197272, Press = 3.96789300414305 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8034.0156 -8034.0156 -8117.6801 -8117.6801 323.79036 323.79036 23617.458 23617.458 -633.12207 -633.12207 37000 -8027.6308 -8027.6308 -8112.8005 -8112.8005 329.61545 329.61545 23615.748 23615.748 -61.818188 -61.818188 Loop time of 43.4599 on 1 procs for 1000 steps with 2000 atoms Performance: 1.988 ns/day, 12.072 hours/ns, 23.010 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.856 | 42.856 | 42.856 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13289 | 0.13289 | 0.13289 | 0.0 | 0.31 Output | 0.00015319 | 0.00015319 | 0.00015319 | 0.0 | 0.00 Modify | 0.40449 | 0.40449 | 0.40449 | 0.0 | 0.93 Other | | 0.06643 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137190.0 ave 137190 max 137190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137190 Ave neighs/atom = 68.595000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.300512403164, Press = -0.88382770252143 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8027.6308 -8027.6308 -8112.8005 -8112.8005 329.61545 329.61545 23615.748 23615.748 -61.818188 -61.818188 38000 -8025.8006 -8025.8006 -8113.9553 -8113.9553 341.16795 341.16795 23607.586 23607.586 697.503 697.503 Loop time of 41.7405 on 1 procs for 1000 steps with 2000 atoms Performance: 2.070 ns/day, 11.595 hours/ns, 23.958 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.172 | 41.172 | 41.172 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12599 | 0.12599 | 0.12599 | 0.0 | 0.30 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.37741 | 0.37741 | 0.37741 | 0.0 | 0.90 Other | | 0.0648 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425.00 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137332.0 ave 137332 max 137332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137332 Ave neighs/atom = 68.666000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.330133255469, Press = 3.47972911065334 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8025.8006 -8025.8006 -8113.9553 -8113.9553 341.16795 341.16795 23607.586 23607.586 697.503 697.503 39000 -8032.5067 -8032.5067 -8114.1913 -8114.1913 316.12771 316.12771 23625.001 23625.001 -1205.103 -1205.103 Loop time of 42.6082 on 1 procs for 1000 steps with 2000 atoms Performance: 2.028 ns/day, 11.836 hours/ns, 23.470 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.027 | 42.027 | 42.027 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12887 | 0.12887 | 0.12887 | 0.0 | 0.30 Output | 0.00016949 | 0.00016949 | 0.00016949 | 0.0 | 0.00 Modify | 0.38725 | 0.38725 | 0.38725 | 0.0 | 0.91 Other | | 0.06479 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416.00 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137416.0 ave 137416 max 137416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137416 Ave neighs/atom = 68.708000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.397955451177, Press = -0.106878056403146 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8032.5067 -8032.5067 -8114.1913 -8114.1913 316.12771 316.12771 23625.001 23625.001 -1205.103 -1205.103 40000 -8027.8953 -8027.8953 -8114.2859 -8114.2859 334.34066 334.34066 23590.03 23590.03 2035.4926 2035.4926 Loop time of 42.1418 on 1 procs for 1000 steps with 2000 atoms Performance: 2.050 ns/day, 11.706 hours/ns, 23.729 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.565 | 41.565 | 41.565 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12824 | 0.12824 | 0.12824 | 0.0 | 0.30 Output | 0.00015435 | 0.00015435 | 0.00015435 | 0.0 | 0.00 Modify | 0.38352 | 0.38352 | 0.38352 | 0.0 | 0.91 Other | | 0.06478 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434.00 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137294.0 ave 137294 max 137294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137294 Ave neighs/atom = 68.647000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.436392267157, Press = 2.80322314132432 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8027.8953 -8027.8953 -8114.2859 -8114.2859 334.34066 334.34066 23590.03 23590.03 2035.4926 2035.4926 41000 -8029.3982 -8029.3982 -8116.0108 -8116.0108 335.19988 335.19988 23658.858 23658.858 -4044.3014 -4044.3014 Loop time of 42.9113 on 1 procs for 1000 steps with 2000 atoms Performance: 2.013 ns/day, 11.920 hours/ns, 23.304 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.322 | 42.322 | 42.322 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12987 | 0.12987 | 0.12987 | 0.0 | 0.30 Output | 0.0001551 | 0.0001551 | 0.0001551 | 0.0 | 0.00 Modify | 0.39281 | 0.39281 | 0.39281 | 0.0 | 0.92 Other | | 0.0661 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137405.0 ave 137405 max 137405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137405 Ave neighs/atom = 68.702500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.501572866448, Press = 0.57332158273808 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8029.3982 -8029.3982 -8116.0108 -8116.0108 335.19988 335.19988 23658.858 23658.858 -4044.3014 -4044.3014 42000 -8032.5847 -8032.5847 -8118.2401 -8118.2401 331.49516 331.49516 23561.264 23561.264 4504.3838 4504.3838 Loop time of 41.4601 on 1 procs for 1000 steps with 2000 atoms Performance: 2.084 ns/day, 11.517 hours/ns, 24.120 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.895 | 40.895 | 40.895 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12631 | 0.12631 | 0.12631 | 0.0 | 0.30 Output | 0.00018836 | 0.00018836 | 0.00018836 | 0.0 | 0.00 Modify | 0.37427 | 0.37427 | 0.37427 | 0.0 | 0.90 Other | | 0.06473 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137147.0 ave 137147 max 137147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137147 Ave neighs/atom = 68.573500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.530985394095, Press = 0.975737261987738 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8032.5847 -8032.5847 -8118.2401 -8118.2401 331.49516 331.49516 23561.264 23561.264 4504.3838 4504.3838 43000 -8028.3891 -8028.3891 -8116.8796 -8116.8796 342.46758 342.46758 23626.177 23626.177 -1078.2312 -1078.2312 Loop time of 41.1608 on 1 procs for 1000 steps with 2000 atoms Performance: 2.099 ns/day, 11.434 hours/ns, 24.295 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.601 | 40.601 | 40.601 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12506 | 0.12506 | 0.12506 | 0.0 | 0.30 Output | 0.00014822 | 0.00014822 | 0.00014822 | 0.0 | 0.00 Modify | 0.36925 | 0.36925 | 0.36925 | 0.0 | 0.90 Other | | 0.06491 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137408.0 ave 137408 max 137408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137408 Ave neighs/atom = 68.704000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.475290739654, Press = 2.1165074939172 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8028.3891 -8028.3891 -8116.8796 -8116.8796 342.46758 342.46758 23626.177 23626.177 -1078.2312 -1078.2312 44000 -8033.5646 -8033.5646 -8118.2417 -8118.2417 327.70933 327.70933 23603.608 23603.608 494.08463 494.08463 Loop time of 41.2362 on 1 procs for 1000 steps with 2000 atoms Performance: 2.095 ns/day, 11.454 hours/ns, 24.251 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.672 | 40.672 | 40.672 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12519 | 0.12519 | 0.12519 | 0.0 | 0.30 Output | 0.00019032 | 0.00019032 | 0.00019032 | 0.0 | 0.00 Modify | 0.37235 | 0.37235 | 0.37235 | 0.0 | 0.90 Other | | 0.06596 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433.00 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137190.0 ave 137190 max 137190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137190 Ave neighs/atom = 68.595000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.470346425053, Press = 0.204389988303736 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8033.5646 -8033.5646 -8118.2417 -8118.2417 327.70933 327.70933 23603.608 23603.608 494.08463 494.08463 45000 -8027.4078 -8027.4078 -8116.4049 -8116.4049 344.42794 344.42794 23615.992 23615.992 -299.90307 -299.90307 Loop time of 43.0192 on 1 procs for 1000 steps with 2000 atoms Performance: 2.008 ns/day, 11.950 hours/ns, 23.245 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.427 | 42.427 | 42.427 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13083 | 0.13083 | 0.13083 | 0.0 | 0.30 Output | 0.00016725 | 0.00016725 | 0.00016725 | 0.0 | 0.00 Modify | 0.3942 | 0.3942 | 0.3942 | 0.0 | 0.92 Other | | 0.06669 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137291.0 ave 137291 max 137291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137291 Ave neighs/atom = 68.645500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.43610085976, Press = 3.04189211076429 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8027.4078 -8027.4078 -8116.4049 -8116.4049 344.42794 344.42794 23615.992 23615.992 -299.90307 -299.90307 46000 -8030.447 -8030.447 -8111.8408 -8111.8408 315.00264 315.00264 23624.191 23624.191 -987.7325 -987.7325 Loop time of 42.0249 on 1 procs for 1000 steps with 2000 atoms Performance: 2.056 ns/day, 11.674 hours/ns, 23.795 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.45 | 41.45 | 41.45 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12815 | 0.12815 | 0.12815 | 0.0 | 0.30 Output | 0.00015427 | 0.00015427 | 0.00015427 | 0.0 | 0.00 Modify | 0.38155 | 0.38155 | 0.38155 | 0.0 | 0.91 Other | | 0.06543 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433.00 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137296.0 ave 137296 max 137296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137296 Ave neighs/atom = 68.648000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.464111648818, Press = -1.02313317222075 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8030.447 -8030.447 -8111.8408 -8111.8408 315.00264 315.00264 23624.191 23624.191 -987.7325 -987.7325 47000 -8029.5845 -8029.5845 -8115.5941 -8115.5941 332.86603 332.86603 23594.807 23594.807 1743.5928 1743.5928 Loop time of 41.8963 on 1 procs for 1000 steps with 2000 atoms Performance: 2.062 ns/day, 11.638 hours/ns, 23.868 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.326 | 41.326 | 41.326 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12681 | 0.12681 | 0.12681 | 0.0 | 0.30 Output | 0.0001558 | 0.0001558 | 0.0001558 | 0.0 | 0.00 Modify | 0.37801 | 0.37801 | 0.37801 | 0.0 | 0.90 Other | | 0.06489 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422.00 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137378.0 ave 137378 max 137378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137378 Ave neighs/atom = 68.689000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.499449305883, Press = 3.39273546411216 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8029.5845 -8029.5845 -8115.5941 -8115.5941 332.86603 332.86603 23594.807 23594.807 1743.5928 1743.5928 48000 -8029.964 -8029.964 -8116.1091 -8116.1091 333.39045 333.39045 23629.281 23629.281 -1395.2098 -1395.2098 Loop time of 41.6758 on 1 procs for 1000 steps with 2000 atoms Performance: 2.073 ns/day, 11.577 hours/ns, 23.995 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.106 | 41.106 | 41.106 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1275 | 0.1275 | 0.1275 | 0.0 | 0.31 Output | 0.00020469 | 0.00020469 | 0.00020469 | 0.0 | 0.00 Modify | 0.37621 | 0.37621 | 0.37621 | 0.0 | 0.90 Other | | 0.06567 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137311.0 ave 137311 max 137311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137311 Ave neighs/atom = 68.655500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.552547588286, Press = 0.146206875362379 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8029.964 -8029.964 -8116.1091 -8116.1091 333.39045 333.39045 23629.281 23629.281 -1395.2098 -1395.2098 49000 -8025.5239 -8025.5239 -8112.7378 -8112.7378 337.52684 337.52684 23607.762 23607.762 646.73291 646.73291 Loop time of 42.327 on 1 procs for 1000 steps with 2000 atoms Performance: 2.041 ns/day, 11.758 hours/ns, 23.626 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.748 | 41.748 | 41.748 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12842 | 0.12842 | 0.12842 | 0.0 | 0.30 Output | 0.00015453 | 0.00015453 | 0.00015453 | 0.0 | 0.00 Modify | 0.38438 | 0.38438 | 0.38438 | 0.0 | 0.91 Other | | 0.06584 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137192.0 ave 137192 max 137192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137192 Ave neighs/atom = 68.596000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.580524877523, Press = 1.59736253256826 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8025.5239 -8025.5239 -8112.7378 -8112.7378 337.52684 337.52684 23607.762 23607.762 646.73291 646.73291 50000 -8031.0054 -8031.0054 -8116.501 -8116.501 330.87686 330.87686 23617.223 23617.223 -424.67077 -424.67077 Loop time of 43.1774 on 1 procs for 1000 steps with 2000 atoms Performance: 2.001 ns/day, 11.994 hours/ns, 23.160 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.583 | 42.583 | 42.583 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13087 | 0.13087 | 0.13087 | 0.0 | 0.30 Output | 0.00019081 | 0.00019081 | 0.00019081 | 0.0 | 0.00 Modify | 0.3981 | 0.3981 | 0.3981 | 0.0 | 0.92 Other | | 0.06529 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429.00 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137328.0 ave 137328 max 137328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137328 Ave neighs/atom = 68.664000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.647190218808, Press = 0.933687357530984 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8031.0054 -8031.0054 -8116.501 -8116.501 330.87686 330.87686 23617.223 23617.223 -424.67077 -424.67077 51000 -8028.2817 -8028.2817 -8114.8752 -8114.8752 335.12589 335.12589 23613.69 23613.69 -64.951488 -64.951488 Loop time of 41.1772 on 1 procs for 1000 steps with 2000 atoms Performance: 2.098 ns/day, 11.438 hours/ns, 24.285 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.62 | 40.62 | 40.62 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12402 | 0.12402 | 0.12402 | 0.0 | 0.30 Output | 0.00018921 | 0.00018921 | 0.00018921 | 0.0 | 0.00 Modify | 0.36754 | 0.36754 | 0.36754 | 0.0 | 0.89 Other | | 0.06555 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429.00 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137209.0 ave 137209 max 137209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137209 Ave neighs/atom = 68.604500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.648518359333, Press = 1.24589266717216 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8028.2817 -8028.2817 -8114.8752 -8114.8752 335.12589 335.12589 23613.69 23613.69 -64.951488 -64.951488 52000 -8030.9937 -8030.9937 -8117.2525 -8117.2525 333.83051 333.83051 23606.105 23606.105 563.63552 563.63552 Loop time of 41.2002 on 1 procs for 1000 steps with 2000 atoms Performance: 2.097 ns/day, 11.445 hours/ns, 24.272 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.642 | 40.642 | 40.642 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12478 | 0.12478 | 0.12478 | 0.0 | 0.30 Output | 0.00015093 | 0.00015093 | 0.00015093 | 0.0 | 0.00 Modify | 0.36876 | 0.36876 | 0.36876 | 0.0 | 0.90 Other | | 0.06481 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427.00 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137297.0 ave 137297 max 137297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137297 Ave neighs/atom = 68.648500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.587462499324, Press = 0.798727573550609 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8030.9937 -8030.9937 -8117.2525 -8117.2525 333.83051 333.83051 23606.105 23606.105 563.63552 563.63552 53000 -8029.675 -8029.675 -8117.4114 -8117.4114 339.5487 339.5487 23626.987 23626.987 -1375.357 -1375.357 Loop time of 41.7238 on 1 procs for 1000 steps with 2000 atoms Performance: 2.071 ns/day, 11.590 hours/ns, 23.967 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.155 | 41.155 | 41.155 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1266 | 0.1266 | 0.1266 | 0.0 | 0.30 Output | 0.00015269 | 0.00015269 | 0.00015269 | 0.0 | 0.00 Modify | 0.37726 | 0.37726 | 0.37726 | 0.0 | 0.90 Other | | 0.06454 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424.00 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137337.0 ave 137337 max 137337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137337 Ave neighs/atom = 68.668500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.595517455474, Press = 1.34380636331267 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8029.675 -8029.675 -8117.4114 -8117.4114 339.5487 339.5487 23626.987 23626.987 -1375.357 -1375.357 54000 -8024.1985 -8024.1985 -8112.3089 -8112.3089 340.99637 340.99637 23589.663 23589.663 2308.7469 2308.7469 Loop time of 40.6994 on 1 procs for 1000 steps with 2000 atoms Performance: 2.123 ns/day, 11.305 hours/ns, 24.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.146 | 40.146 | 40.146 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12347 | 0.12347 | 0.12347 | 0.0 | 0.30 Output | 0.00018823 | 0.00018823 | 0.00018823 | 0.0 | 0.00 Modify | 0.36461 | 0.36461 | 0.36461 | 0.0 | 0.90 Other | | 0.06526 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429.00 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137273.0 ave 137273 max 137273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137273 Ave neighs/atom = 68.636500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.618160666193, Press = 0.0909890526316432 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8024.1985 -8024.1985 -8112.3089 -8112.3089 340.99637 340.99637 23589.663 23589.663 2308.7469 2308.7469 55000 -8031.0763 -8031.0763 -8115.3676 -8115.3676 326.21619 326.21619 23637.502 23637.502 -2293.8739 -2293.8739 Loop time of 42.7951 on 1 procs for 1000 steps with 2000 atoms Performance: 2.019 ns/day, 11.888 hours/ns, 23.367 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.21 | 42.21 | 42.21 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12986 | 0.12986 | 0.12986 | 0.0 | 0.30 Output | 0.00015518 | 0.00015518 | 0.00015518 | 0.0 | 0.00 Modify | 0.38944 | 0.38944 | 0.38944 | 0.0 | 0.91 Other | | 0.06541 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137362.0 ave 137362 max 137362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137362 Ave neighs/atom = 68.681000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.679957997816, Press = 2.41182641523996 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8031.0763 -8031.0763 -8115.3676 -8115.3676 326.21619 326.21619 23637.502 23637.502 -2293.8739 -2293.8739 56000 -8025.5311 -8025.5311 -8113.3984 -8113.3984 340.05551 340.05551 23603.038 23603.038 1128.768 1128.768 Loop time of 42.0995 on 1 procs for 1000 steps with 2000 atoms Performance: 2.052 ns/day, 11.694 hours/ns, 23.753 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.528 | 41.528 | 41.528 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12707 | 0.12707 | 0.12707 | 0.0 | 0.30 Output | 0.00019475 | 0.00019475 | 0.00019475 | 0.0 | 0.00 Modify | 0.37874 | 0.37874 | 0.37874 | 0.0 | 0.90 Other | | 0.06528 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422.00 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137265.0 ave 137265 max 137265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137265 Ave neighs/atom = 68.632500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.735319289957, Press = -0.467912075914243 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8025.5311 -8025.5311 -8113.3984 -8113.3984 340.05551 340.05551 23603.038 23603.038 1128.768 1128.768 57000 -8031.2434 -8031.2434 -8114.7018 -8114.7018 322.99278 322.99278 23612.416 23612.416 -30.363074 -30.363074 Loop time of 42.5992 on 1 procs for 1000 steps with 2000 atoms Performance: 2.028 ns/day, 11.833 hours/ns, 23.475 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.014 | 42.014 | 42.014 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1297 | 0.1297 | 0.1297 | 0.0 | 0.30 Output | 0.00015585 | 0.00015585 | 0.00015585 | 0.0 | 0.00 Modify | 0.38938 | 0.38938 | 0.38938 | 0.0 | 0.91 Other | | 0.06631 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137369.0 ave 137369 max 137369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137369 Ave neighs/atom = 68.684500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.756543219208, Press = 1.53325098833813 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8031.2434 -8031.2434 -8114.7018 -8114.7018 322.99278 322.99278 23612.416 23612.416 -30.363074 -30.363074 58000 -8027.1806 -8027.1806 -8113.5491 -8113.5491 334.25505 334.25505 23617.077 23617.077 -232.82303 -232.82303 Loop time of 41.9779 on 1 procs for 1000 steps with 2000 atoms Performance: 2.058 ns/day, 11.661 hours/ns, 23.822 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.405 | 41.405 | 41.405 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12756 | 0.12756 | 0.12756 | 0.0 | 0.30 Output | 0.00015415 | 0.00015415 | 0.00015415 | 0.0 | 0.00 Modify | 0.37968 | 0.37968 | 0.37968 | 0.0 | 0.90 Other | | 0.06589 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425.00 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137273.0 ave 137273 max 137273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137273 Ave neighs/atom = 68.636500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.780971605546, Press = 0.734697230240424 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8027.1806 -8027.1806 -8113.5491 -8113.5491 334.25505 334.25505 23617.077 23617.077 -232.82303 -232.82303 59000 -8030.5239 -8030.5239 -8115.9528 -8115.9528 330.61834 330.61834 23607.161 23607.161 482.86983 482.86983 Loop time of 41.4811 on 1 procs for 1000 steps with 2000 atoms Performance: 2.083 ns/day, 11.523 hours/ns, 24.107 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.913 | 40.913 | 40.913 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12694 | 0.12694 | 0.12694 | 0.0 | 0.31 Output | 0.000155 | 0.000155 | 0.000155 | 0.0 | 0.00 Modify | 0.37528 | 0.37528 | 0.37528 | 0.0 | 0.90 Other | | 0.06558 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137293.0 ave 137293 max 137293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137293 Ave neighs/atom = 68.646500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.735830206295, Press = 0.588376432742951 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8030.5239 -8030.5239 -8115.9528 -8115.9528 330.61834 330.61834 23607.161 23607.161 482.86983 482.86983 60000 -8031.0515 -8031.0515 -8118.6691 -8118.6691 339.08912 339.08912 23621.471 23621.471 -804.13538 -804.13538 Loop time of 41.279 on 1 procs for 1000 steps with 2000 atoms Performance: 2.093 ns/day, 11.466 hours/ns, 24.225 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.715 | 40.715 | 40.715 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12516 | 0.12516 | 0.12516 | 0.0 | 0.30 Output | 0.00019376 | 0.00019376 | 0.00019376 | 0.0 | 0.00 Modify | 0.37291 | 0.37291 | 0.37291 | 0.0 | 0.90 Other | | 0.06552 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137251.0 ave 137251 max 137251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137251 Ave neighs/atom = 68.625500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.72315258819, Press = 1.46177807571577 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8031.0515 -8031.0515 -8118.6691 -8118.6691 339.08912 339.08912 23621.471 23621.471 -804.13538 -804.13538 61000 -8027.5747 -8027.5747 -8114.7216 -8114.7216 337.26767 337.26767 23605.399 23605.399 612.77702 612.77702 Loop time of 41.6331 on 1 procs for 1000 steps with 2000 atoms Performance: 2.075 ns/day, 11.565 hours/ns, 24.019 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.063 | 41.063 | 41.063 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12747 | 0.12747 | 0.12747 | 0.0 | 0.31 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.37605 | 0.37605 | 0.37605 | 0.0 | 0.90 Other | | 0.06595 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137159.0 ave 137159 max 137159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137159 Ave neighs/atom = 68.579500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.710521050873, Press = -1.02496401189933 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8027.5747 -8027.5747 -8114.7216 -8114.7216 337.26767 337.26767 23605.399 23605.399 612.77702 612.77702 62000 -8029.9123 -8029.9123 -8116.0822 -8116.0822 333.48644 333.48644 23608.513 23608.513 339.8004 339.8004 Loop time of 40.9915 on 1 procs for 1000 steps with 2000 atoms Performance: 2.108 ns/day, 11.387 hours/ns, 24.395 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.435 | 40.435 | 40.435 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12403 | 0.12403 | 0.12403 | 0.0 | 0.30 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.367 | 0.367 | 0.367 | 0.0 | 0.90 Other | | 0.06579 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429.00 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137344.0 ave 137344 max 137344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137344 Ave neighs/atom = 68.672000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757061418844, Press = 2.36506251340154 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8029.9123 -8029.9123 -8116.0822 -8116.0822 333.48644 333.48644 23608.513 23608.513 339.8004 339.8004 63000 -8029.7819 -8029.7819 -8117.0879 -8117.0879 337.88319 337.88319 23624.129 23624.129 -1154.0694 -1154.0694 Loop time of 41.3686 on 1 procs for 1000 steps with 2000 atoms Performance: 2.089 ns/day, 11.491 hours/ns, 24.173 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.806 | 40.806 | 40.806 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1253 | 0.1253 | 0.1253 | 0.0 | 0.30 Output | 0.00015194 | 0.00015194 | 0.00015194 | 0.0 | 0.00 Modify | 0.37237 | 0.37237 | 0.37237 | 0.0 | 0.90 Other | | 0.06487 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137273.0 ave 137273 max 137273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137273 Ave neighs/atom = 68.636500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.72649107411, Press = -0.190306832228836 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8029.7819 -8029.7819 -8117.0879 -8117.0879 337.88319 337.88319 23624.129 23624.129 -1154.0694 -1154.0694 64000 -8033.4402 -8033.4402 -8116.8777 -8116.8777 322.91148 322.91148 23601.443 23601.443 947.63867 947.63867 Loop time of 41.1473 on 1 procs for 1000 steps with 2000 atoms Performance: 2.100 ns/day, 11.430 hours/ns, 24.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.589 | 40.589 | 40.589 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12495 | 0.12495 | 0.12495 | 0.0 | 0.30 Output | 0.00015093 | 0.00015093 | 0.00015093 | 0.0 | 0.00 Modify | 0.3685 | 0.3685 | 0.3685 | 0.0 | 0.90 Other | | 0.06507 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428.00 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137196.0 ave 137196 max 137196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137196 Ave neighs/atom = 68.598000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.713079015144, Press = 1.24471722623032 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8033.4402 -8033.4402 -8116.8777 -8116.8777 322.91148 322.91148 23601.443 23601.443 947.63867 947.63867 65000 -8029.432 -8029.432 -8114.1739 -8114.1739 327.96004 327.96004 23619.965 23619.965 -794.28899 -794.28899 Loop time of 41.2736 on 1 procs for 1000 steps with 2000 atoms Performance: 2.093 ns/day, 11.465 hours/ns, 24.229 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.711 | 40.711 | 40.711 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12518 | 0.12518 | 0.12518 | 0.0 | 0.30 Output | 0.00018887 | 0.00018887 | 0.00018887 | 0.0 | 0.00 Modify | 0.37148 | 0.37148 | 0.37148 | 0.0 | 0.90 Other | | 0.06546 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137240.0 ave 137240 max 137240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137240 Ave neighs/atom = 68.620000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.676829130546, Press = 0.43086808126377 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8029.432 -8029.432 -8114.1739 -8114.1739 327.96004 327.96004 23619.965 23619.965 -794.28899 -794.28899 66000 -8030.8417 -8030.8417 -8118.2525 -8118.2525 338.28888 338.28888 23608.981 23608.981 287.81526 287.81526 Loop time of 40.8913 on 1 procs for 1000 steps with 2000 atoms Performance: 2.113 ns/day, 11.359 hours/ns, 24.455 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.333 | 40.333 | 40.333 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12414 | 0.12414 | 0.12414 | 0.0 | 0.30 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.36839 | 0.36839 | 0.36839 | 0.0 | 0.90 Other | | 0.06566 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427.00 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137280.0 ave 137280 max 137280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137280 Ave neighs/atom = 68.640000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.676756964646, Press = 0.602937869050152 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8030.8417 -8030.8417 -8118.2525 -8118.2525 338.28888 338.28888 23608.981 23608.981 287.81526 287.81526 67000 -8031.9312 -8031.9312 -8117.6857 -8117.6857 331.8786 331.8786 23612.802 23612.802 -47.460922 -47.460922 Loop time of 41.5988 on 1 procs for 1000 steps with 2000 atoms Performance: 2.077 ns/day, 11.555 hours/ns, 24.039 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.027 | 41.027 | 41.027 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12738 | 0.12738 | 0.12738 | 0.0 | 0.31 Output | 0.00015671 | 0.00015671 | 0.00015671 | 0.0 | 0.00 Modify | 0.37824 | 0.37824 | 0.37824 | 0.0 | 0.91 Other | | 0.06646 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137246.0 ave 137246 max 137246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137246 Ave neighs/atom = 68.623000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.666308854159, Press = 0.756640560219701 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8031.9312 -8031.9312 -8117.6857 -8117.6857 331.8786 331.8786 23612.802 23612.802 -47.460922 -47.460922 68000 -8024.4529 -8024.4529 -8112.9744 -8112.9744 342.58737 342.58737 23617.036 23617.036 -144.17201 -144.17201 Loop time of 41.1899 on 1 procs for 1000 steps with 2000 atoms Performance: 2.098 ns/day, 11.442 hours/ns, 24.278 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.629 | 40.629 | 40.629 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12576 | 0.12576 | 0.12576 | 0.0 | 0.31 Output | 0.00015405 | 0.00015405 | 0.00015405 | 0.0 | 0.00 Modify | 0.36971 | 0.36971 | 0.36971 | 0.0 | 0.90 Other | | 0.06545 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137229.0 ave 137229 max 137229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137229 Ave neighs/atom = 68.614500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.712806354752, Press = 0.422123528915853 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8024.4529 -8024.4529 -8112.9744 -8112.9744 342.58737 342.58737 23617.036 23617.036 -144.17201 -144.17201 69000 -8029.4368 -8029.4368 -8115.3279 -8115.3279 332.40768 332.40768 23605.148 23605.148 753.03273 753.03273 Loop time of 41.5402 on 1 procs for 1000 steps with 2000 atoms Performance: 2.080 ns/day, 11.539 hours/ns, 24.073 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.973 | 40.973 | 40.973 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12647 | 0.12647 | 0.12647 | 0.0 | 0.30 Output | 0.00015514 | 0.00015514 | 0.00015514 | 0.0 | 0.00 Modify | 0.37476 | 0.37476 | 0.37476 | 0.0 | 0.90 Other | | 0.06547 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429.00 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326.0 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 68.663000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.737752576906, Press = 0.912884516026527 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8029.4368 -8029.4368 -8115.3279 -8115.3279 332.40768 332.40768 23605.148 23605.148 753.03273 753.03273 70000 -8034.8291 -8034.8291 -8118.0739 -8118.0739 322.16614 322.16614 23630.619 23630.619 -1906.0176 -1906.0176 Loop time of 41.5249 on 1 procs for 1000 steps with 2000 atoms Performance: 2.081 ns/day, 11.535 hours/ns, 24.082 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.956 | 40.956 | 40.956 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12607 | 0.12607 | 0.12607 | 0.0 | 0.30 Output | 0.00018909 | 0.00018909 | 0.00018909 | 0.0 | 0.00 Modify | 0.37683 | 0.37683 | 0.37683 | 0.0 | 0.91 Other | | 0.06538 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428.00 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137294.0 ave 137294 max 137294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137294 Ave neighs/atom = 68.647000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.748949620379, Press = -0.0628202493325525 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8034.8291 -8034.8291 -8118.0739 -8118.0739 322.16614 322.16614 23630.619 23630.619 -1906.0176 -1906.0176 71000 -8028.9207 -8028.9207 -8115.1207 -8115.1207 333.60296 333.60296 23578.732 23578.732 3224.4269 3224.4269 Loop time of 41.325 on 1 procs for 1000 steps with 2000 atoms Performance: 2.091 ns/day, 11.479 hours/ns, 24.198 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.765 | 40.765 | 40.765 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1244 | 0.1244 | 0.1244 | 0.0 | 0.30 Output | 0.00015372 | 0.00015372 | 0.00015372 | 0.0 | 0.00 Modify | 0.36966 | 0.36966 | 0.36966 | 0.0 | 0.89 Other | | 0.06554 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410.00 ave 5410 max 5410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137114.0 ave 137114 max 137114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137114 Ave neighs/atom = 68.557000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.724898517137, Press = 0.999921671749071 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8028.9207 -8028.9207 -8115.1207 -8115.1207 333.60296 333.60296 23578.732 23578.732 3224.4269 3224.4269 72000 -8030.4003 -8030.4003 -8115.6218 -8115.6218 329.81602 329.81602 23657.848 23657.848 -4067.0373 -4067.0373 Loop time of 41.4186 on 1 procs for 1000 steps with 2000 atoms Performance: 2.086 ns/day, 11.505 hours/ns, 24.144 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.85 | 40.85 | 40.85 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12562 | 0.12562 | 0.12562 | 0.0 | 0.30 Output | 0.00015609 | 0.00015609 | 0.00015609 | 0.0 | 0.00 Modify | 0.37739 | 0.37739 | 0.37739 | 0.0 | 0.91 Other | | 0.06551 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137388.0 ave 137388 max 137388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137388 Ave neighs/atom = 68.694000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.73655681197, Press = 0.240895837779701 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8030.4003 -8030.4003 -8115.6218 -8115.6218 329.81602 329.81602 23657.848 23657.848 -4067.0373 -4067.0373 73000 -8027.6415 -8027.6415 -8116.8763 -8116.8763 345.34785 345.34785 23578.017 23578.017 3342.1508 3342.1508 Loop time of 40.9837 on 1 procs for 1000 steps with 2000 atoms Performance: 2.108 ns/day, 11.384 hours/ns, 24.400 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.427 | 40.427 | 40.427 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12495 | 0.12495 | 0.12495 | 0.0 | 0.30 Output | 0.00015398 | 0.00015398 | 0.00015398 | 0.0 | 0.00 Modify | 0.36648 | 0.36648 | 0.36648 | 0.0 | 0.89 Other | | 0.06486 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137138.0 ave 137138 max 137138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137138 Ave neighs/atom = 68.569000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757184220184, Press = 0.287639250978446 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8027.6415 -8027.6415 -8116.8763 -8116.8763 345.34785 345.34785 23578.017 23578.017 3342.1508 3342.1508 74000 -8027.9888 -8027.9888 -8113.8512 -8113.8512 332.29642 332.29642 23620.865 23620.865 -629.68482 -629.68482 Loop time of 41.2052 on 1 procs for 1000 steps with 2000 atoms Performance: 2.097 ns/day, 11.446 hours/ns, 24.269 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.643 | 40.643 | 40.643 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1255 | 0.1255 | 0.1255 | 0.0 | 0.30 Output | 0.00015344 | 0.00015344 | 0.00015344 | 0.0 | 0.00 Modify | 0.37094 | 0.37094 | 0.37094 | 0.0 | 0.90 Other | | 0.06565 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424.00 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318.0 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 68.659000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.82375668213, Press = 0.696646690278401 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8027.9888 -8027.9888 -8113.8512 -8113.8512 332.29642 332.29642 23620.865 23620.865 -629.68482 -629.68482 75000 -8027.9448 -8027.9448 -8114.233 -8114.233 333.94412 333.94412 23610.014 23610.014 237.59467 237.59467 Loop time of 40.7133 on 1 procs for 1000 steps with 2000 atoms Performance: 2.122 ns/day, 11.309 hours/ns, 24.562 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.161 | 40.161 | 40.161 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12331 | 0.12331 | 0.12331 | 0.0 | 0.30 Output | 0.00015208 | 0.00015208 | 0.00015208 | 0.0 | 0.00 Modify | 0.36437 | 0.36437 | 0.36437 | 0.0 | 0.89 Other | | 0.06451 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402.00 ave 5402 max 5402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137320.0 ave 137320 max 137320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137320 Ave neighs/atom = 68.660000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.818822360555, Press = 0.338931043060804 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8027.9448 -8027.9448 -8114.233 -8114.233 333.94412 333.94412 23610.014 23610.014 237.59467 237.59467 76000 -8030.3556 -8030.3556 -8115.2201 -8115.2201 328.43429 328.43429 23611.367 23611.367 113.90078 113.90078 Loop time of 40.4854 on 1 procs for 1000 steps with 2000 atoms Performance: 2.134 ns/day, 11.246 hours/ns, 24.700 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.937 | 39.937 | 39.937 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12333 | 0.12333 | 0.12333 | 0.0 | 0.30 Output | 0.00015377 | 0.00015377 | 0.00015377 | 0.0 | 0.00 Modify | 0.36007 | 0.36007 | 0.36007 | 0.0 | 0.89 Other | | 0.06487 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137345.0 ave 137345 max 137345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137345 Ave neighs/atom = 68.672500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829957411243, Press = 0.783459392479205 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8030.3556 -8030.3556 -8115.2201 -8115.2201 328.43429 328.43429 23611.367 23611.367 113.90078 113.90078 77000 -8027.4496 -8027.4496 -8114.6573 -8114.6573 337.50268 337.50268 23625.749 23625.749 -1063.827 -1063.827 Loop time of 41.4241 on 1 procs for 1000 steps with 2000 atoms Performance: 2.086 ns/day, 11.507 hours/ns, 24.141 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.858 | 40.858 | 40.858 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12577 | 0.12577 | 0.12577 | 0.0 | 0.30 Output | 0.00014024 | 0.00014024 | 0.00014024 | 0.0 | 0.00 Modify | 0.37458 | 0.37458 | 0.37458 | 0.0 | 0.90 Other | | 0.06523 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137323.0 ave 137323 max 137323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137323 Ave neighs/atom = 68.661500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83509768205, Press = -0.169866807711434 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8027.4496 -8027.4496 -8114.6573 -8114.6573 337.50268 337.50268 23625.749 23625.749 -1063.827 -1063.827 78000 -8030.9153 -8030.9153 -8117.2791 -8117.2791 334.23703 334.23703 23589.166 23589.166 2070.5451 2070.5451 Loop time of 41.4888 on 1 procs for 1000 steps with 2000 atoms Performance: 2.082 ns/day, 11.525 hours/ns, 24.103 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.928 | 40.928 | 40.928 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12514 | 0.12514 | 0.12514 | 0.0 | 0.30 Output | 0.00019356 | 0.00019356 | 0.00019356 | 0.0 | 0.00 Modify | 0.37046 | 0.37046 | 0.37046 | 0.0 | 0.89 Other | | 0.06504 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421.00 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137295.0 ave 137295 max 137295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137295 Ave neighs/atom = 68.647500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880392196186, Press = 0.926094847798432 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8030.9153 -8030.9153 -8117.2791 -8117.2791 334.23703 334.23703 23589.166 23589.166 2070.5451 2070.5451 79000 -8028.1546 -8028.1546 -8114.3551 -8114.3551 333.60514 333.60514 23647.445 23647.445 -3051.8349 -3051.8349 Loop time of 41.4931 on 1 procs for 1000 steps with 2000 atoms Performance: 2.082 ns/day, 11.526 hours/ns, 24.100 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.927 | 40.927 | 40.927 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12689 | 0.12689 | 0.12689 | 0.0 | 0.31 Output | 0.00015507 | 0.00015507 | 0.00015507 | 0.0 | 0.00 Modify | 0.37418 | 0.37418 | 0.37418 | 0.0 | 0.90 Other | | 0.06489 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137287.0 ave 137287 max 137287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137287 Ave neighs/atom = 68.643500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.895779309866, Press = 0.0650209876558887 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8028.1546 -8028.1546 -8114.3551 -8114.3551 333.60514 333.60514 23647.445 23647.445 -3051.8349 -3051.8349 80000 -8031.5474 -8031.5474 -8114.8627 -8114.8627 322.43863 322.43863 23575.325 23575.325 3300.5574 3300.5574 Loop time of 40.5456 on 1 procs for 1000 steps with 2000 atoms Performance: 2.131 ns/day, 11.263 hours/ns, 24.664 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.994 | 39.994 | 39.994 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1226 | 0.1226 | 0.1226 | 0.0 | 0.30 Output | 0.00015505 | 0.00015505 | 0.00015505 | 0.0 | 0.00 Modify | 0.36362 | 0.36362 | 0.36362 | 0.0 | 0.90 Other | | 0.06515 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413.00 ave 5413 max 5413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137151.0 ave 137151 max 137151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137151 Ave neighs/atom = 68.575500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892404484373, Press = 0.362086888254697 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8031.5474 -8031.5474 -8114.8627 -8114.8627 322.43863 322.43863 23575.325 23575.325 3300.5574 3300.5574 81000 -8029.5134 -8029.5134 -8116.8124 -8116.8124 337.85647 337.85647 23643.289 23643.289 -2722.166 -2722.166 Loop time of 40.4485 on 1 procs for 1000 steps with 2000 atoms Performance: 2.136 ns/day, 11.236 hours/ns, 24.723 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.899 | 39.899 | 39.899 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12303 | 0.12303 | 0.12303 | 0.0 | 0.30 Output | 0.00015596 | 0.00015596 | 0.00015596 | 0.0 | 0.00 Modify | 0.36001 | 0.36001 | 0.36001 | 0.0 | 0.89 Other | | 0.06603 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137416.0 ave 137416 max 137416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137416 Ave neighs/atom = 68.708000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881020390623, Press = 0.753007281692401 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8029.5134 -8029.5134 -8116.8124 -8116.8124 337.85647 337.85647 23643.289 23643.289 -2722.166 -2722.166 82000 -8030.5113 -8030.5113 -8114.7369 -8114.7369 325.96172 325.96172 23599.855 23599.855 993.32592 993.32592 Loop time of 40.9373 on 1 procs for 1000 steps with 2000 atoms Performance: 2.111 ns/day, 11.371 hours/ns, 24.428 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.381 | 40.381 | 40.381 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12404 | 0.12404 | 0.12404 | 0.0 | 0.30 Output | 0.00042175 | 0.00042175 | 0.00042175 | 0.0 | 0.00 Modify | 0.36655 | 0.36655 | 0.36655 | 0.0 | 0.90 Other | | 0.06506 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425.00 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137158.0 ave 137158 max 137158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137158 Ave neighs/atom = 68.579000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.854721839163, Press = -0.142015227937619 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8030.5113 -8030.5113 -8114.7369 -8114.7369 325.96172 325.96172 23599.855 23599.855 993.32592 993.32592 83000 -8029.8062 -8029.8062 -8112.6521 -8112.6521 320.62227 320.62227 23611.846 23611.846 148.0071 148.0071 Loop time of 41.0781 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.411 hours/ns, 24.344 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.518 | 40.518 | 40.518 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12491 | 0.12491 | 0.12491 | 0.0 | 0.30 Output | 0.00015389 | 0.00015389 | 0.00015389 | 0.0 | 0.00 Modify | 0.36918 | 0.36918 | 0.36918 | 0.0 | 0.90 Other | | 0.0656 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425.00 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137332.0 ave 137332 max 137332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137332 Ave neighs/atom = 68.666000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882888466313, Press = 0.637261990181729 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8029.8062 -8029.8062 -8112.6521 -8112.6521 320.62227 320.62227 23611.846 23611.846 148.0071 148.0071 84000 -8027.3566 -8027.3566 -8113.7291 -8113.7291 334.27056 334.27056 23616.547 23616.547 -373.60786 -373.60786 Loop time of 41.1716 on 1 procs for 1000 steps with 2000 atoms Performance: 2.099 ns/day, 11.437 hours/ns, 24.289 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.612 | 40.612 | 40.612 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12544 | 0.12544 | 0.12544 | 0.0 | 0.30 Output | 0.00015564 | 0.00015564 | 0.00015564 | 0.0 | 0.00 Modify | 0.36869 | 0.36869 | 0.36869 | 0.0 | 0.90 Other | | 0.06499 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137394.0 ave 137394 max 137394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137394 Ave neighs/atom = 68.697000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889534628003, Press = 0.15395532006671 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8027.3566 -8027.3566 -8113.7291 -8113.7291 334.27056 334.27056 23616.547 23616.547 -373.60786 -373.60786 85000 -8029.49 -8029.49 -8116.0835 -8116.0835 335.12569 335.12569 23604.737 23604.737 791.62059 791.62059 Loop time of 41.6977 on 1 procs for 1000 steps with 2000 atoms Performance: 2.072 ns/day, 11.583 hours/ns, 23.982 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.13 | 41.13 | 41.13 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12675 | 0.12675 | 0.12675 | 0.0 | 0.30 Output | 0.00015588 | 0.00015588 | 0.00015588 | 0.0 | 0.00 Modify | 0.37511 | 0.37511 | 0.37511 | 0.0 | 0.90 Other | | 0.06559 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137314.0 ave 137314 max 137314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137314 Ave neighs/atom = 68.657000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932493679475, Press = 0.550941719158867 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8029.49 -8029.49 -8116.0835 -8116.0835 335.12569 335.12569 23604.737 23604.737 791.62059 791.62059 86000 -8026.4194 -8026.4194 -8112.4101 -8112.4101 332.79309 332.79309 23636.71 23636.71 -2060.2376 -2060.2376 Loop time of 40.9613 on 1 procs for 1000 steps with 2000 atoms Performance: 2.109 ns/day, 11.378 hours/ns, 24.413 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.403 | 40.403 | 40.403 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12457 | 0.12457 | 0.12457 | 0.0 | 0.30 Output | 0.00015411 | 0.00015411 | 0.00015411 | 0.0 | 0.00 Modify | 0.36787 | 0.36787 | 0.36787 | 0.0 | 0.90 Other | | 0.06535 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137276.0 ave 137276 max 137276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137276 Ave neighs/atom = 68.638000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.946052044438, Press = 0.0246500423404005 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8026.4194 -8026.4194 -8112.4101 -8112.4101 332.79309 332.79309 23636.71 23636.71 -2060.2376 -2060.2376 87000 -8029.7138 -8029.7138 -8114.7875 -8114.7875 329.24409 329.24409 23573.848 23573.848 3492.7795 3492.7795 Loop time of 41.3343 on 1 procs for 1000 steps with 2000 atoms Performance: 2.090 ns/day, 11.482 hours/ns, 24.193 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.772 | 40.772 | 40.772 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12541 | 0.12541 | 0.12541 | 0.0 | 0.30 Output | 0.00015365 | 0.00015365 | 0.00015365 | 0.0 | 0.00 Modify | 0.37162 | 0.37162 | 0.37162 | 0.0 | 0.90 Other | | 0.0651 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417.00 ave 5417 max 5417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137245.0 ave 137245 max 137245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137245 Ave neighs/atom = 68.622500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.953009128518, Press = 0.46427773865669 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8029.7138 -8029.7138 -8114.7875 -8114.7875 329.24409 329.24409 23573.848 23573.848 3492.7795 3492.7795 88000 -8026.8618 -8026.8618 -8114.5898 -8114.5898 339.51615 339.51615 23656.365 23656.365 -3833.5103 -3833.5103 Loop time of 41.3047 on 1 procs for 1000 steps with 2000 atoms Performance: 2.092 ns/day, 11.474 hours/ns, 24.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.743 | 40.743 | 40.743 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12458 | 0.12458 | 0.12458 | 0.0 | 0.30 Output | 0.0001892 | 0.0001892 | 0.0001892 | 0.0 | 0.00 Modify | 0.37189 | 0.37189 | 0.37189 | 0.0 | 0.90 Other | | 0.06492 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413.00 ave 5413 max 5413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137482.0 ave 137482 max 137482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137482 Ave neighs/atom = 68.741000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.985672179622, Press = 0.533494106813042 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8026.8618 -8026.8618 -8114.5898 -8114.5898 339.51615 339.51615 23656.365 23656.365 -3833.5103 -3833.5103 89000 -8029.6473 -8029.6473 -8116.3724 -8116.3724 335.63531 335.63531 23590.403 23590.403 2080.6658 2080.6658 Loop time of 42.0406 on 1 procs for 1000 steps with 2000 atoms Performance: 2.055 ns/day, 11.678 hours/ns, 23.787 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.463 | 41.463 | 41.463 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12763 | 0.12763 | 0.12763 | 0.0 | 0.30 Output | 0.00019418 | 0.00019418 | 0.00019418 | 0.0 | 0.00 Modify | 0.3838 | 0.3838 | 0.3838 | 0.0 | 0.91 Other | | 0.06567 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427.00 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137152.0 ave 137152 max 137152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137152 Ave neighs/atom = 68.576000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.991411416369, Press = -0.214064379879319 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8029.6473 -8029.6473 -8116.3724 -8116.3724 335.63531 335.63531 23590.403 23590.403 2080.6658 2080.6658 90000 -8025.7479 -8025.7479 -8113.7472 -8113.7472 340.56643 340.56643 23618.275 23618.275 -197.16191 -197.16191 Loop time of 40.6233 on 1 procs for 1000 steps with 2000 atoms Performance: 2.127 ns/day, 11.284 hours/ns, 24.616 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.07 | 40.07 | 40.07 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12322 | 0.12322 | 0.12322 | 0.0 | 0.30 Output | 0.00015465 | 0.00015465 | 0.00015465 | 0.0 | 0.00 Modify | 0.36433 | 0.36433 | 0.36433 | 0.0 | 0.90 Other | | 0.06535 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429.00 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137252.0 ave 137252 max 137252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137252 Ave neighs/atom = 68.626000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.034854696305, Press = 0.603253757662898 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8025.7479 -8025.7479 -8113.7472 -8113.7472 340.56643 340.56643 23618.275 23618.275 -197.16191 -197.16191 91000 -8030.2587 -8030.2587 -8115.1384 -8115.1384 328.49332 328.49332 23614.218 23614.218 -223.70954 -223.70954 Loop time of 41.1846 on 1 procs for 1000 steps with 2000 atoms Performance: 2.098 ns/day, 11.440 hours/ns, 24.281 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.621 | 40.621 | 40.621 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12519 | 0.12519 | 0.12519 | 0.0 | 0.30 Output | 0.00015609 | 0.00015609 | 0.00015609 | 0.0 | 0.00 Modify | 0.37236 | 0.37236 | 0.37236 | 0.0 | 0.90 Other | | 0.06562 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433.00 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137216.0 ave 137216 max 137216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137216 Aneighs/atom = 68.523000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.757398280225, Press = -0.263552102091045 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8052.3761 -8052.3761 -8127.6397 -8127.6397 291.27798 291.27798 23610.048 23610.048 -633.83366 -633.83366 92000 -8048.0003 -8048.0003 -8123.4762 -8123.4762 292.0994 292.0994 23618.694 23618.694 -1326.6259 -1326.6259 Loop time of 41.4448 on 1 procs for 1000 steps with 2000 atoms Performance: 2.085 ns/day, 11.512 hours/ns, 24.128 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.877 | 40.877 | 40.877 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12607 | 0.12607 | 0.12607 | 0.0 | 0.30 Output | 0.00015471 | 0.00015471 | 0.00015471 | 0.0 | 0.00 Modify | 0.37519 | 0.37519 | 0.37519 | 0.0 | 0.91 Other | | 0.06621 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136986.0 ave 136986 max 136986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136986 Ave neighs/atom = 68.493000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.768093649772, Press = -0.214858327976827 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8048.0003 -8048.0003 -8123.4762 -8123.4762 292.0994 292.0994 23618.694 23618.694 -1326.6259 -1326.6259 93000 -8052.2638 -8052.2638 -8126.2068 -8126.2068 286.16736 286.16736 23628.225 23628.225 -2280.2131 -2280.2131 Loop time of 40.4482 on 1 procs for 1000 steps with 2000 atoms Performance: 2.136 ns/day, 11.236 hours/ns, 24.723 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.895 | 39.895 | 39.895 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12364 | 0.12364 | 0.12364 | 0.0 | 0.31 Output | 0.00020326 | 0.00020326 | 0.00020326 | 0.0 | 0.00 Modify | 0.36308 | 0.36308 | 0.36308 | 0.0 | 0.90 Other | | 0.06605 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427.00 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137038.0 ave 137038 max 137038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137038 Ave neighs/atom = 68.519000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.762861662797, Press = 0.0541408857817323 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8052.2638 -8052.2638 -8126.2068 -8126.2068 286.16736 286.16736 23628.225 23628.225 -2280.2131 -2280.2131 94000 -8049.1495 -8049.1495 -8125.6366 -8125.6366 296.01275 296.01275 23620.503 23620.503 -1288.9689 -1288.9689 Loop time of 40.2689 on 1 procs for 1000 steps with 2000 atoms Performance: 2.146 ns/day, 11.186 hours/ns, 24.833 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.718 | 39.718 | 39.718 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.30 Output | 0.0001994 | 0.0001994 | 0.0001994 | 0.0 | 0.00 Modify | 0.36215 | 0.36215 | 0.36215 | 0.0 | 0.90 Other | | 0.06608 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136961.0 ave 136961 max 136961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136961 Ave neighs/atom = 68.480500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.764608692459, Press = 1.0433190006147 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8049.1495 -8049.1495 -8125.6366 -8125.6366 296.01275 296.01275 23620.503 23620.503 -1288.9689 -1288.9689 95000 -8051.4928 -8051.4928 -8125.0487 -8125.0487 284.66894 284.66894 23589.176 23589.176 1112.7761 1112.7761 Loop time of 40.6151 on 1 procs for 1000 steps with 2000 atoms Performance: 2.127 ns/day, 11.282 hours/ns, 24.621 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.058 | 40.058 | 40.058 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12455 | 0.12455 | 0.12455 | 0.0 | 0.31 Output | 0.00015452 | 0.00015452 | 0.00015452 | 0.0 | 0.00 Modify | 0.36634 | 0.36634 | 0.36634 | 0.0 | 0.90 Other | | 0.06641 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136963.0 ave 136963 max 136963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136963 Ave neighs/atom = 68.481500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.732772607298, Press = 0.933182749908284 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8051.4928 -8051.4928 -8125.0487 -8125.0487 284.66894 284.66894 23589.176 23589.176 1112.7761 1112.7761 96000 -8050.7646 -8050.7646 -8127.4759 -8127.4759 296.88046 296.88046 23579.578 23579.578 2066.4479 2066.4479 Loop time of 40.1962 on 1 procs for 1000 steps with 2000 atoms Performance: 2.149 ns/day, 11.166 hours/ns, 24.878 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.646 | 39.646 | 39.646 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12226 | 0.12226 | 0.12226 | 0.0 | 0.30 Output | 0.00015618 | 0.00015618 | 0.00015618 | 0.0 | 0.00 Modify | 0.36142 | 0.36142 | 0.36142 | 0.0 | 0.90 Other | | 0.06592 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137123.0 ave 137123 max 137123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137123 Ave neighs/atom = 68.561500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.73791125307, Press = 0.29265411947648 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8050.7646 -8050.7646 -8127.4759 -8127.4759 296.88046 296.88046 23579.578 23579.578 2066.4479 2066.4479 97000 -8049.7595 -8049.7595 -8127.3666 -8127.3666 300.34778 300.34778 23579.146 23579.146 2146.5975 2146.5975 Loop time of 40.7493 on 1 procs for 1000 steps with 2000 atoms Performance: 2.120 ns/day, 11.319 hours/ns, 24.540 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.191 | 40.191 | 40.191 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12371 | 0.12371 | 0.12371 | 0.0 | 0.30 Output | 0.00015658 | 0.00015658 | 0.00015658 | 0.0 | 0.00 Modify | 0.36812 | 0.36812 | 0.36812 | 0.0 | 0.90 Other | | 0.06592 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137185.0 ave 137185 max 137185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137185 Ave neighs/atom = 68.592500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.740252075317, Press = -0.050545239394179 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8049.7595 -8049.7595 -8127.3666 -8127.3666 300.34778 300.34778 23579.146 23579.146 2146.5975 2146.5975 98000 -8053.0538 -8053.0538 -8128.148 -8128.148 290.6222 290.6222 23593.247 23593.247 672.41387 672.41387 Loop time of 40.7534 on 1 procs for 1000 steps with 2000 atoms Performance: 2.120 ns/day, 11.320 hours/ns, 24.538 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.194 | 40.194 | 40.194 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12463 | 0.12463 | 0.12463 | 0.0 | 0.31 Output | 0.00015983 | 0.00015983 | 0.00015983 | 0.0 | 0.00 Modify | 0.36826 | 0.36826 | 0.36826 | 0.0 | 0.90 Other | | 0.06675 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137080.0 ave 137080 max 137080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137080 Ave neighs/atom = 68.540000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.743171574466, Press = -0.506243604828673 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8053.0538 -8053.0538 -8128.148 -8128.148 290.6222 290.6222 23593.247 23593.247 672.41387 672.41387 99000 -8049.4215 -8049.4215 -8126.9973 -8126.9973 300.22628 300.22628 23614.966 23614.966 -1094.2207 -1094.2207 Loop time of 41.036 on 1 procs for 1000 steps with 2000 atoms Performance: 2.105 ns/day, 11.399 hours/ns, 24.369 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.475 | 40.475 | 40.475 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12434 | 0.12434 | 0.12434 | 0.0 | 0.30 Output | 0.00015093 | 0.00015093 | 0.00015093 | 0.0 | 0.00 Modify | 0.36981 | 0.36981 | 0.36981 | 0.0 | 0.90 Other | | 0.06632 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137035.0 ave 137035 max 137035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137035 Ave neighs/atom = 68.517500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.732234691125, Press = -0.485364089518767 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8049.4215 -8049.4215 -8126.9973 -8126.9973 300.22628 300.22628 23614.966 23614.966 -1094.2207 -1094.2207 100000 -8052.7301 -8052.7301 -8126.9189 -8126.9189 287.11835 287.11835 23639.241 23639.241 -3397.8661 -3397.8661 Loop time of 41.1884 on 1 procs for 1000 steps with 2000 atoms Performance: 2.098 ns/day, 11.441 hours/ns, 24.279 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.625 | 40.625 | 40.625 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12513 | 0.12513 | 0.12513 | 0.0 | 0.30 Output | 0.0001683 | 0.0001683 | 0.0001683 | 0.0 | 0.00 Modify | 0.37224 | 0.37224 | 0.37224 | 0.0 | 0.90 Other | | 0.06584 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418.00 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136993.0 ave 136993 max 136993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136993 Ave neighs/atom = 68.496500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.714223028715, Press = -0.428904181463163 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8052.7301 -8052.7301 -8126.9189 -8126.9189 287.11835 287.11835 23639.241 23639.241 -3397.8661 -3397.8661 101000 -8046.4394 -8046.4394 -8123.8759 -8123.8759 299.68708 299.68708 23662.677 23662.677 -5126.2761 -5126.2761 Loop time of 40.525 on 1 procs for 1000 steps with 2000 atoms Performance: 2.132 ns/day, 11.257 hours/ns, 24.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.971 | 39.971 | 39.971 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12472 | 0.12472 | 0.12472 | 0.0 | 0.31 Output | 0.00015494 | 0.00015494 | 0.00015494 | 0.0 | 0.00 Modify | 0.36375 | 0.36375 | 0.36375 | 0.0 | 0.90 Other | | 0.06563 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428.00 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136885.0 ave 136885 max 136885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136885 Ave neighs/atom = 68.442500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.730159484144, Press = 0.476754785144337 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8046.4394 -8046.4394 -8123.8759 -8123.8759 299.68708 299.68708 23662.677 23662.677 -5126.2761 -5126.2761 102000 -8050.3974 -8050.3974 -8127.6855 -8127.6855 299.11282 299.11282 23610.122 23610.122 -627.34309 -627.34309 Loop time of 40.1685 on 1 procs for 1000 steps with 2000 atoms Performance: 2.151 ns/day, 11.158 hours/ns, 24.895 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.621 | 39.621 | 39.621 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12221 | 0.12221 | 0.12221 | 0.0 | 0.30 Output | 0.00015422 | 0.00015422 | 0.00015422 | 0.0 | 0.00 Modify | 0.36 | 0.36 | 0.36 | 0.0 | 0.90 Other | | 0.06558 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136928.0 ave 136928 max 136928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136928 Ave neighs/atom = 68.464000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.758362612899, Press = 0.53090745247095 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8050.3974 -8050.3974 -8127.6855 -8127.6855 299.11282 299.11282 23610.122 23610.122 -627.34309 -627.34309 103000 -8049.4577 -8049.4577 -8124.6801 -8124.6801 291.11852 291.11852 23595.612 23595.612 810.47229 810.47229 Loop time of 41.1959 on 1 procs for 1000 steps with 2000 atoms Performance: 2.097 ns/day, 11.443 hours/ns, 24.274 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.632 | 40.632 | 40.632 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12684 | 0.12684 | 0.12684 | 0.0 | 0.31 Output | 0.000156 | 0.000156 | 0.000156 | 0.0 | 0.00 Modify | 0.37111 | 0.37111 | 0.37111 | 0.0 | 0.90 Other | | 0.06566 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136982.0 ave 136982 max 136982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136982 Ave neighs/atom = 68.491000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760960082139, Press = 0.410927090960216 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8049.4577 -8049.4577 -8124.6801 -8124.6801 291.11852 291.11852 23595.612 23595.612 810.47229 810.47229 104000 -8053.1065 -8053.1065 -8127.8527 -8127.8527 289.27529 289.27529 23583.508 23583.508 1684.0274 1684.0274 Loop time of 41.0035 on 1 procs for 1000 steps with 2000 atoms Performance: 2.107 ns/day, 11.390 hours/ns, 24.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.442 | 40.442 | 40.442 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12354 | 0.12354 | 0.12354 | 0.0 | 0.30 Output | 0.00015411 | 0.00015411 | 0.00015411 | 0.0 | 0.00 Modify | 0.37124 | 0.37124 | 0.37124 | 0.0 | 0.91 Other | | 0.06668 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137076.0 ave 137076 max 137076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137076 Ave neighs/atom = 68.538000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.764461308802, Press = 0.341871986273878 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8053.1065 -8053.1065 -8127.8527 -8127.8527 289.27529 289.27529 23583.508 23583.508 1684.0274 1684.0274 105000 -8048.9926 -8048.9926 -8125.7704 -8125.7704 297.13769 297.13769 23568.395 23568.395 3242.3039 3242.3039 Loop time of 40.7462 on 1 procs for 1000 steps with 2000 atoms Performance: 2.120 ns/day, 11.318 hours/ns, 24.542 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.19 | 40.19 | 40.19 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12444 | 0.12444 | 0.12444 | 0.0 | 0.31 Output | 0.00015437 | 0.00015437 | 0.00015437 | 0.0 | 0.00 Modify | 0.36567 | 0.36567 | 0.36567 | 0.0 | 0.90 Other | | 0.06606 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137014.0 ave 137014 max 137014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137014 Ave neighs/atom = 68.507000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.746219172498, Press = -0.00753869550282889 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8048.9926 -8048.9926 -8125.7704 -8125.7704 297.13769 297.13769 23568.395 23568.395 3242.3039 3242.3039 106000 -8053.631 -8053.631 -8126.8177 -8126.8177 283.24006 283.24006 23580.345 23580.345 1858.8285 1858.8285 Loop time of 41.3845 on 1 procs for 1000 steps with 2000 atoms Performance: 2.088 ns/day, 11.496 hours/ns, 24.164 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.816 | 40.816 | 40.816 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12675 | 0.12675 | 0.12675 | 0.0 | 0.31 Output | 0.00015535 | 0.00015535 | 0.00015535 | 0.0 | 0.00 Modify | 0.37504 | 0.37504 | 0.37504 | 0.0 | 0.91 Other | | 0.06631 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137153.0 ave 137153 max 137153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137153 Ave neighs/atom = 68.576500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.733078747643, Press = -0.781882255271474 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8053.631 -8053.631 -8126.8177 -8126.8177 283.24006 283.24006 23580.345 23580.345 1858.8285 1858.8285 107000 -8049.0931 -8049.0931 -8124.179 -8124.179 290.59011 290.59011 23613.534 23613.534 -848.86611 -848.86611 Loop time of 41.0426 on 1 procs for 1000 steps with 2000 atoms Performance: 2.105 ns/day, 11.401 hours/ns, 24.365 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.48 | 40.48 | 40.48 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1264 | 0.1264 | 0.1264 | 0.0 | 0.31 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.3699 | 0.3699 | 0.3699 | 0.0 | 0.90 Other | | 0.06604 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137069.0 ave 137069 max 137069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137069 Ave neighs/atom = 68.534500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.712096139517, Press = -0.375460650476112 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8049.0931 -8049.0931 -8124.179 -8124.179 290.59011 290.59011 23613.534 23613.534 -848.86611 -848.86611 108000 -8051.1666 -8051.1666 -8127.7646 -8127.7646 296.442 296.442 23612.008 23612.008 -749.19578 -749.19578 Loop time of 40.6018 on 1 procs for 1000 steps with 2000 atoms Performance: 2.128 ns/day, 11.278 hours/ns, 24.629 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.046 | 40.046 | 40.046 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12391 | 0.12391 | 0.12391 | 0.0 | 0.31 Output | 0.00015694 | 0.00015694 | 0.00015694 | 0.0 | 0.00 Modify | 0.3646 | 0.3646 | 0.3646 | 0.0 | 0.90 Other | | 0.06682 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137007.0 ave 137007 max 137007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137007 Ave neighs/atom = 68.503500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.708929719765, Press = -0.106626657865311 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8051.1666 -8051.1666 -8127.7646 -8127.7646 296.442 296.442 23612.008 23612.008 -749.19578 -749.19578 109000 -8052.126 -8052.126 -8128.4978 -8128.4978 295.56691 295.56691 23617.297 23617.297 -1285.0547 -1285.0547 Loop time of 41.3857 on 1 procs for 1000 steps with 2000 atoms Performance: 2.088 ns/day, 11.496 hours/ns, 24.163 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.819 | 40.819 | 40.819 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12602 | 0.12602 | 0.12602 | 0.0 | 0.30 Output | 0.00015021 | 0.00015021 | 0.00015021 | 0.0 | 0.00 Modify | 0.37321 | 0.37321 | 0.37321 | 0.0 | 0.90 Other | | 0.06698 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136954.0 ave 136954 max 136954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136954 Ave neighs/atom = 68.477000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.72029100272, Press = 0.140020366737081 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8052.126 -8052.126 -8128.4978 -8128.4978 295.56691 295.56691 23617.297 23617.297 -1285.0547 -1285.0547 110000 -8048.7018 -8048.7018 -8124.8385 -8124.8385 294.657 294.657 23618.616 23618.616 -1324.0796 -1324.0796 Loop time of 40.4984 on 1 procs for 1000 steps with 2000 atoms Performance: 2.133 ns/day, 11.250 hours/ns, 24.692 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.944 | 39.944 | 39.944 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12312 | 0.12312 | 0.12312 | 0.0 | 0.30 Output | 0.00015724 | 0.00015724 | 0.00015724 | 0.0 | 0.00 Modify | 0.36428 | 0.36428 | 0.36428 | 0.0 | 0.90 Other | | 0.06655 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136928.0 ave 136928 max 136928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136928 Ave neighs/atom = 68.464000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.722457229952, Press = 0.427212711273307 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8048.7018 -8048.7018 -8124.8385 -8124.8385 294.657 294.657 23618.616 23618.616 -1324.0796 -1324.0796 111000 -8049.47 -8049.47 -8125.4618 -8125.4618 294.09592 294.09592 23595.516 23595.516 810.20034 810.20034 Loop time of 41.1189 on 1 procs for 1000 steps with 2000 atoms Performance: 2.101 ns/day, 11.422 hours/ns, 24.320 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.556 | 40.556 | 40.556 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12475 | 0.12475 | 0.12475 | 0.0 | 0.30 Output | 0.00049102 | 0.00049102 | 0.00049102 | 0.0 | 0.00 Modify | 0.37172 | 0.37172 | 0.37172 | 0.0 | 0.90 Other | | 0.06588 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137009.0 ave 137009 max 137009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137009 Ave neighs/atom = 68.504500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.734261716193, Press = 0.907453999440756 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8049.47 -8049.47 -8125.4618 -8125.4618 294.09592 294.09592 23595.516 23595.516 810.20034 810.20034 112000 -8050.218 -8050.218 -8125.1989 -8125.1989 290.18384 290.18384 23568.771 23568.771 3144.9518 3144.9518 Loop time of 40.9921 on 1 procs for 1000 steps with 2000 atoms Performance: 2.108 ns/day, 11.387 hours/ns, 24.395 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.43 | 40.43 | 40.43 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1243 | 0.1243 | 0.1243 | 0.0 | 0.30 Output | 0.00019905 | 0.00019905 | 0.00019905 | 0.0 | 0.00 Modify | 0.37052 | 0.37052 | 0.37052 | 0.0 | 0.90 Other | | 0.06661 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137053.0 ave 137053 max 137053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137053 Ave neighs/atom = 68.526500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.732406704111, Press = 0.601049281730946 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8050.218 -8050.218 -8125.1989 -8125.1989 290.18384 290.18384 23568.771 23568.771 3144.9518 3144.9518 113000 -8050.9127 -8050.9127 -8126.5386 -8126.5386 292.67979 292.67979 23568.74 23568.74 3186.3485 3186.3485 Loop time of 41.0313 on 1 procs for 1000 steps with 2000 atoms Performance: 2.106 ns/day, 11.398 hours/ns, 24.372 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.472 | 40.472 | 40.472 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12457 | 0.12457 | 0.12457 | 0.0 | 0.30 Output | 0.00015398 | 0.00015398 | 0.00015398 | 0.0 | 0.00 Modify | 0.36818 | 0.36818 | 0.36818 | 0.0 | 0.90 Other | | 0.06658 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137180.0 ave 137180 max 137180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137180 Ave neighs/atom = 68.590000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.736204741769, Press = -0.021768464653445 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8050.9127 -8050.9127 -8126.5386 -8126.5386 292.67979 292.67979 23568.74 23568.74 3186.3485 3186.3485 114000 -8047.4408 -8047.4408 -8124.5593 -8124.5593 298.45644 298.45644 23593.784 23593.784 1078.0035 1078.0035 Loop time of 40.8904 on 1 procs for 1000 steps with 2000 atoms Performance: 2.113 ns/day, 11.358 hours/ns, 24.456 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.331 | 40.331 | 40.331 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12397 | 0.12397 | 0.12397 | 0.0 | 0.30 Output | 0.00015589 | 0.00015589 | 0.00015589 | 0.0 | 0.00 Modify | 0.36925 | 0.36925 | 0.36925 | 0.0 | 0.90 Other | | 0.06572 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137091.0 ave 137091 max 137091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137091 Ave neighs/atom = 68.545500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.748665532519, Press = -0.344391642707114 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8047.4408 -8047.4408 -8124.5593 -8124.5593 298.45644 298.45644 23593.784 23593.784 1078.0035 1078.0035 115000 -8051.3594 -8051.3594 -8126.0083 -8126.0083 288.89902 288.89902 23615.582 23615.582 -1004.081 -1004.081 Loop time of 40.9631 on 1 procs for 1000 steps with 2000 atoms Performance: 2.109 ns/day, 11.379 hours/ns, 24.412 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.4 | 40.4 | 40.4 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12622 | 0.12622 | 0.12622 | 0.0 | 0.31 Output | 0.00019178 | 0.00019178 | 0.00019178 | 0.0 | 0.00 Modify | 0.37027 | 0.37027 | 0.37027 | 0.0 | 0.90 Other | | 0.06669 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137075.0 ave 137075 max 137075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137075 Ave neighs/atom = 68.537500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.769063537017, Press = -0.393525240107044 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8051.3594 -8051.3594 -8126.0083 -8126.0083 288.89902 288.89902 23615.582 23615.582 -1004.081 -1004.081 116000 -8049.3889 -8049.3889 -8125.8305 -8125.8305 295.83686 295.83686 23631.016 23631.016 -2315.4337 -2315.4337 Loop time of 40.8649 on 1 procs for 1000 steps with 2000 atoms Performance: 2.114 ns/day, 11.351 hours/ns, 24.471 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.303 | 40.303 | 40.303 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12519 | 0.12519 | 0.12519 | 0.0 | 0.31 Output | 0.000155 | 0.000155 | 0.000155 | 0.0 | 0.00 Modify | 0.3707 | 0.3707 | 0.3707 | 0.0 | 0.91 Other | | 0.06627 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136953.0 ave 136953 max 136953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136953 Ave neighs/atom = 68.476500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.78313443696, Press = -0.136034195604154 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8049.3889 -8049.3889 -8125.8305 -8125.8305 295.83686 295.83686 23631.016 23631.016 -2315.4337 -2315.4337 117000 -8052.7089 -8052.7089 -8127.7486 -8127.7486 290.41134 290.41134 23638.219 23638.219 -3095.1031 -3095.1031 Loop time of 41.3371 on 1 procs for 1000 steps with 2000 atoms Performance: 2.090 ns/day, 11.483 hours/ns, 24.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.77 | 40.77 | 40.77 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12601 | 0.12601 | 0.12601 | 0.0 | 0.30 Output | 0.00015556 | 0.00015556 | 0.00015556 | 0.0 | 0.00 Modify | 0.37445 | 0.37445 | 0.37445 | 0.0 | 0.91 Other | | 0.06682 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429.00 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136892.0 ave 136892 max 136892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136892 Ave neighs/atom = 68.446000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.797237481493, Press = 0.2850720170959 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8052.7089 -8052.7089 -8127.7486 -8127.7486 290.41134 290.41134 23638.219 23638.219 -3095.1031 -3095.1031 118000 -8049.6726 -8049.6726 -8125.9889 -8125.9889 295.35184 295.35184 23620.721 23620.721 -1442.0907 -1442.0907 Loop time of 41.1385 on 1 procs for 1000 steps with 2000 atoms Performance: 2.100 ns/day, 11.427 hours/ns, 24.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.574 | 40.574 | 40.574 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12594 | 0.12594 | 0.12594 | 0.0 | 0.31 Output | 0.00015566 | 0.00015566 | 0.00015566 | 0.0 | 0.00 Modify | 0.37172 | 0.37172 | 0.37172 | 0.0 | 0.90 Other | | 0.06699 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136859.0 ave 136859 max 136859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136859 Ave neighs/atom = 68.429500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.785167818241, Press = 0.987002897023045 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8049.6726 -8049.6726 -8125.9889 -8125.9889 295.35184 295.35184 23620.721 23620.721 -1442.0907 -1442.0907 119000 -8052.6305 -8052.6305 -8128.9004 -8128.9004 295.17245 295.17245 23589.243 23589.243 1329.6322 1329.6322 Loop time of 40.7892 on 1 procs for 1000 steps with 2000 atoms Performance: 2.118 ns/day, 11.330 hours/ns, 24.516 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.229 | 40.229 | 40.229 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12448 | 0.12448 | 0.12448 | 0.0 | 0.31 Output | 0.00015342 | 0.00015342 | 0.00015342 | 0.0 | 0.00 Modify | 0.36916 | 0.36916 | 0.36916 | 0.0 | 0.91 Other | | 0.06654 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434.00 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136884.0 ave 136884 max 136884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136884 Ave neighs/atom = 68.442000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778596277648, Press = 0.637051864975276 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8052.6305 -8052.6305 -8128.9004 -8128.9004 295.17245 295.17245 23589.243 23589.243 1329.6322 1329.6322 120000 -8050.506 -8050.506 -8124.2801 -8124.2801 285.51339 285.51339 23588.048 23588.048 1527.601 1527.601 Loop time of 41.6263 on 1 procs for 1000 steps with 2000 atoms Performance: 2.076 ns/day, 11.563 hours/ns, 24.023 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.053 | 41.053 | 41.053 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12708 | 0.12708 | 0.12708 | 0.0 | 0.31 Output | 0.00015579 | 0.00015579 | 0.00015579 | 0.0 | 0.00 Modify | 0.37935 | 0.37935 | 0.37935 | 0.0 | 0.91 Other | | 0.06684 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136942.0 ave 136942 max 136942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136942 Ave neighs/atom = 68.471000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.783643599516, Press = 0.264355340299987 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8050.506 -8050.506 -8124.2801 -8124.2801 285.51339 285.51339 23588.048 23588.048 1527.601 1527.601 121000 -8049.0883 -8049.0883 -8128.353 -8128.353 306.76235 306.76235 23585.086 23585.086 1734.5986 1734.5986 Loop time of 41.5548 on 1 procs for 1000 steps with 2000 atoms Performance: 2.079 ns/day, 11.543 hours/ns, 24.065 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.984 | 40.984 | 40.984 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12675 | 0.12675 | 0.12675 | 0.0 | 0.31 Output | 0.00031997 | 0.00031997 | 0.00031997 | 0.0 | 0.00 Modify | 0.37767 | 0.37767 | 0.37767 | 0.0 | 0.91 Other | | 0.06578 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137151.0 ave 137151 max 137151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137151 Ave neighs/atom = 68.575500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.782433737483, Press = -0.0473687814389094 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8049.0883 -8049.0883 -8128.353 -8128.353 306.76235 306.76235 23585.086 23585.086 1734.5986 1734.5986 122000 -8055.532 -8055.532 -8127.3459 -8127.3459 277.92724 277.92724 23597.634 23597.634 239.65818 239.65818 Loop time of 40.7349 on 1 procs for 1000 steps with 2000 atoms Performance: 2.121 ns/day, 11.315 hours/ns, 24.549 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.176 | 40.176 | 40.176 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12387 | 0.12387 | 0.12387 | 0.0 | 0.30 Output | 0.00015611 | 0.00015611 | 0.00015611 | 0.0 | 0.00 Modify | 0.36838 | 0.36838 | 0.36838 | 0.0 | 0.90 Other | | 0.06606 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137054.0 ave 137054 max 137054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137054 Ave neighs/atom = 68.527000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.769356166876, Press = -0.322370588770597 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8055.532 -8055.532 -8127.3459 -8127.3459 277.92724 277.92724 23597.634 23597.634 239.65818 239.65818 123000 -8049.151 -8049.151 -8125.8201 -8125.8201 296.71734 296.71734 23638.703 23638.703 -3021.8769 -3021.8769 Loop time of 41.0422 on 1 procs for 1000 steps with 2000 atoms Performance: 2.105 ns/day, 11.401 hours/ns, 24.365 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.479 | 40.479 | 40.479 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12469 | 0.12469 | 0.12469 | 0.0 | 0.30 Output | 0.0001583 | 0.0001583 | 0.0001583 | 0.0 | 0.00 Modify | 0.37181 | 0.37181 | 0.37181 | 0.0 | 0.91 Other | | 0.06671 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136997.0 ave 136997 max 136997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136997 Ave neighs/atom = 68.498500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760190590415, Press = -0.96999110616119 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8049.151 -8049.151 -8125.8201 -8125.8201 296.71734 296.71734 23638.703 23638.703 -3021.8769 -3021.8769 124000 -8052.8056 -8052.8056 -8128.6584 -8128.6584 293.55835 293.55835 23650.843 23650.843 -4258.9373 -4258.9373 Loop time of 41.3858 on 1 procs for 1000 steps with 2000 atoms Performance: 2.088 ns/day, 11.496 hours/ns, 24.163 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.818 | 40.818 | 40.818 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12591 | 0.12591 | 0.12591 | 0.0 | 0.30 Output | 0.00020375 | 0.00020375 | 0.00020375 | 0.0 | 0.00 Modify | 0.37571 | 0.37571 | 0.37571 | 0.0 | 0.91 Other | | 0.0662 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136935.0 ave 136935 max 136935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136935 Ave neighs/atom = 68.467500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.746318562004, Press = -0.10687179971271 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8052.8056 -8052.8056 -8128.6584 -8128.6584 293.55835 293.55835 23650.843 23650.843 -4258.9373 -4258.9373 125000 -8049.5831 -8049.5831 -8125.72 -8125.72 294.65796 294.65796 23627.974 23627.974 -2146.5548 -2146.5548 Loop time of 40.1377 on 1 procs for 1000 steps with 2000 atoms Performance: 2.153 ns/day, 11.149 hours/ns, 24.914 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.589 | 39.589 | 39.589 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1223 | 0.1223 | 0.1223 | 0.0 | 0.30 Output | 0.0001525 | 0.0001525 | 0.0001525 | 0.0 | 0.00 Modify | 0.35976 | 0.35976 | 0.35976 | 0.0 | 0.90 Other | | 0.06613 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136801.0 ave 136801 max 136801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136801 Ave neighs/atom = 68.400500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.746921940542, Press = 0.386929298819818 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8049.5831 -8049.5831 -8125.72 -8125.72 294.65796 294.65796 23627.974 23627.974 -2146.5548 -2146.5548 126000 -8046.2804 -8046.2804 -8123.6939 -8123.6939 299.59824 299.59824 23609.888 23609.888 -497.61465 -497.61465 Loop time of 40.2451 on 1 procs for 1000 steps with 2000 atoms Performance: 2.147 ns/day, 11.179 hours/ns, 24.848 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.695 | 39.695 | 39.695 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12313 | 0.12313 | 0.12313 | 0.0 | 0.31 Output | 0.00019977 | 0.00019977 | 0.00019977 | 0.0 | 0.00 Modify | 0.36068 | 0.36068 | 0.36068 | 0.0 | 0.90 Other | | 0.06643 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136956.0 ave 136956 max 136956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136956 Ave neighs/atom = 68.478000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.757619750268, Press = 0.512574514466129 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8046.2804 -8046.2804 -8123.6939 -8123.6939 299.59824 299.59824 23609.888 23609.888 -497.61465 -497.61465 127000 -8050.9997 -8050.9997 -8126.4901 -8126.4901 292.15534 292.15534 23593.519 23593.519 822.76792 822.76792 Loop time of 40.6987 on 1 procs for 1000 steps with 2000 atoms Performance: 2.123 ns/day, 11.305 hours/ns, 24.571 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.143 | 40.143 | 40.143 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12401 | 0.12401 | 0.12401 | 0.0 | 0.30 Output | 0.00014584 | 0.00014584 | 0.00014584 | 0.0 | 0.00 Modify | 0.36495 | 0.36495 | 0.36495 | 0.0 | 0.90 Other | | 0.06636 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137089.0 ave 137089 max 137089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137089 Ave neighs/atom = 68.544500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.77779162533, Press = 0.475902577439782 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8050.9997 -8050.9997 -8126.4901 -8126.4901 292.15534 292.15534 23593.519 23593.519 822.76792 822.76792 128000 -8047.3316 -8047.3316 -8127.0851 -8127.0851 308.65451 308.65451 23569.316 23569.316 3285.707 3285.707 Loop time of 41.6703 on 1 procs for 1000 steps with 2000 atoms Performance: 2.073 ns/day, 11.575 hours/ns, 23.998 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.1 | 41.1 | 41.1 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12644 | 0.12644 | 0.12644 | 0.0 | 0.30 Output | 0.00015589 | 0.00015589 | 0.00015589 | 0.0 | 0.00 Modify | 0.37768 | 0.37768 | 0.37768 | 0.0 | 0.91 Other | | 0.06631 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137054.0 ave 137054 max 137054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137054 Ave neighs/atom = 68.527000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.802634008719, Press = 0.370664266709888 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8047.3316 -8047.3316 -8127.0851 -8127.0851 308.65451 308.65451 23569.316 23569.316 3285.707 3285.707 129000 -8051.9425 -8051.9425 -8128.762 -8128.762 297.29927 297.29927 23552.134 23552.134 4691.8195 4691.8195 Loop time of 41.1819 on 1 procs for 1000 steps with 2000 atoms Performance: 2.098 ns/day, 11.439 hours/ns, 24.283 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.62 | 40.62 | 40.62 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1255 | 0.1255 | 0.1255 | 0.0 | 0.30 Output | 0.00015864 | 0.00015864 | 0.00015864 | 0.0 | 0.00 Modify | 0.37069 | 0.37069 | 0.37069 | 0.0 | 0.90 Other | | 0.06594 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137071.0 ave 137071 max 137071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137071 Ave neighs/atom = 68.535500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.808526292522, Press = -0.244256952457912 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8051.9425 -8051.9425 -8128.762 -8128.762 297.29927 297.29927 23552.134 23552.134 4691.8195 4691.8195 130000 -8048.5449 -8048.5449 -8125.5923 -8125.5923 298.18132 298.18132 23599.642 23599.642 388.88933 388.88933 Loop time of 40.4929 on 1 procs for 1000 steps with 2000 atoms Performance: 2.134 ns/day, 11.248 hours/ns, 24.696 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.941 | 39.941 | 39.941 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1239 | 0.1239 | 0.1239 | 0.0 | 0.31 Output | 0.00015246 | 0.00015246 | 0.00015246 | 0.0 | 0.00 Modify | 0.36246 | 0.36246 | 0.36246 | 0.0 | 0.90 Other | | 0.0653 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137052.0 ave 137052 max 137052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137052 Ave neighs/atom = 68.526000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800759523298, Press = -0.322326870249373 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8048.5449 -8048.5449 -8125.5923 -8125.5923 298.18132 298.18132 23599.642 23599.642 388.88933 388.88933 131000 -8054.8719 -8054.8719 -8127.5155 -8127.5155 281.13849 281.13849 23614.739 23614.739 -1192.2378 -1192.2378 Loop time of 40.8933 on 1 procs for 1000 steps with 2000 atoms Performance: 2.113 ns/day, 11.359 hours/ns, 24.454 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.333 | 40.333 | 40.333 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12487 | 0.12487 | 0.12487 | 0.0 | 0.31 Output | 0.00019638 | 0.00019638 | 0.00019638 | 0.0 | 0.00 Modify | 0.36879 | 0.36879 | 0.36879 | 0.0 | 0.90 Other | | 0.066 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137084.0 ave 137084 max 137084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137084 Ave neighs/atom = 68.542000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.787326672601, Press = -0.167253430753177 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8054.8719 -8054.8719 -8127.5155 -8127.5155 281.13849 281.13849 23614.739 23614.739 -1192.2378 -1192.2378 132000 -8049.5454 -8049.5454 -8126.1637 -8126.1637 296.52076 296.52076 23629.523 23629.523 -2162.8139 -2162.8139 Loop time of 42.3961 on 1 procs for 1000 steps with 2000 atoms Performance: 2.038 ns/day, 11.777 hours/ns, 23.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.812 | 41.812 | 41.812 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12941 | 0.12941 | 0.12941 | 0.0 | 0.31 Output | 0.00015513 | 0.00015513 | 0.00015513 | 0.0 | 0.00 Modify | 0.38865 | 0.38865 | 0.38865 | 0.0 | 0.92 Other | | 0.06587 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434.00 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136985.0 ave 136985 max 136985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136985 Ave neighs/atom = 68.492500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.782077907396, Press = 0.0774692964794897 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8049.5454 -8049.5454 -8126.1637 -8126.1637 296.52076 296.52076 23629.523 23629.523 -2162.8139 -2162.8139 133000 -8053.2411 -8053.2411 -8126.5252 -8126.5252 283.61707 283.61707 23627.697 23627.697 -2232.4692 -2232.4692 Loop time of 41.0845 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.412 hours/ns, 24.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.521 | 40.521 | 40.521 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12596 | 0.12596 | 0.12596 | 0.0 | 0.31 Output | 0.00015094 | 0.00015094 | 0.00015094 | 0.0 | 0.00 Modify | 0.37154 | 0.37154 | 0.37154 | 0.0 | 0.90 Other | | 0.06634 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136930.0 ave 136930 max 136930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136930 Ave neighs/atom = 68.465000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.761642223711, Press = 0.411742519426403 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8053.2411 -8053.2411 -8126.5252 -8126.5252 283.61707 283.61707 23627.697 23627.697 -2232.4692 -2232.4692 134000 -8051.8126 -8051.8126 -8125.8469 -8125.8469 286.52032 286.52032 23616.364 23616.364 -1132.9448 -1132.9448 Loop time of 41.544 on 1 procs for 1000 steps with 2000 atoms Performance: 2.080 ns/day, 11.540 hours/ns, 24.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.977 | 40.977 | 40.977 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12573 | 0.12573 | 0.12573 | 0.0 | 0.30 Output | 0.00019681 | 0.00019681 | 0.00019681 | 0.0 | 0.00 Modify | 0.37393 | 0.37393 | 0.37393 | 0.0 | 0.90 Other | | 0.06678 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422.00 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136912.0 ave 136912 max 136912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136912 Ave neighs/atom = 68.456000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.769012274632, Press = 1.05377673768424 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8051.8126 -8051.8126 -8125.8469 -8125.8469 286.52032 286.52032 23616.364 23616.364 -1132.9448 -1132.9448 135000 -8046.7373 -8046.7373 -8124.6813 -8124.6813 301.65122 301.65122 23576.596 23576.596 2720.2376 2720.2376 Loop time of 40.2471 on 1 procs for 1000 steps with 2000 atoms Performance: 2.147 ns/day, 11.180 hours/ns, 24.847 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.696 | 39.696 | 39.696 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12257 | 0.12257 | 0.12257 | 0.0 | 0.30 Output | 0.0001566 | 0.0001566 | 0.0001566 | 0.0 | 0.00 Modify | 0.36215 | 0.36215 | 0.36215 | 0.0 | 0.90 Other | | 0.06571 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136946.0 ave 136946 max 136946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136946 Ave neighs/atom = 68.473000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.790896210854, Press = 0.963379850070496 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8046.7373 -8046.7373 -8124.6813 -8124.6813 301.65122 301.65122 23576.596 23576.596 2720.2376 2720.2376 136000 -8051.5836 -8051.5836 -8126.2247 -8126.2247 288.86841 288.86841 23583.616 23583.616 1819.0746 1819.0746 Loop time of 41.7226 on 1 procs for 1000 steps with 2000 atoms Performance: 2.071 ns/day, 11.590 hours/ns, 23.968 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.147 | 41.147 | 41.147 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12695 | 0.12695 | 0.12695 | 0.0 | 0.30 Output | 0.00015362 | 0.00015362 | 0.00015362 | 0.0 | 0.00 Modify | 0.38179 | 0.38179 | 0.38179 | 0.0 | 0.92 Other | | 0.06702 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137086.0 ave 137086 max 137086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137086 Ave neighs/atom = 68.543000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807413350202, Press = 0.342698618996641 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8051.5836 -8051.5836 -8126.2247 -8126.2247 288.86841 288.86841 23583.616 23583.616 1819.0746 1819.0746 137000 -8046.9076 -8046.9076 -8123.9423 -8123.9423 298.13221 298.13221 23590.808 23590.808 1279.2382 1279.2382 Loop time of 41.7021 on 1 procs for 1000 steps with 2000 atoms Performance: 2.072 ns/day, 11.584 hours/ns, 23.980 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.128 | 41.128 | 41.128 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12795 | 0.12795 | 0.12795 | 0.0 | 0.31 Output | 0.00015487 | 0.00015487 | 0.00015487 | 0.0 | 0.00 Modify | 0.37926 | 0.37926 | 0.37926 | 0.0 | 0.91 Other | | 0.06659 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137008.0 ave 137008 max 137008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137008 Ave neighs/atom = 68.504000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.827903530951, Press = 0.0884415640356229 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8046.9076 -8046.9076 -8123.9423 -8123.9423 298.13221 298.13221 23590.808 23590.808 1279.2382 1279.2382 138000 -8049.4683 -8049.4683 -8125.0095 -8125.0095 292.35205 292.35205 23600.234 23600.234 489.17268 489.17268 Loop time of 40.6274 on 1 procs for 1000 steps with 2000 atoms Performance: 2.127 ns/day, 11.285 hours/ns, 24.614 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.075 | 40.075 | 40.075 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12351 | 0.12351 | 0.12351 | 0.0 | 0.30 Output | 0.00015396 | 0.00015396 | 0.00015396 | 0.0 | 0.00 Modify | 0.36322 | 0.36322 | 0.36322 | 0.0 | 0.89 Other | | 0.06563 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137081.0 ave 137081 max 137081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137081 Ave neighs/atom = 68.540500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.826381635787, Press = -0.0899988677185765 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8049.4683 -8049.4683 -8125.0095 -8125.0095 292.35205 292.35205 23600.234 23600.234 489.17268 489.17268 139000 -8052.0196 -8052.0196 -8126.1072 -8126.1072 286.72666 286.72666 23624.804 23624.804 -1851.0325 -1851.0325 Loop time of 41.978 on 1 procs for 1000 steps with 2000 atoms Performance: 2.058 ns/day, 11.661 hours/ns, 23.822 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.403 | 41.403 | 41.403 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12829 | 0.12829 | 0.12829 | 0.0 | 0.31 Output | 0.00015451 | 0.00015451 | 0.00015451 | 0.0 | 0.00 Modify | 0.38033 | 0.38033 | 0.38033 | 0.0 | 0.91 Other | | 0.0665 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137015.0 ave 137015 max 137015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137015 Ave neighs/atom = 68.507500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817422477771, Press = -0.371548376051807 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8052.0196 -8052.0196 -8126.1072 -8126.1072 286.72666 286.72666 23624.804 23624.804 -1851.0325 -1851.0325 140000 -8049.5331 -8049.5331 -8126.9471 -8126.9471 299.6002 299.6002 23656.635 23656.635 -4766.5461 -4766.5461 Loop time of 41.3458 on 1 procs for 1000 steps with 2000 atoms Performance: 2.090 ns/day, 11.485 hours/ns, 24.186 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.778 | 40.778 | 40.778 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12647 | 0.12647 | 0.12647 | 0.0 | 0.31 Output | 0.00049711 | 0.00049711 | 0.00049711 | 0.0 | 0.00 Modify | 0.37407 | 0.37407 | 0.37407 | 0.0 | 0.90 Other | | 0.067 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136880.0 ave 136880 max 136880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136880 Ave neighs/atom = 68.440000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.799004147818, Press = 0.0555212016582586 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8049.5331 -8049.5331 -8126.9471 -8126.9471 299.6002 299.6002 23656.635 23656.635 -4766.5461 -4766.5461 141000 -8050.8778 -8050.8778 -8126.7373 -8126.7373 293.58388 293.58388 23629.078 23629.078 -2238.1176 -2238.1176 Loop time of 40.4602 on 1 procs for 1000 steps with 2000 atoms Performance: 2.135 ns/day, 11.239 hours/ns, 24.716 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.908 | 39.908 | 39.908 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12253 | 0.12253 | 0.12253 | 0.0 | 0.30 Output | 0.00019468 | 0.00019468 | 0.00019468 | 0.0 | 0.00 Modify | 0.36324 | 0.36324 | 0.36324 | 0.0 | 0.90 Other | | 0.06601 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427.00 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136870.0 ave 136870 max 136870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136870 Ave neighs/atom = 68.435000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.795095394274, Press = 0.570300796934981 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8050.8778 -8050.8778 -8126.7373 -8126.7373 293.58388 293.58388 23629.078 23629.078 -2238.1176 -2238.1176 142000 -8048.5629 -8048.5629 -8124.4339 -8124.4339 293.62852 293.62852 23610.134 23610.134 -611.41952 -611.41952 Loop time of 40.7973 on 1 procs for 1000 steps with 2000 atoms Performance: 2.118 ns/day, 11.333 hours/ns, 24.511 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.238 | 40.238 | 40.238 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12456 | 0.12456 | 0.12456 | 0.0 | 0.31 Output | 0.00015366 | 0.00015366 | 0.00015366 | 0.0 | 0.00 Modify | 0.3683 | 0.3683 | 0.3683 | 0.0 | 0.90 Other | | 0.06591 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136959.0 ave 136959 max 136959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136959 Ave neighs/atom = 68.479500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.79545115644, Press = 0.682794432786286 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8048.5629 -8048.5629 -8124.4339 -8124.4339 293.62852 293.62852 23610.134 23610.134 -611.41952 -611.41952 143000 -8053.2182 -8053.2182 -8128.2968 -8128.2968 290.56207 290.56207 23585.89 23585.89 1536.0036 1536.0036 Loop time of 42.1437 on 1 procs for 1000 steps with 2000 atoms Performance: 2.050 ns/day, 11.707 hours/ns, 23.728 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.568 | 41.568 | 41.568 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12881 | 0.12881 | 0.12881 | 0.0 | 0.31 Output | 0.00015404 | 0.00015404 | 0.00015404 | 0.0 | 0.00 Modify | 0.38045 | 0.38045 | 0.38045 | 0.0 | 0.90 Other | | 0.0666 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466.00 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137064.0 ave 137064 max 137064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137064 Ave neighs/atom = 68.532000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778825673038, Press = 0.657141101678411 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8053.2182 -8053.2182 -8128.2968 -8128.2968 290.56207 290.56207 23585.89 23585.89 1536.0036 1536.0036 144000 -8049.5997 -8049.5997 -8124.2255 -8124.2255 288.80942 288.80942 23581.032 23581.032 2115.5134 2115.5134 Loop time of 41.9254 on 1 procs for 1000 steps with 2000 atoms Performance: 2.061 ns/day, 11.646 hours/ns, 23.852 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.343 | 41.343 | 41.343 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12915 | 0.12915 | 0.12915 | 0.0 | 0.31 Output | 0.00015625 | 0.00015625 | 0.00015625 | 0.0 | 0.00 Modify | 0.38607 | 0.38607 | 0.38607 | 0.0 | 0.92 Other | | 0.0673 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137003.0 ave 137003 max 137003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137003 Ave neighs/atom = 68.501500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778848118506, Press = 0.415217082956889 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8049.5997 -8049.5997 -8124.2255 -8124.2255 288.80942 288.80942 23581.032 23581.032 2115.5134 2115.5134 145000 -8053.3989 -8053.3989 -8128.0536 -8128.0536 288.92141 288.92141 23587.636 23587.636 1333.2114 1333.2114 Loop time of 41.0892 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.414 hours/ns, 24.337 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.524 | 40.524 | 40.524 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12639 | 0.12639 | 0.12639 | 0.0 | 0.31 Output | 0.00015059 | 0.00015059 | 0.00015059 | 0.0 | 0.00 Modify | 0.37253 | 0.37253 | 0.37253 | 0.0 | 0.91 Other | | 0.06618 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137047.0 ave 137047 max 137047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137047 Ave neighs/atom = 68.523500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.761687149157, Press = 0.119047224083731 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8053.3989 -8053.3989 -8128.0536 -8128.0536 288.92141 288.92141 23587.636 23587.636 1333.2114 1333.2114 146000 -8051.3935 -8051.3935 -8127.7916 -8127.7916 295.66857 295.66857 23601.634 23601.634 150.23169 150.23169 Loop time of 41.243 on 1 procs for 1000 steps with 2000 atoms Performance: 2.095 ns/day, 11.456 hours/ns, 24.247 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.679 | 40.679 | 40.679 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12541 | 0.12541 | 0.12541 | 0.0 | 0.30 Output | 0.00015121 | 0.00015121 | 0.00015121 | 0.0 | 0.00 Modify | 0.3727 | 0.3727 | 0.3727 | 0.0 | 0.90 Other | | 0.0661 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137030.0 ave 137030 max 137030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137030 Ave neighs/atom = 68.515000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.763676533118, Press = 0.0731621411748783 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8051.3935 -8051.3935 -8127.7916 -8127.7916 295.66857 295.66857 23601.634 23601.634 150.23169 150.23169 147000 -8048.6458 -8048.6458 -8125.4465 -8125.4465 297.22666 297.22666 23611.208 23611.208 -685.86477 -685.86477 Loop time of 41.068 on 1 procs for 1000 steps with 2000 atoms Performance: 2.104 ns/day, 11.408 hours/ns, 24.350 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.505 | 40.505 | 40.505 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1261 | 0.1261 | 0.1261 | 0.0 | 0.31 Output | 0.00018765 | 0.00018765 | 0.00018765 | 0.0 | 0.00 Modify | 0.37112 | 0.37112 | 0.37112 | 0.0 | 0.90 Other | | 0.06596 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136988.0 ave 136988 max 136988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136988 Ave neighs/atom = 68.494000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.761624612942, Press = 0.120999104756154 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8048.6458 -8048.6458 -8125.4465 -8125.4465 297.22666 297.22666 23611.208 23611.208 -685.86477 -685.86477 148000 -8051.6261 -8051.6261 -8128.4738 -8128.4738 297.40847 297.40847 23617.22 23617.22 -1329.5253 -1329.5253 Loop time of 40.4915 on 1 procs for 1000 steps with 2000 atoms Performance: 2.134 ns/day, 11.248 hours/ns, 24.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.939 | 39.939 | 39.939 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12292 | 0.12292 | 0.12292 | 0.0 | 0.30 Output | 0.00015508 | 0.00015508 | 0.00015508 | 0.0 | 0.00 Modify | 0.36371 | 0.36371 | 0.36371 | 0.0 | 0.90 Other | | 0.066 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430.00 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137071.0 ave 137071 max 137071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137071 Ave neighs/atom = 68.535500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.775769926315, Press = 0.111320470723682 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8051.6261 -8051.6261 -8128.4738 -8128.4738 297.40847 297.40847 23617.22 23617.22 -1329.5253 -1329.5253 149000 -8047.0771 -8047.0771 -8125.2735 -8125.2735 302.62797 302.62797 23633.63 23633.63 -2647.2928 -2647.2928 Loop time of 41.6897 on 1 procs for 1000 steps with 2000 atoms Performance: 2.072 ns/day, 11.580 hours/ns, 23.987 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.116 | 41.116 | 41.116 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12698 | 0.12698 | 0.12698 | 0.0 | 0.30 Output | 0.00015522 | 0.00015522 | 0.00015522 | 0.0 | 0.00 Modify | 0.37986 | 0.37986 | 0.37986 | 0.0 | 0.91 Other | | 0.06684 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136944.0 ave 136944 max 136944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136944 Ave neighs/atom = 68.472000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.790574774935, Press = 0.413427806645237 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8047.0771 -8047.0771 -8125.2735 -8125.2735 302.62797 302.62797 23633.63 23633.63 -2647.2928 -2647.2928 150000 -8050.8298 -8050.8298 -8125.8026 -8125.8026 290.15251 290.15251 23612.239 23612.239 -794.29043 -794.29043 Loop time of 40.5082 on 1 procs for 1000 steps with 2000 atoms Performance: 2.133 ns/day, 11.252 hours/ns, 24.686 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.955 | 39.955 | 39.955 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12403 | 0.12403 | 0.12403 | 0.0 | 0.31 Output | 0.00015665 | 0.00015665 | 0.00015665 | 0.0 | 0.00 Modify | 0.36317 | 0.36317 | 0.36317 | 0.0 | 0.90 Other | | 0.06623 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136971.0 ave 136971 max 136971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136971 Ave neighs/atom = 68.485500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811361841476, Press = 0.804210392706946 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8050.8298 -8050.8298 -8125.8026 -8125.8026 290.15251 290.15251 23612.239 23612.239 -794.29043 -794.29043 151000 -8047.6238 -8047.6238 -8124.0618 -8124.0618 295.82298 295.82298 23587.007 23587.007 1567.1567 1567.1567 Loop time of 40.7766 on 1 procs for 1000 steps with 2000 atoms Performance: 2.119 ns/day, 11.327 hours/ns, 24.524 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.218 | 40.218 | 40.218 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12432 | 0.12432 | 0.12432 | 0.0 | 0.30 Output | 0.00019911 | 0.00019911 | 0.00019911 | 0.0 | 0.00 Modify | 0.36789 | 0.36789 | 0.36789 | 0.0 | 0.90 Other | | 0.06597 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137013.0 ave 137013 max 137013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137013 Ave neighs/atom = 68.506500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.816892223593, Press = 0.617853829793833 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8047.6238 -8047.6238 -8124.0618 -8124.0618 295.82298 295.82298 23587.007 23587.007 1567.1567 1567.1567 152000 -8051.78 -8051.78 -8126.6734 -8126.6734 289.84503 289.84503 23585.767 23585.767 1582.7752 1582.7752 Loop time of 40.8814 on 1 procs for 1000 steps with 2000 atoms Performance: 2.113 ns/day, 11.356 hours/ns, 24.461 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.323 | 40.323 | 40.323 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12378 | 0.12378 | 0.12378 | 0.0 | 0.30 Output | 0.00024864 | 0.00024864 | 0.00024864 | 0.0 | 0.00 Modify | 0.36772 | 0.36772 | 0.36772 | 0.0 | 0.90 Other | | 0.06655 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137148.0 ave 137148 max 137148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137148 Ave neighs/atom = 68.574000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822679739967, Press = 0.266963022950646 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8051.78 -8051.78 -8126.6734 -8126.6734 289.84503 289.84503 23585.767 23585.767 1582.7752 1582.7752 153000 -8049.3354 -8049.3354 -8124.9686 -8124.9686 292.70855 292.70855 23597.259 23597.259 699.70054 699.70054 Loop time of 41.9126 on 1 procs for 1000 steps with 2000 atoms Performance: 2.061 ns/day, 11.642 hours/ns, 23.859 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.337 | 41.337 | 41.337 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12732 | 0.12732 | 0.12732 | 0.0 | 0.30 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.38114 | 0.38114 | 0.38114 | 0.0 | 0.91 Other | | 0.06683 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433.00 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137058.0 ave 137058 max 137058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137058 Ave neighs/atom = 68.529000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818388714606, Press = 0.137368673950261 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8049.3354 -8049.3354 -8124.9686 -8124.9686 292.70855 292.70855 23597.259 23597.259 699.70054 699.70054 154000 -8053.0117 -8053.0117 -8127.0218 -8127.0218 286.42673 286.42673 23599.837 23599.837 284.00175 284.00175 Loop time of 41.6664 on 1 procs for 1000 steps with 2000 atoms Performance: 2.074 ns/day, 11.574 hours/ns, 24.000 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.093 | 41.093 | 41.093 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12683 | 0.12683 | 0.12683 | 0.0 | 0.30 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.37989 | 0.37989 | 0.37989 | 0.0 | 0.91 Other | | 0.06645 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137056.0 ave 137056 max 137056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137056 Ave neighs/atom = 68.528000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803901424444, Press = 0.126026940659741 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8053.0117 -8053.0117 -8127.0218 -8127.0218 286.42673 286.42673 23599.837 23599.837 284.00175 284.00175 155000 -8049.6724 -8049.6724 -8126.6652 -8126.6652 297.97001 297.97001 23606.47 23606.47 -145.6617 -145.6617 Loop time of 40.5568 on 1 procs for 1000 steps with 2000 atoms Performance: 2.130 ns/day, 11.266 hours/ns, 24.657 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.004 | 40.004 | 40.004 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12252 | 0.12252 | 0.12252 | 0.0 | 0.30 Output | 0.00015554 | 0.00015554 | 0.00015554 | 0.0 | 0.00 Modify | 0.36418 | 0.36418 | 0.36418 | 0.0 | 0.90 Other | | 0.06588 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137003.0 ave 137003 max 137003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137003 Ave neighs/atom = 68.501500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.795959194082, Press = 0.129245361848801 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8049.6724 -8049.6724 -8126.6652 -8126.6652 297.97001 297.97001 23606.47 23606.47 -145.6617 -145.6617 156000 -8047.1562 -8047.1562 -8124.8277 -8124.8277 300.59686 300.59686 23609.354 23609.354 -392.4979 -392.4979 Loop time of 40.5621 on 1 procs for 1000 steps with 2000 atoms Performance: 2.130 ns/day, 11.267 hours/ns, 24.654 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.006 | 40.006 | 40.006 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1233 | 0.1233 | 0.1233 | 0.0 | 0.30 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.36636 | 0.36636 | 0.36636 | 0.0 | 0.90 Other | | 0.0665 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136984.0 ave 136984 max 136984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136984 Ave neighs/atom = 68.492000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.792820914667, Press = 0.141494429443871 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8047.1562 -8047.1562 -8124.8277 -8124.8277 300.59686 300.59686 23609.354 23609.354 -392.4979 -392.4979 157000 -8051.7208 -8051.7208 -8126.9269 -8126.9269 291.05552 291.05552 23604.422 23604.422 -72.453097 -72.453097 Loop time of 41.8431 on 1 procs for 1000 steps with 2000 atoms Performance: 2.065 ns/day, 11.623 hours/ns, 23.899 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.267 | 41.267 | 41.267 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12882 | 0.12882 | 0.12882 | 0.0 | 0.31 Output | 0.00015423 | 0.00015423 | 0.00015423 | 0.0 | 0.00 Modify | 0.38081 | 0.38081 | 0.38081 | 0.0 | 0.91 Other | | 0.06677 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137012.0 ave 137012 max 137012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137012 Ave neighs/atom = 68.506000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.809129574447, Press = 0.209259678077362 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8051.7208 -8051.7208 -8126.9269 -8126.9269 291.05552 291.05552 23604.422 23604.422 -72.453097 -72.453097 158000 -8045.9514 -8045.9514 -8124.6604 -8124.6604 304.61206 304.61206 23605.963 23605.963 -38.805634 -38.805634 Loop time of 40.8178 on 1 procs for 1000 steps with 2000 atoms Performance: 2.117 ns/day, 11.338 hours/ns, 24.499 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.256 | 40.256 | 40.256 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12643 | 0.12643 | 0.12643 | 0.0 | 0.31 Output | 0.00015238 | 0.00015238 | 0.00015238 | 0.0 | 0.00 Modify | 0.36872 | 0.36872 | 0.36872 | 0.0 | 0.90 Other | | 0.06695 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136958.0 ave 136958 max 136958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136958 Ave neighs/atom = 68.479000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.826879231022, Press = 0.27874552349781 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8045.9514 -8045.9514 -8124.6604 -8124.6604 304.61206 304.61206 23605.963 23605.963 -38.805634 -38.805634 159000 -8051.0133 -8051.0133 -8126.0816 -8126.0816 290.52195 290.52195 23588.256 23588.256 1403.9785 1403.9785 Loop time of 42.8665 on 1 procs for 1000 steps with 2000 atoms Performance: 2.016 ns/day, 11.907 hours/ns, 23.328 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.271 | 42.271 | 42.271 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13155 | 0.13155 | 0.13155 | 0.0 | 0.31 Output | 0.00015546 | 0.00015546 | 0.00015546 | 0.0 | 0.00 Modify | 0.39688 | 0.39688 | 0.39688 | 0.0 | 0.93 Other | | 0.06735 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137089.0 ave 137089 max 137089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137089 Ave neighs/atom = 68.544500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.83309885325, Press = 0.286871763035975 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8051.0133 -8051.0133 -8126.0816 -8126.0816 290.52195 290.52195 23588.256 23588.256 1403.9785 1403.9785 160000 -8054.5683 -8054.5683 -8128.7753 -8128.7753 287.18855 287.18855 23575.166 23575.166 2475.7775 2475.7775 Loop time of 40.8499 on 1 procs for 1000 steps with 2000 atoms Performance: 2.115 ns/day, 11.347 hours/ns, 24.480 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.288 | 40.288 | 40.288 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12554 | 0.12554 | 0.12554 | 0.0 | 0.31 Output | 0.00015453 | 0.00015453 | 0.00015453 | 0.0 | 0.00 Modify | 0.36946 | 0.36946 | 0.36946 | 0.0 | 0.90 Other | | 0.06676 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137055.0 ave 137055 max 137055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137055 Ave neighs/atom = 68.527500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831915294419, Press = 0.114418705564799 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8054.5683 -8054.5683 -8128.7753 -8128.7753 287.18855 287.18855 23575.166 23575.166 2475.7775 2475.7775 161000 -8049.6526 -8049.6526 -8125.4603 -8125.4603 293.38338 293.38338 23579.355 23579.355 2293.0226 2293.0226 Loop time of 41.3545 on 1 procs for 1000 steps with 2000 atoms Performance: 2.089 ns/day, 11.487 hours/ns, 24.181 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.785 | 40.785 | 40.785 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12657 | 0.12657 | 0.12657 | 0.0 | 0.31 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.37586 | 0.37586 | 0.37586 | 0.0 | 0.91 Other | | 0.06667 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137083.0 ave 137083 max 137083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137083 Ave neighs/atom = 68.541500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822456613874, Press = -0.203070181572102 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8049.6526 -8049.6526 -8125.4603 -8125.4603 293.38338 293.38338 23579.355 23579.355 2293.0226 2293.0226 162000 -8053.5702 -8053.5702 -8127.5341 -8127.5341 286.24793 286.24793 23605.007 23605.007 -217.01728 -217.01728 Loop time of 40.5418 on 1 procs for 1000 steps with 2000 atoms Performance: 2.131 ns/day, 11.262 hours/ns, 24.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.988 | 39.988 | 39.988 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12366 | 0.12366 | 0.12366 | 0.0 | 0.31 Output | 0.00015629 | 0.00015629 | 0.00015629 | 0.0 | 0.00 Modify | 0.36365 | 0.36365 | 0.36365 | 0.0 | 0.90 Other | | 0.06609 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137112.0 ave 137112 max 137112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137112 Ave neighs/atom = 68.556000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807284491488, Press = -0.393263098744667 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8053.5702 -8053.5702 -8127.5341 -8127.5341 286.24793 286.24793 23605.007 23605.007 -217.01728 -217.01728 163000 -8052.2818 -8052.2818 -8126.9571 -8126.9571 289.00099 289.00099 23615.874 23615.874 -1215.1688 -1215.1688 Loop time of 41.2019 on 1 procs for 1000 steps with 2000 atoms Performance: 2.097 ns/day, 11.445 hours/ns, 24.271 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.635 | 40.635 | 40.635 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12591 | 0.12591 | 0.12591 | 0.0 | 0.31 Output | 0.00015312 | 0.00015312 | 0.00015312 | 0.0 | 0.00 Modify | 0.3738 | 0.3738 | 0.3738 | 0.0 | 0.91 Other | | 0.06694 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136999.0 ave 136999 max 136999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136999 Ave neighs/atom = 68.499500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.80930119112, Press = -0.0107651143231685 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8052.2818 -8052.2818 -8126.9571 -8126.9571 289.00099 289.00099 23615.874 23615.874 -1215.1688 -1215.1688 164000 -8046.988 -8046.988 -8124.0141 -8124.0141 298.09888 298.09888 23615.916 23615.916 -965.1465 -965.1465 Loop time of 41.085 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.413 hours/ns, 24.340 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.522 | 40.522 | 40.522 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12562 | 0.12562 | 0.12562 | 0.0 | 0.31 Output | 0.00015533 | 0.00015533 | 0.00015533 | 0.0 | 0.00 Modify | 0.37107 | 0.37107 | 0.37107 | 0.0 | 0.90 Other | | 0.06634 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136969.0 ave 136969 max 136969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136969 Ave neighs/atom = 68.484500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822361822809, Press = 0.125370405215268 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8046.988 -8046.988 -8124.0141 -8124.0141 298.09888 298.09888 23615.916 23615.916 -965.1465 -965.1465 165000 -8050.4387 -8050.4387 -8126.0409 -8126.0409 292.58839 292.58839 23611.812 23611.812 -662.34456 -662.34456 Loop time of 41.3787 on 1 procs for 1000 steps with 2000 atoms Performance: 2.088 ns/day, 11.494 hours/ns, 24.167 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.81 | 40.81 | 40.81 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12561 | 0.12561 | 0.12561 | 0.0 | 0.30 Output | 0.00019747 | 0.00019747 | 0.00019747 | 0.0 | 0.00 Modify | 0.37533 | 0.37533 | 0.37533 | 0.0 | 0.91 Other | | 0.06746 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137041.0 ave 137041 max 137041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137041 Ave neighs/atom = 68.520500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.832738202836, Press = 0.17431229315775 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8050.4387 -8050.4387 -8126.0409 -8126.0409 292.58839 292.58839 23611.812 23611.812 -662.34456 -662.34456 166000 -8051.3333 -8051.3333 -8127.0757 -8127.0757 293.1309 293.1309 23607.197 23607.197 -317.30454 -317.30454 Loop time of 41.5705 on 1 procs for 1000 steps with 2000 atoms Performance: 2.078 ns/day, 11.547 hours/ns, 24.056 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.999 | 40.999 | 40.999 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12735 | 0.12735 | 0.12735 | 0.0 | 0.31 Output | 0.00015428 | 0.00015428 | 0.00015428 | 0.0 | 0.00 Modify | 0.37779 | 0.37779 | 0.37779 | 0.0 | 0.91 Other | | 0.06664 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136989.0 ave 136989 max 136989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136989 Ave neighs/atom = 68.494500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.851732606182, Press = 0.372621982908599 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8051.3333 -8051.3333 -8127.0757 -8127.0757 293.1309 293.1309 23607.197 23607.197 -317.30454 -317.30454 167000 -8048.9136 -8048.9136 -8125.4084 -8125.4084 296.0429 296.0429 23580.358 23580.358 2191.2306 2191.2306 Loop time of 41.8953 on 1 procs for 1000 steps with 2000 atoms Performance: 2.062 ns/day, 11.638 hours/ns, 23.869 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.317 | 41.317 | 41.317 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1289 | 0.1289 | 0.1289 | 0.0 | 0.31 Output | 0.00023294 | 0.00023294 | 0.00023294 | 0.0 | 0.00 Modify | 0.38235 | 0.38235 | 0.38235 | 0.0 | 0.91 Other | | 0.06718 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137047.0 ave 137047 max 137047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137047 Ave neighs/atom = 68.523500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855017243828, Press = 0.476142771658159 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8048.9136 -8048.9136 -8125.4084 -8125.4084 296.0429 296.0429 23580.358 23580.358 2191.2306 2191.2306 168000 -8052.1558 -8052.1558 -8126.4947 -8126.4947 287.69924 287.69924 23567.038 23567.038 3219.1302 3219.1302 Loop time of 41.243 on 1 procs for 1000 steps with 2000 atoms Performance: 2.095 ns/day, 11.456 hours/ns, 24.247 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.676 | 40.676 | 40.676 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12642 | 0.12642 | 0.12642 | 0.0 | 0.31 Output | 0.00015461 | 0.00015461 | 0.00015461 | 0.0 | 0.00 Modify | 0.37442 | 0.37442 | 0.37442 | 0.0 | 0.91 Other | | 0.06629 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137101.0 ave 137101 max 137101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137101 Ave neighs/atom = 68.550500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855559051644, Press = 0.159769110010344 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8052.1558 -8052.1558 -8126.4947 -8126.4947 287.69924 287.69924 23567.038 23567.038 3219.1302 3219.1302 169000 -8046.8098 -8046.8098 -8124.8874 -8124.8874 302.16845 302.16845 23584.297 23584.297 1924.5932 1924.5932 Loop time of 40.4565 on 1 procs for 1000 steps with 2000 atoms Performance: 2.136 ns/day, 11.238 hours/ns, 24.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.903 | 39.903 | 39.903 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12276 | 0.12276 | 0.12276 | 0.0 | 0.30 Output | 0.00045768 | 0.00045768 | 0.00045768 | 0.0 | 0.00 Modify | 0.36391 | 0.36391 | 0.36391 | 0.0 | 0.90 Other | | 0.0664 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137122.0 ave 137122 max 137122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137122 Ave neighs/atom = 68.561000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.863651073803, Press = -0.106460266560737 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8046.8098 -8046.8098 -8124.8874 -8124.8874 302.16845 302.16845 23584.297 23584.297 1924.5932 1924.5932 170000 -8051.8837 -8051.8837 -8127.5916 -8127.5916 292.99755 292.99755 23602.086 23602.086 -51.711463 -51.711463 Loop time of 41.697 on 1 procs for 1000 steps with 2000 atoms Performance: 2.072 ns/day, 11.582 hours/ns, 23.983 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.123 | 41.123 | 41.123 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12716 | 0.12716 | 0.12716 | 0.0 | 0.30 Output | 0.00019357 | 0.00019357 | 0.00019357 | 0.0 | 0.00 Modify | 0.37919 | 0.37919 | 0.37919 | 0.0 | 0.91 Other | | 0.06734 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137117.0 ave 137117 max 137117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137117 Ave neighs/atom = 68.558500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.876365923088, Press = -0.156760387405286 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8051.8837 -8051.8837 -8127.5916 -8127.5916 292.99755 292.99755 23602.086 23602.086 -51.711463 -51.711463 171000 -8047.7736 -8047.7736 -8125.7288 -8125.7288 301.69474 301.69474 23611.716 23611.716 -603.19995 -603.19995 Loop time of 41.4341 on 1 procs for 1000 steps with 2000 atoms Performance: 2.085 ns/day, 11.509 hours/ns, 24.135 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.866 | 40.866 | 40.866 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12606 | 0.12606 | 0.12606 | 0.0 | 0.30 Output | 0.00016927 | 0.00016927 | 0.00016927 | 0.0 | 0.00 Modify | 0.37531 | 0.37531 | 0.37531 | 0.0 | 0.91 Other | | 0.06611 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137018.0 ave 137018 max 137018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137018 Ave neighs/atom = 68.509000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.882404008833, Press = 0.0677490574328729 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8047.7736 -8047.7736 -8125.7288 -8125.7288 301.69474 301.69474 23611.716 23611.716 -603.19995 -603.19995 172000 -8050.8536 -8050.8536 -8125.8918 -8125.8918 290.40554 290.40554 23608.914 23608.914 -519.49352 -519.49352 Loop time of 41.8963 on 1 procs for 1000 steps with 2000 atoms Performance: 2.062 ns/day, 11.638 hours/ns, 23.868 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.318 | 41.318 | 41.318 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12708 | 0.12708 | 0.12708 | 0.0 | 0.30 Output | 0.0002606 | 0.0002606 | 0.0002606 | 0.0 | 0.00 Modify | 0.38333 | 0.38333 | 0.38333 | 0.0 | 0.91 Other | | 0.06794 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136958.0 ave 136958 max 136958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136958 Ave neighs/atom = 68.479000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885526451244, Press = 0.0979896150132478 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8050.8536 -8050.8536 -8125.8918 -8125.8918 290.40554 290.40554 23608.914 23608.914 -519.49352 -519.49352 173000 -8050.5008 -8050.5008 -8125.9413 -8125.9413 291.96268 291.96268 23610.089 23610.089 -653.20111 -653.20111 Loop time of 41.4909 on 1 procs for 1000 steps with 2000 atoms Performance: 2.082 ns/day, 11.525 hours/ns, 24.102 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.923 | 40.923 | 40.923 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12611 | 0.12611 | 0.12611 | 0.0 | 0.30 Output | 0.00015663 | 0.00015663 | 0.00015663 | 0.0 | 0.00 Modify | 0.37505 | 0.37505 | 0.37505 | 0.0 | 0.90 Other | | 0.06695 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137018.0 ave 137018 max 137018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137018 Ave neighs/atom = 68.509000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904200213424, Press = 0.105654427218691 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8050.5008 -8050.5008 -8125.9413 -8125.9413 291.96268 291.96268 23610.089 23610.089 -653.20111 -653.20111 174000 -8047.6528 -8047.6528 -8125.3969 -8125.3969 300.87758 300.87758 23601.622 23601.622 304.53976 304.53976 Loop time of 40.087 on 1 procs for 1000 steps with 2000 atoms Performance: 2.155 ns/day, 11.135 hours/ns, 24.946 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.539 | 39.539 | 39.539 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12331 | 0.12331 | 0.12331 | 0.0 | 0.31 Output | 0.00015516 | 0.00015516 | 0.00015516 | 0.0 | 0.00 Modify | 0.35863 | 0.35863 | 0.35863 | 0.0 | 0.89 Other | | 0.06583 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137039.0 ave 137039 max 137039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137039 Ave neighs/atom = 68.519500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9124734282, Press = 0.338299900549914 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8047.6528 -8047.6528 -8125.3969 -8125.3969 300.87758 300.87758 23601.622 23601.622 304.53976 304.53976 175000 -8051.9814 -8051.9814 -8127.7709 -8127.7709 293.31327 293.31327 23581.819 23581.819 1951.1078 1951.1078 Loop time of 40.2904 on 1 procs for 1000 steps with 2000 atoms Performance: 2.144 ns/day, 11.192 hours/ns, 24.820 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.741 | 39.741 | 39.741 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12309 | 0.12309 | 0.12309 | 0.0 | 0.31 Output | 0.0001544 | 0.0001544 | 0.0001544 | 0.0 | 0.00 Modify | 0.36019 | 0.36019 | 0.36019 | 0.0 | 0.89 Other | | 0.06572 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137088.0 ave 137088 max 137088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137088 Ave neighs/atom = 68.544000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.923576828733, Press = 0.23986378890055 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8051.9814 -8051.9814 -8127.7709 -8127.7709 293.31327 293.31327 23581.819 23581.819 1951.1078 1951.1078 176000 -8050.5988 -8050.5988 -8126.6045 -8126.6045 294.15012 294.15012 23574.396 23574.396 2750.4463 2750.4463 Loop time of 40.8239 on 1 procs for 1000 steps with 2000 atoms Performance: 2.116 ns/day, 11.340 hours/ns, 24.495 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.267 | 40.267 | 40.267 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12355 | 0.12355 | 0.12355 | 0.0 | 0.30 Output | 0.00019997 | 0.00019997 | 0.00019997 | 0.0 | 0.00 Modify | 0.36731 | 0.36731 | 0.36731 | 0.0 | 0.90 Other | | 0.06601 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433.00 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137055.0 ave 137055 max 137055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137055 Ave neighs/atom = 68.527500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.925079904536, Press = 0.0604900248600556 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8050.5988 -8050.5988 -8126.6045 -8126.6045 294.15012 294.15012 23574.396 23574.396 2750.4463 2750.4463 177000 -8049.12 -8049.12 -8127.1787 -8127.1787 302.09522 302.09522 23583.146 23583.146 1877.6611 1877.6611 Loop time of 40.354 on 1 procs for 1000 steps with 2000 atoms Performance: 2.141 ns/day, 11.209 hours/ns, 24.781 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.805 | 39.805 | 39.805 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1228 | 0.1228 | 0.1228 | 0.0 | 0.30 Output | 0.00016276 | 0.00016276 | 0.00016276 | 0.0 | 0.00 Modify | 0.36033 | 0.36033 | 0.36033 | 0.0 | 0.89 Other | | 0.06619 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137056.0 ave 137056 max 137056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137056 Ave neighs/atom = 68.528000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921303932657, Press = -0.255140774826761 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8049.12 -8049.12 -8127.1787 -8127.1787 302.09522 302.09522 23583.146 23583.146 1877.6611 1877.6611 178000 -8051.6201 -8051.6201 -8127.3139 -8127.3139 292.94288 292.94288 23609.12 23609.12 -533.00863 -533.00863 Loop time of 40.4652 on 1 procs for 1000 steps with 2000 atoms Performance: 2.135 ns/day, 11.240 hours/ns, 24.713 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.913 | 39.913 | 39.913 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12306 | 0.12306 | 0.12306 | 0.0 | 0.30 Output | 0.00015638 | 0.00015638 | 0.00015638 | 0.0 | 0.00 Modify | 0.36258 | 0.36258 | 0.36258 | 0.0 | 0.90 Other | | 0.06606 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137033.0 ave 137033 max 137033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137033 Ave neighs/atom = 68.516500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928455773871, Press = -0.421787406126511 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8051.6201 -8051.6201 -8127.3139 -8127.3139 292.94288 292.94288 23609.12 23609.12 -533.00863 -533.00863 179000 -8048.2802 -8048.2802 -8125.2531 -8125.2531 297.89293 297.89293 23630.93 23630.93 -2318.4933 -2318.4933 Loop time of 41.0549 on 1 procs for 1000 steps with 2000 atoms Performance: 2.104 ns/day, 11.404 hours/ns, 24.358 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.493 | 40.493 | 40.493 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12472 | 0.12472 | 0.12472 | 0.0 | 0.30 Output | 0.00015538 | 0.00015538 | 0.00015538 | 0.0 | 0.00 Modify | 0.37064 | 0.37064 | 0.37064 | 0.0 | 0.90 Other | | 0.06598 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137015.0 ave 137015 max 137015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137015 Ave neighs/atom = 68.507500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.93576352843, Press = -0.157886665854221 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8048.2802 -8048.2802 -8125.2531 -8125.2531 297.89293 297.89293 23630.93 23630.93 -2318.4933 -2318.4933 180000 -8050.4666 -8050.4666 -8125.6805 -8125.6805 291.08538 291.08538 23620.735 23620.735 -1463.453 -1463.453 Loop time of 41.8241 on 1 procs for 1000 steps with 2000 atoms Performance: 2.066 ns/day, 11.618 hours/ns, 23.910 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.249 | 41.249 | 41.249 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12702 | 0.12702 | 0.12702 | 0.0 | 0.30 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.38112 | 0.38112 | 0.38112 | 0.0 | 0.91 Other | | 0.06636 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136962.0 ave 136962 max 136962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136962 Ave neighs/atom = 68.481000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.93843802132, Press = 0.0796753055331787 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8050.4666 -8050.4666 -8125.6805 -8125.6805 291.08538 291.08538 23620.735 23620.735 -1463.453 -1463.453 181000 -8049.0035 -8049.0035 -8124.9766 -8124.9766 294.02383 294.02383 23611.878 23611.878 -634.72249 -634.72249 Loop time of 40.2355 on 1 procs for 1000 steps with 2000 atoms Performance: 2.147 ns/day, 11.177 hours/ns, 24.854 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.69 | 39.69 | 39.69 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12188 | 0.12188 | 0.12188 | 0.0 | 0.30 Output | 0.00015386 | 0.00015386 | 0.00015386 | 0.0 | 0.00 Modify | 0.35772 | 0.35772 | 0.35772 | 0.0 | 0.89 Other | | 0.06598 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136964.0 ave 136964 max 136964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136964 Ave neighs/atom = 68.482000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941379585224, Press = 0.17188246578428 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8049.0035 -8049.0035 -8124.9766 -8124.9766 294.02383 294.02383 23611.878 23611.878 -634.72249 -634.72249 182000 -8052.8186 -8052.8186 -8128.0418 -8128.0418 291.12148 291.12148 23600.739 23600.739 122.80396 122.80396 Loop time of 41.6792 on 1 procs for 1000 steps with 2000 atoms Performance: 2.073 ns/day, 11.578 hours/ns, 23.993 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.109 | 41.109 | 41.109 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1265 | 0.1265 | 0.1265 | 0.0 | 0.30 Output | 0.00024661 | 0.00024661 | 0.00024661 | 0.0 | 0.00 Modify | 0.37804 | 0.37804 | 0.37804 | 0.0 | 0.91 Other | | 0.06575 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137084.0 ave 137084 max 137084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137084 Ave neighs/atom = 68.542000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.939748879627, Press = 0.260534534748822 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8052.8186 -8052.8186 -8128.0418 -8128.0418 291.12148 291.12148 23600.739 23600.739 122.80396 122.80396 183000 -8050.059 -8050.059 -8125.8684 -8125.8684 293.39025 293.39025 23572.806 23572.806 2794.8682 2794.8682 Loop time of 41.3917 on 1 procs for 1000 steps with 2000 atoms Performance: 2.087 ns/day, 11.498 hours/ns, 24.159 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.826 | 40.826 | 40.826 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12506 | 0.12506 | 0.12506 | 0.0 | 0.30 Output | 0.00015626 | 0.00015626 | 0.00015626 | 0.0 | 0.00 Modify | 0.37483 | 0.37483 | 0.37483 | 0.0 | 0.91 Other | | 0.06541 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136993.0 ave 136993 max 136993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136993 Ave neighs/atom = 68.496500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.94093937512, Press = 0.339368185931507 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8050.059 -8050.059 -8125.8684 -8125.8684 293.39025 293.39025 23572.806 23572.806 2794.8682 2794.8682 184000 -8049.0863 -8049.0863 -8125.8582 -8125.8582 297.11505 297.11505 23556.16 23556.16 4505.6124 4505.6124 Loop time of 40.8151 on 1 procs for 1000 steps with 2000 atoms Performance: 2.117 ns/day, 11.338 hours/ns, 24.501 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.257 | 40.257 | 40.257 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12491 | 0.12491 | 0.12491 | 0.0 | 0.31 Output | 0.00015549 | 0.00015549 | 0.00015549 | 0.0 | 0.00 Modify | 0.36717 | 0.36717 | 0.36717 | 0.0 | 0.90 Other | | 0.06593 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137088.0 ave 137088 max 137088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137088 Ave neighs/atom = 68.544000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.943451145527, Press = 0.0264904197738641 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8049.0863 -8049.0863 -8125.8582 -8125.8582 297.11505 297.11505 23556.16 23556.16 4505.6124 4505.6124 185000 -8047.9109 -8047.9109 -8125.5788 -8125.5788 300.58285 300.58285 23585.499 23585.499 1791.165 1791.165 Loop time of 41.6321 on 1 procs for 1000 steps with 2000 atoms Performance: 2.075 ns/day, 11.564 hours/ns, 24.020 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.063 | 41.063 | 41.063 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12685 | 0.12685 | 0.12685 | 0.0 | 0.30 Output | 0.00015443 | 0.00015443 | 0.00015443 | 0.0 | 0.00 Modify | 0.37577 | 0.37577 | 0.37577 | 0.0 | 0.90 Other | | 0.06641 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137145.0 ave 137145 max 137145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137145 Ave neighs/atom = 68.572500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.952595843431, Press = -0.205527566779489 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8047.9109 -8047.9109 -8125.5788 -8125.5788 300.58285 300.58285 23585.499 23585.499 1791.165 1791.165 186000 -8051.9839 -8051.9839 -8126.7219 -8126.7219 289.24352 289.24352 23606.957 23606.957 -346.7015 -346.7015 Loop time of 40.8062 on 1 procs for 1000 steps with 2000 atoms Performance: 2.117 ns/day, 11.335 hours/ns, 24.506 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.251 | 40.251 | 40.251 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12378 | 0.12378 | 0.12378 | 0.0 | 0.30 Output | 0.00015233 | 0.00015233 | 0.00015233 | 0.0 | 0.00 Modify | 0.36588 | 0.36588 | 0.36588 | 0.0 | 0.90 Other | | 0.06588 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137043.0 ave 137043 max 137043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137043 Ave neighs/atom = 68.521500 Neighbor list builds = 0 Dangerous builds = 0 23603.879957682 LAMMPS calculation completed