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. Lattice spacing in x,y,z = 4.0729350 4.0729350 4.0729350 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.729350 40.729350 40.729350) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.729350 40.729350 40.729350) create_atoms CPU = 0.006 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 67565.1043772862 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/MO_774911580446_000#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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15578.806 -15578.806 -15720 -15720 273.15 273.15 67565.104 67565.104 2232.1031 2232.1031 1000 -15429.527 -15429.527 -15575.097 -15575.097 281.61421 281.61421 68589.755 68589.755 5.7987312 5.7987312 Loop time of 200.441 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.678 hours/ns, 4.989 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 | 199.5 | 199.5 | 199.5 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15217 | 0.15217 | 0.15217 | 0.0 | 0.08 Output | 0.00022413 | 0.00022413 | 0.00022413 | 0.0 | 0.00 Modify | 0.69094 | 0.69094 | 0.69094 | 0.0 | 0.34 Other | | 0.09797 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15429.527 -15429.527 -15575.097 -15575.097 281.61421 281.61421 68589.755 68589.755 5.7987312 5.7987312 2000 -15440.36 -15440.36 -15582.134 -15582.134 274.27139 274.27139 68571.611 68571.611 -285.8643 -285.8643 Loop time of 195.026 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.174 hours/ns, 5.128 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 | 194.1 | 194.1 | 194.1 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14967 | 0.14967 | 0.14967 | 0.0 | 0.08 Output | 0.00021497 | 0.00021497 | 0.00021497 | 0.0 | 0.00 Modify | 0.68192 | 0.68192 | 0.68192 | 0.0 | 0.35 Other | | 0.09857 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271564.0 ave 271564 max 271564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271564 Ave neighs/atom = 67.891000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15440.36 -15440.36 -15582.134 -15582.134 274.27139 274.27139 68571.611 68571.611 -285.8643 -285.8643 3000 -15437.276 -15437.276 -15582.064 -15582.064 280.10286 280.10286 68598.608 68598.608 -1032.2046 -1032.2046 Loop time of 214.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.545 hours/ns, 4.665 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 | 213.31 | 213.31 | 213.31 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16395 | 0.16395 | 0.16395 | 0.0 | 0.08 Output | 0.0002181 | 0.0002181 | 0.0002181 | 0.0 | 0.00 Modify | 0.77991 | 0.77991 | 0.77991 | 0.0 | 0.36 Other | | 0.1037 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272144.0 ave 272144 max 272144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272144 Ave neighs/atom = 68.036000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15416.916 -15416.916 -15572.728 -15572.728 301.42936 301.42936 68650.46 68650.46 -847.31891 -847.31891 4000 -15419.259 -15419.259 -15571.987 -15571.987 295.46319 295.46319 68595.816 68595.816 646.25369 646.25369 Loop time of 218.449 on 1 procs for 1000 steps with 4000 atoms Performance: 0.396 ns/day, 60.680 hours/ns, 4.578 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 | 217.38 | 217.38 | 217.38 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1642 | 0.1642 | 0.1642 | 0.0 | 0.08 Output | 0.00025989 | 0.00025989 | 0.00025989 | 0.0 | 0.00 Modify | 0.79781 | 0.79781 | 0.79781 | 0.0 | 0.37 Other | | 0.1058 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270878.0 ave 270878 max 270878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270878 Ave neighs/atom = 67.719500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15419.259 -15419.259 -15571.987 -15571.987 295.46319 295.46319 68595.816 68595.816 646.25369 646.25369 5000 -15419.683 -15419.683 -15573.713 -15573.713 297.98135 297.98135 68573.644 68573.644 1024.4723 1024.4723 Loop time of 221.022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.395 hours/ns, 4.524 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 | 219.93 | 219.93 | 219.93 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16535 | 0.16535 | 0.16535 | 0.0 | 0.07 Output | 0.0001791 | 0.0001791 | 0.0001791 | 0.0 | 0.00 Modify | 0.81614 | 0.81614 | 0.81614 | 0.0 | 0.37 Other | | 0.1059 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271592.0 ave 271592 max 271592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271592 Ave neighs/atom = 67.898000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 289.732492358106, Press = -120.865289179002 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15419.683 -15419.683 -15573.713 -15573.713 297.98135 297.98135 68573.644 68573.644 1024.4723 1024.4723 6000 -15415.394 -15415.394 -15569.499 -15569.499 298.12531 298.12531 68624.016 68624.016 403.17655 403.17655 Loop time of 219.771 on 1 procs for 1000 steps with 4000 atoms Performance: 0.393 ns/day, 61.047 hours/ns, 4.550 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 | 218.67 | 218.67 | 218.67 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16595 | 0.16595 | 0.16595 | 0.0 | 0.08 Output | 0.00023115 | 0.00023115 | 0.00023115 | 0.0 | 0.00 Modify | 0.83049 | 0.83049 | 0.83049 | 0.0 | 0.38 Other | | 0.1052 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271454.0 ave 271454 max 271454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271454 Ave neighs/atom = 67.863500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.637224776861, Press = 14.1291212060429 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15415.394 -15415.394 -15569.499 -15569.499 298.12531 298.12531 68624.016 68624.016 403.17655 403.17655 7000 -15416.364 -15416.364 -15569.5 -15569.5 296.25159 296.25159 68620.783 68620.783 516.03746 516.03746 Loop time of 219.937 on 1 procs for 1000 steps with 4000 atoms Performance: 0.393 ns/day, 61.094 hours/ns, 4.547 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 | 218.83 | 218.83 | 218.83 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16494 | 0.16494 | 0.16494 | 0.0 | 0.07 Output | 0.00023825 | 0.00023825 | 0.00023825 | 0.0 | 0.00 Modify | 0.83278 | 0.83278 | 0.83278 | 0.0 | 0.38 Other | | 0.1061 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271082.0 ave 271082 max 271082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271082 Ave neighs/atom = 67.770500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.085555864648, Press = -8.28700418568595 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15416.364 -15416.364 -15569.5 -15569.5 296.25159 296.25159 68620.783 68620.783 516.03746 516.03746 8000 -15422.472 -15422.472 -15573.66 -15573.66 292.48214 292.48214 68617.765 68617.765 -29.557686 -29.557686 Loop time of 194.426 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.007 hours/ns, 5.143 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 | 193.48 | 193.48 | 193.48 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14952 | 0.14952 | 0.14952 | 0.0 | 0.08 Output | 0.00017597 | 0.00017597 | 0.00017597 | 0.0 | 0.00 Modify | 0.69747 | 0.69747 | 0.69747 | 0.0 | 0.36 Other | | 0.09516 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271132.0 ave 271132 max 271132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271132 Ave neighs/atom = 67.783000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.1178292787, Press = -3.54102862324226 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15422.472 -15422.472 -15573.66 -15573.66 292.48214 292.48214 68617.765 68617.765 -29.557686 -29.557686 9000 -15417.113 -15417.113 -15571.45 -15571.45 298.57501 298.57501 68650.984 68650.984 -490.87559 -490.87559 Loop time of 221.011 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.392 hours/ns, 4.525 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 | 219.9 | 219.9 | 219.9 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16553 | 0.16553 | 0.16553 | 0.0 | 0.07 Output | 0.00017941 | 0.00017941 | 0.00017941 | 0.0 | 0.00 Modify | 0.83658 | 0.83658 | 0.83658 | 0.0 | 0.38 Other | | 0.1057 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271436.0 ave 271436 max 271436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271436 Ave neighs/atom = 67.859000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.916474220271, Press = -1.21952667057738 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15417.113 -15417.113 -15571.45 -15571.45 298.57501 298.57501 68650.984 68650.984 -490.87559 -490.87559 10000 -15418.577 -15418.577 -15571.993 -15571.993 296.793 296.793 68579.005 68579.005 1303.7754 1303.7754 Loop time of 221.731 on 1 procs for 1000 steps with 4000 atoms Performance: 0.390 ns/day, 61.592 hours/ns, 4.510 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 | 220.61 | 220.61 | 220.61 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16877 | 0.16877 | 0.16877 | 0.0 | 0.08 Output | 0.00017781 | 0.00017781 | 0.00017781 | 0.0 | 0.00 Modify | 0.84488 | 0.84488 | 0.84488 | 0.0 | 0.38 Other | | 0.1057 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270834.0 ave 270834 max 270834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270834 Ave neighs/atom = 67.708500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.967081608702, Press = -1.46115143521292 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15418.577 -15418.577 -15571.993 -15571.993 296.793 296.793 68579.005 68579.005 1303.7754 1303.7754 11000 -15422.517 -15422.517 -15573.187 -15573.187 291.48085 291.48085 68638.168 68638.168 -657.1132 -657.1132 Loop time of 203.812 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.615 hours/ns, 4.906 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 | 202.82 | 202.82 | 202.82 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15423 | 0.15423 | 0.15423 | 0.0 | 0.08 Output | 0.00017546 | 0.00017546 | 0.00017546 | 0.0 | 0.00 Modify | 0.7435 | 0.7435 | 0.7435 | 0.0 | 0.36 Other | | 0.09938 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271456.0 ave 271456 max 271456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271456 Ave neighs/atom = 67.864000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.630529845964, Press = 2.40074800232774 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15422.517 -15422.517 -15573.187 -15573.187 291.48085 291.48085 68638.168 68638.168 -657.1132 -657.1132 12000 -15419.069 -15419.069 -15570.646 -15570.646 293.23703 293.23703 68573.984 68573.984 1562.2696 1562.2696 Loop time of 189.377 on 1 procs for 1000 steps with 4000 atoms Performance: 0.456 ns/day, 52.605 hours/ns, 5.280 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 | 188.46 | 188.46 | 188.46 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14451 | 0.14451 | 0.14451 | 0.0 | 0.08 Output | 0.00021855 | 0.00021855 | 0.00021855 | 0.0 | 0.00 Modify | 0.67063 | 0.67063 | 0.67063 | 0.0 | 0.35 Other | | 0.09699 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271186.0 ave 271186 max 271186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271186 Ave neighs/atom = 67.796500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.664966887298, Press = -2.81856313075392 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15419.069 -15419.069 -15570.646 -15570.646 293.23703 293.23703 68573.984 68573.984 1562.2696 1562.2696 13000 -15416.811 -15416.811 -15566.193 -15566.193 288.9878 288.9878 68731.414 68731.414 -1881.0105 -1881.0105 Loop time of 191.839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.289 hours/ns, 5.213 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 | 190.91 | 190.91 | 190.91 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14717 | 0.14717 | 0.14717 | 0.0 | 0.08 Output | 0.00017765 | 0.00017765 | 0.00017765 | 0.0 | 0.00 Modify | 0.68475 | 0.68475 | 0.68475 | 0.0 | 0.36 Other | | 0.09435 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271672.0 ave 271672 max 271672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271672 Ave neighs/atom = 67.918000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.702430008445, Press = -4.66292381936743 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15416.811 -15416.811 -15566.193 -15566.193 288.9878 288.9878 68731.414 68731.414 -1881.0105 -1881.0105 14000 -15420.04 -15420.04 -15571.284 -15571.284 292.59244 292.59244 68595.293 68595.293 754.58211 754.58211 Loop time of 188.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.303 hours/ns, 5.311 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 | 187.38 | 187.38 | 187.38 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14658 | 0.14658 | 0.14658 | 0.0 | 0.08 Output | 0.00017975 | 0.00017975 | 0.00017975 | 0.0 | 0.00 Modify | 0.66839 | 0.66839 | 0.66839 | 0.0 | 0.35 Other | | 0.09375 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270108.0 ave 270108 max 270108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270108 Ave neighs/atom = 67.527000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839359450966, Press = 0.694536343018144 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15420.04 -15420.04 -15571.284 -15571.284 292.59244 292.59244 68595.293 68595.293 754.58211 754.58211 15000 -15414.043 -15414.043 -15566.989 -15566.989 295.88538 295.88121 68742.131 68742.131 372.05452 372.05452 Loop time of 189.005 on 1 procs for 1000 steps with 4000 atoms Performance: 0.457 ns/day, 52.502 hours/ns, 5.291 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 | 188.1 | 188.1 | 188.1 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14248 | 0.14248 | 0.14248 | 0.0 | 0.08 Output | 0.00048817 | 0.00048817 | 0.00048817 | 0.0 | 0.00 Modify | 0.66358 | 0.66358 | 0.66358 | 0.0 | 0.35 Other | | 0.09681 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269686.0 ave 269686 max 269686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269686 Ave neighs/atom = 67.421500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.771890753132, Press = -0.178516040472488 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15377.449 -15377.449 -15549.602 -15549.602 333.04121 333.04121 68742.131 68742.131 372.05452 372.05452 16000 -15380.857 -15380.857 -15552.451 -15552.451 331.961 331.961 68768.09 68768.09 -835.52387 -835.52387 Loop time of 220.827 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.341 hours/ns, 4.528 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 | 219.73 | 219.73 | 219.73 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16556 | 0.16556 | 0.16556 | 0.0 | 0.07 Output | 0.00028342 | 0.00028342 | 0.00028342 | 0.0 | 0.00 Modify | 0.8219 | 0.8219 | 0.8219 | 0.0 | 0.37 Other | | 0.1049 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269664.0 ave 269664 max 269664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269664 Ave neighs/atom = 67.416000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.806804884468, Press = -1.73984205784758 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15380.857 -15380.857 -15552.451 -15552.451 331.961 331.961 68768.09 68768.09 -835.52387 -835.52387 17000 -15371.265 -15371.265 -15549.754 -15549.754 345.29892 345.29892 68683.101 68683.101 1984.0578 1984.0578 Loop time of 200.804 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.779 hours/ns, 4.980 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 | 199.83 | 199.83 | 199.83 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15366 | 0.15366 | 0.15366 | 0.0 | 0.08 Output | 0.00019483 | 0.00019483 | 0.00019483 | 0.0 | 0.00 Modify | 0.72475 | 0.72475 | 0.72475 | 0.0 | 0.36 Other | | 0.09732 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269512.0 ave 269512 max 269512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269512 Ave neighs/atom = 67.378000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.776908184767, Press = -4.23340512413065 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15371.265 -15371.265 -15549.754 -15549.754 345.29892 345.29892 68683.101 68683.101 1984.0578 1984.0578 18000 -15379.316 -15379.316 -15551.726 -15551.726 333.53985 333.53985 68748.15 68748.15 -223.11727 -223.11727 Loop time of 196.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.647 hours/ns, 5.083 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 | 195.78 | 195.78 | 195.78 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14881 | 0.14881 | 0.14881 | 0.0 | 0.08 Output | 0.00017725 | 0.00017725 | 0.00017725 | 0.0 | 0.00 Modify | 0.7025 | 0.7025 | 0.7025 | 0.0 | 0.36 Other | | 0.09783 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270074.0 ave 270074 max 270074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270074 Ave neighs/atom = 67.518500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.852034801076, Press = -0.0970895802427745 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15379.316 -15379.316 -15551.726 -15551.726 333.53985 333.53985 68748.15 68748.15 -223.11727 -223.11727 19000 -15377.807 -15377.807 -15549.211 -15549.211 331.59172 331.59172 68810.594 68810.594 -1357.9149 -1357.9149 Loop time of 222.969 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 61.936 hours/ns, 4.485 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 | 221.86 | 221.86 | 221.86 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16724 | 0.16724 | 0.16724 | 0.0 | 0.08 Output | 0.00027402 | 0.00027402 | 0.00027402 | 0.0 | 0.00 Modify | 0.83501 | 0.83501 | 0.83501 | 0.0 | 0.37 Other | | 0.1058 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269494.0 ave 269494 max 269494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269494 Ave neighs/atom = 67.373500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.781558275036, Press = -2.26481254787708 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15377.807 -15377.807 -15549.211 -15549.211 331.59172 331.59172 68810.594 68810.594 -1357.9149 -1357.9149 20000 -15382.202 -15382.202 -15554.194 -15554.194 332.72981 332.72981 68715.273 68715.273 259.85473 259.85473 Loop time of 222.359 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.766 hours/ns, 4.497 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 | 221.24 | 221.24 | 221.24 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16666 | 0.16666 | 0.16666 | 0.0 | 0.07 Output | 0.00023367 | 0.00023367 | 0.00023367 | 0.0 | 0.00 Modify | 0.8444 | 0.8444 | 0.8444 | 0.0 | 0.38 Other | | 0.106 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268948.0 ave 268948 max 268948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268948 Ave neighs/atom = 67.237000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.754290696908, Press = -0.99024325988619 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15382.202 -15382.202 -15554.194 -15554.194 332.72981 332.72981 68715.273 68715.273 259.85473 259.85473 21000 -15375.288 -15375.288 -15550.108 -15550.108 338.20218 338.20218 68726.831 68726.831 576.8984 576.8984 Loop time of 198.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.219 hours/ns, 5.030 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 | 197.83 | 197.83 | 197.83 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15205 | 0.15205 | 0.15205 | 0.0 | 0.08 Output | 0.0001784 | 0.0001784 | 0.0001784 | 0.0 | 0.00 Modify | 0.70924 | 0.70924 | 0.70924 | 0.0 | 0.36 Other | | 0.0954 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270028.0 ave 270028 max 270028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270028 Ave neighs/atom = 67.507000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.651665422112, Press = 0.154334719842773 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15375.288 -15375.288 -15550.108 -15550.108 338.20218 338.20218 68726.831 68726.831 576.8984 576.8984 22000 -15384.894 -15384.894 -15554.039 -15554.039 327.22292 327.22292 68660.413 68660.413 1791.7974 1791.7974 Loop time of 201.071 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.853 hours/ns, 4.973 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 | 200.09 | 200.09 | 200.09 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15543 | 0.15543 | 0.15543 | 0.0 | 0.08 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.72619 | 0.72619 | 0.72619 | 0.0 | 0.36 Other | | 0.09711 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269644.0 ave 269644 max 269644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269644 Ave neighs/atom = 67.411000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.568794976647, Press = 2.46709356478546 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15384.894 -15384.894 -15554.039 -15554.039 327.22292 327.22292 68660.413 68660.413 1791.7974 1791.7974 23000 -15375.023 -15375.023 -15548.919 -15548.919 336.41338 336.41338 68824.221 68824.221 -1812.6338 -1812.6338 Loop time of 193.437 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.733 hours/ns, 5.170 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 | 192.51 | 192.51 | 192.51 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14917 | 0.14917 | 0.14917 | 0.0 | 0.08 Output | 0.00017871 | 0.00017871 | 0.00017871 | 0.0 | 0.00 Modify | 0.6854 | 0.6854 | 0.6854 | 0.0 | 0.35 Other | | 0.09407 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270420.0 ave 270420 max 270420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270420 Ave neighs/atom = 67.605000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.506475726388, Press = 0.388733717010628 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15375.023 -15375.023 -15548.919 -15548.919 336.41338 336.41338 68824.221 68824.221 -1812.6338 -1812.6338 24000 -15381.767 -15381.767 -15554.151 -15554.151 333.48884 333.48884 68724.366 68724.366 298.92125 298.92125 Loop time of 189.678 on 1 procs for 1000 steps with 4000 atoms Performance: 0.456 ns/day, 52.688 hours/ns, 5.272 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 | 188.77 | 188.77 | 188.77 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14809 | 0.14809 | 0.14809 | 0.0 | 0.08 Output | 0.00023331 | 0.00023331 | 0.00023331 | 0.0 | 0.00 Modify | 0.66859 | 0.66859 | 0.66859 | 0.0 | 0.35 Other | | 0.09264 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268964.0 ave 268964 max 268964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268964 Ave neighs/atom = 67.241000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.500950954888, Press = -1.92175312562356 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15381.767 -15381.767 -15554.151 -15554.151 333.48884 333.48884 68724.366 68724.366 298.92125 298.92125 25000 -15377.543 -15377.543 -15551.542 -15551.542 336.61125 336.61125 68775.851 68775.851 -747.51813 -747.51813 Loop time of 189.945 on 1 procs for 1000 steps with 4000 atoms Performance: 0.455 ns/day, 52.762 hours/ns, 5.265 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 | 189.03 | 189.03 | 189.03 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14806 | 0.14806 | 0.14806 | 0.0 | 0.08 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.66978 | 0.66978 | 0.66978 | 0.0 | 0.35 Other | | 0.09253 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269754.0 ave 269754 max 269754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269754 Ave neighs/atom = 67.438500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.410752680972, Press = 0.600698945399992 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15377.543 -15377.543 -15551.542 -15551.542 336.61125 336.61125 68775.851 68775.851 -747.51813 -747.51813 26000 -15376.666 -15376.666 -15552.517 -15552.517 340.19551 340.19551 68780.424 68780.424 -974.62577 -974.62577 Loop time of 189.382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.456 ns/day, 52.606 hours/ns, 5.280 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 | 188.48 | 188.48 | 188.48 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14707 | 0.14707 | 0.14707 | 0.0 | 0.08 Output | 0.00017849 | 0.00017849 | 0.00017849 | 0.0 | 0.00 Modify | 0.66563 | 0.66563 | 0.66563 | 0.0 | 0.35 Other | | 0.09356 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269420.0 ave 269420 max 269420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269420 Ave neighs/atom = 67.355000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382274745861, Press = -1.61862816572001 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15376.666 -15376.666 -15552.517 -15552.517 340.19551 340.19551 68780.424 68780.424 -974.62577 -974.62577 27000 -15376.666 -15376.666 -15550.152 -15550.152 335.62088 335.62088 68748.228 68748.228 -42.565288 -42.565288 Loop time of 188.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.458 ns/day, 52.425 hours/ns, 5.299 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 | 187.83 | 187.83 | 187.83 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14338 | 0.14338 | 0.14338 | 0.0 | 0.08 Output | 0.00017821 | 0.00017821 | 0.00017821 | 0.0 | 0.00 Modify | 0.66262 | 0.66262 | 0.66262 | 0.0 | 0.35 Other | | 0.09646 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269550.0 ave 269550 max 269550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269550 Ave neighs/atom = 67.387500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.276210374984, Press = -2.55157643701192 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15376.666 -15376.666 -15550.152 -15550.152 335.62088 335.62088 68748.228 68748.228 -42.565288 -42.565288 28000 -15378.408 -15378.408 -15551.887 -15551.887 335.60752 335.60752 68698.366 68698.366 1163.698 1163.698 Loop time of 188.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.458 ns/day, 52.386 hours/ns, 5.303 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 | 187.69 | 187.69 | 187.69 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14268 | 0.14268 | 0.14268 | 0.0 | 0.08 Output | 0.0001791 | 0.0001791 | 0.0001791 | 0.0 | 0.00 Modify | 0.66225 | 0.66225 | 0.66225 | 0.0 | 0.35 Other | | 0.09661 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269482.0 ave 269482 max 269482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269482 Ave neighs/atom = 67.370500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.221508136896, Press = -0.712699133159216 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15378.408 -15378.408 -15551.887 -15551.887 335.60752 335.60752 68698.366 68698.366 1163.698 1163.698 29000 -15374.544 -15374.544 -15550.221 -15550.221 339.85796 339.85796 68744.539 68744.539 305.83432 305.83432 Loop time of 222.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.689 hours/ns, 4.503 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 | 220.98 | 220.98 | 220.98 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16488 | 0.16488 | 0.16488 | 0.0 | 0.07 Output | 0.00023625 | 0.00023625 | 0.00023625 | 0.0 | 0.00 Modify | 0.82892 | 0.82892 | 0.82892 | 0.0 | 0.37 Other | | 0.1063 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269846.0 ave 269846 max 269846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269846 Ave neighs/atom = 67.461500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.245239558989, Press = 0.636991834649885 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15422.767 -15422.767 -15571.939 -15571.939 288.58335 288.58335 68614.11 68614.11 228.67663 228.67663 30000 -15420.17 -15420.17 -15570.197 -15570.197 290.23663 290.23663 68618.945 68618.945 372.58669 372.58669 Loop time of 189.043 on 1 procs for 1000 steps with 4000 atoms Performance: 0.457 ns/day, 52.512 hours/ns, 5.290 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 | 188.13 | 188.13 | 188.13 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14892 | 0.14892 | 0.14892 | 0.0 | 0.08 Output | 0.00017951 | 0.00017951 | 0.00017951 | 0.0 | 0.00 Modify | 0.6731 | 0.6731 | 0.6731 | 0.0 | 0.36 Other | | 0.09346 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271426.0 ave 271426 max 271426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271426 Ave neighs/atom = 67.856500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.392808517175, Press = -0.465153494494768 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15420.17 -15420.17 -15570.197 -15570.197 290.23663 290.23663 68618.945 68618.945 372.58669 372.58669 31000 -15422.177 -15422.177 -15569.789 -15569.789 285.56562 285.56562 68634.671 68634.671 59.787419 59.787419 Loop time of 189.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.457 ns/day, 52.530 hours/ns, 5.288 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 | 188.19 | 188.19 | 188.19 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1469 | 0.1469 | 0.1469 | 0.0 | 0.08 Output | 0.00017837 | 0.00017837 | 0.00017837 | 0.0 | 0.00 Modify | 0.67367 | 0.67367 | 0.67367 | 0.0 | 0.36 Other | | 0.09421 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271368.0 ave 271368 max 271368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271368 Ave neighs/atom = 67.842000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.367280330063, Press = -0.378577601209044 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15422.177 -15422.177 -15569.789 -15569.789 285.56562 285.56562 68634.671 68634.671 59.787419 59.787419 32000 -15417.573 -15417.573 -15569.608 -15569.608 294.12145 294.12145 68648.59 68648.59 -325.48701 -325.48701 Loop time of 189.26 on 1 procs for 1000 steps with 4000 atoms Performance: 0.457 ns/day, 52.572 hours/ns, 5.284 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 | 188.35 | 188.35 | 188.35 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14749 | 0.14749 | 0.14749 | 0.0 | 0.08 Output | 0.00017785 | 0.00017785 | 0.00017785 | 0.0 | 0.00 Modify | 0.67351 | 0.67351 | 0.67351 | 0.0 | 0.36 Other | | 0.09412 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271340.0 ave 271340 max 271340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271340 Ave neighs/atom = 67.835000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.283036867138, Press = -1.12054236156902 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15417.573 -15417.573 -15569.608 -15569.608 294.12145 294.12145 68648.59 68648.59 -325.48701 -325.48701 33000 -15422.749 -15422.749 -15572.687 -15572.687 290.0665 290.0665 68597.037 68597.037 463.68551 463.68551 Loop time of 212.923 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.145 hours/ns, 4.697 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 | 211.86 | 211.86 | 211.86 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16255 | 0.16255 | 0.16255 | 0.0 | 0.08 Output | 0.00030336 | 0.00030336 | 0.00030336 | 0.0 | 0.00 Modify | 0.79723 | 0.79723 | 0.79723 | 0.0 | 0.37 Other | | 0.1037 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271016.0 ave 271016 max 271016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271016 Ave neighs/atom = 67.754000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.268773548496, Press = 0.474428694012589 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15422.749 -15422.749 -15572.687 -15572.687 290.0665 290.0665 68597.037 68597.037 463.68551 463.68551 34000 -15417.734 -15417.734 -15569.126 -15569.126 292.87968 292.87968 68617.489 68617.489 535.48412 535.48412 Loop time of 215.808 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 59.947 hours/ns, 4.634 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 | 214.73 | 214.73 | 214.73 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16419 | 0.16419 | 0.16419 | 0.0 | 0.08 Output | 0.00029348 | 0.00029348 | 0.00029348 | 0.0 | 0.00 Modify | 0.81077 | 0.81077 | 0.81077 | 0.0 | 0.38 Other | | 0.1052 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271666.0 ave 271666 max 271666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271666 Ave neighs/atom = 67.916500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.188935769154, Press = -0.799726182135116 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15417.734 -15417.734 -15569.126 -15569.126 292.87968 292.87968 68617.489 68617.489 535.48412 535.48412 35000 -15418.492 -15418.492 -15572.371 -15572.371 297.68964 297.68964 68676.638 68676.638 -1347.6031 -1347.6031 Loop time of 198.113 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.031 hours/ns, 5.048 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 | 197.14 | 197.14 | 197.14 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15293 | 0.15293 | 0.15293 | 0.0 | 0.08 Output | 0.00022169 | 0.00022169 | 0.00022169 | 0.0 | 0.00 Modify | 0.71894 | 0.71894 | 0.71894 | 0.0 | 0.36 Other | | 0.09709 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271086.0 ave 271086 max 271086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271086 Ave neighs/atom = 67.771500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.214431159782, Press = -0.558416355824038 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15418.492 -15418.492 -15572.371 -15572.371 297.68964 297.68964 68676.638 68676.638 -1347.6031 -1347.6031 36000 -15418.746 -15418.746 -15569.11 -15569.11 290.88879 290.88879 68618.241 68618.241 604.02765 604.02765 Loop time of 208.64 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 57.956 hours/ns, 4.793 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 | 207.61 | 207.61 | 207.61 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15925 | 0.15925 | 0.15925 | 0.0 | 0.08 Output | 0.00018085 | 0.00018085 | 0.00018085 | 0.0 | 0.00 Modify | 0.77388 | 0.77388 | 0.77388 | 0.0 | 0.37 Other | | 0.1008 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270906.0 ave 270906 max 270906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270906 Ave neighs/atom = 67.726500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.16738732144, Press = -0.446275029956677 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15418.746 -15418.746 -15569.11 -15569.11 290.88879 290.88879 68618.241 68618.241 604.02765 604.02765 37000 -15420.157 -15420.157 -15568.47 -15568.47 286.92089 286.92089 68615.485 68615.485 657.31194 657.31194 Loop time of 221.747 on 1 procs for 1000 steps with 4000 atoms Performance: 0.390 ns/day, 61.596 hours/ns, 4.510 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.63 | 220.63 | 220.63 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16659 | 0.16659 | 0.16659 | 0.0 | 0.08 Output | 0.00023873 | 0.00023873 | 0.00023873 | 0.0 | 0.00 Modify | 0.84187 | 0.84187 | 0.84187 | 0.0 | 0.38 Other | | 0.107 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270906.0 ave 270906 max 270906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270906 Ave neighs/atom = 67.726500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.119582203147, Press = 0.566564819703129 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15420.157 -15420.157 -15568.47 -15568.47 286.92089 286.92089 68615.485 68615.485 657.31194 657.31194 38000 -15423.164 -15423.164 -15570.291 -15570.291 284.62604 284.62604 68660.885 68660.885 -741.57218 -741.57218 Loop time of 222.382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.773 hours/ns, 4.497 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.26 | 221.26 | 221.26 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16769 | 0.16769 | 0.16769 | 0.0 | 0.08 Output | 0.00023623 | 0.00023623 | 0.00023623 | 0.0 | 0.00 Modify | 0.84658 | 0.84658 | 0.84658 | 0.0 | 0.38 Other | | 0.1085 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270900.0 ave 270900 max 270900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270900 Ave neighs/atom = 67.725000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.113941506389, Press = -0.621303114500801 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15423.164 -15423.164 -15570.291 -15570.291 284.62604 284.62604 68660.885 68660.885 -741.57218 -741.57218 39000 -15417.924 -15417.924 -15570.842 -15570.842 295.83046 295.83046 68611.639 68611.639 567.83927 567.83927 Loop time of 222.115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.699 hours/ns, 4.502 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.99 | 220.99 | 220.99 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16885 | 0.16885 | 0.16885 | 0.0 | 0.08 Output | 0.0002335 | 0.0002335 | 0.0002335 | 0.0 | 0.00 Modify | 0.84583 | 0.84583 | 0.84583 | 0.0 | 0.38 Other | | 0.107 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270884.0 ave 270884 max 270884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270884 Ave neighs/atom = 67.721000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.138453419415, Press = -0.820330915858304 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15417.924 -15417.924 -15570.842 -15570.842 295.83046 295.83046 68611.639 68611.639 567.83927 567.83927 40000 -15420.852 -15420.852 -15572.242 -15572.242 292.87473 292.87473 68632.92 68632.92 -351.14562 -351.14562 Loop time of 206.578 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.383 hours/ns, 4.841 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 | 205.56 | 205.56 | 205.56 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1584 | 0.1584 | 0.1584 | 0.0 | 0.08 Output | 0.00017663 | 0.00017663 | 0.00017663 | 0.0 | 0.00 Modify | 0.76126 | 0.76126 | 0.76126 | 0.0 | 0.37 Other | | 0.1008 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271276.0 ave 271276 max 271276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271276 Ave neighs/atom = 67.819000 Neighbor list builds = 0 Dangerous builds = 0 68633.7440570785 LAMMPS calculation completed