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 = 5.6567473 5.6567473 5.6567473 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (56.567473 56.567473 56.567473) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (56.567473 56.567473 56.567473) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 181009.067255597 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_350526375143_004#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 = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -30543.052 -30543.052 -30804.797 -30804.797 253.15 253.15 181009.07 181009.07 1544.5505 1544.5505 1000 -30255.709 -30255.709 -30528.353 -30528.353 263.69085 263.69085 182080.7 182080.7 546.68583 546.68583 Loop time of 52.9284 on 1 procs for 1000 steps with 8000 atoms Performance: 1.632 ns/day, 14.702 hours/ns, 18.893 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 | 52.222 | 52.222 | 52.222 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046736 | 0.046736 | 0.046736 | 0.0 | 0.09 Output | 0.00020275 | 0.00020275 | 0.00020275 | 0.0 | 0.00 Modify | 0.5917 | 0.5917 | 0.5917 | 0.0 | 1.12 Other | | 0.06756 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 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 = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -30255.709 -30255.709 -30528.353 -30528.353 263.69085 263.69085 182080.7 182080.7 546.68583 546.68583 2000 -30284.912 -30284.912 -30550.831 -30550.831 257.18712 257.18712 182086.83 182086.83 271.80142 271.80142 Loop time of 58.5182 on 1 procs for 1000 steps with 8000 atoms Performance: 1.476 ns/day, 16.255 hours/ns, 17.089 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 | 57.733 | 57.733 | 57.733 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04948 | 0.04948 | 0.04948 | 0.0 | 0.08 Output | 0.00014907 | 0.00014907 | 0.00014907 | 0.0 | 0.00 Modify | 0.6613 | 0.6613 | 0.6613 | 0.0 | 1.13 Other | | 0.07445 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 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 = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -30284.912 -30284.912 -30550.831 -30550.831 257.18712 257.18712 182086.83 182086.83 271.80142 271.80142 3000 -30272.557 -30272.557 -30529.278 -30529.278 248.29087 248.29087 182258.84 182258.84 -334.50623 -334.50623 Loop time of 58.0402 on 1 procs for 1000 steps with 8000 atoms Performance: 1.489 ns/day, 16.122 hours/ns, 17.229 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 | 57.263 | 57.263 | 57.263 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049341 | 0.049341 | 0.049341 | 0.0 | 0.09 Output | 0.00012597 | 0.00012597 | 0.00012597 | 0.0 | 0.00 Modify | 0.65436 | 0.65436 | 0.65436 | 0.0 | 1.13 Other | | 0.07296 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 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 = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -30186.842 -30186.842 -30486.706 -30486.706 290.01821 290.01821 182394.91 182394.91 -60.750794 -60.750794 4000 -30196.464 -30196.464 -30492.334 -30492.334 286.15485 286.15485 182435.14 182435.14 -391.52248 -391.52248 Loop time of 59.7379 on 1 procs for 1000 steps with 8000 atoms Performance: 1.446 ns/day, 16.594 hours/ns, 16.740 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 | 58.962 | 58.962 | 58.962 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05054 | 0.05054 | 0.05054 | 0.0 | 0.08 Output | 0.00017207 | 0.00017207 | 0.00017207 | 0.0 | 0.00 Modify | 0.65047 | 0.65047 | 0.65047 | 0.0 | 1.09 Other | | 0.07441 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 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 = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -30196.464 -30196.464 -30492.334 -30492.334 286.15485 286.15485 182435.14 182435.14 -391.52248 -391.52248 5000 -30190.596 -30190.596 -30502.73 -30502.73 301.88418 301.88418 182285.62 182285.62 391.8602 391.8602 Loop time of 58.613 on 1 procs for 1000 steps with 8000 atoms Performance: 1.474 ns/day, 16.281 hours/ns, 17.061 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 | 57.836 | 57.836 | 57.836 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050632 | 0.050632 | 0.050632 | 0.0 | 0.09 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.64972 | 0.64972 | 0.64972 | 0.0 | 1.11 Other | | 0.07602 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 298.349294118186, Press = 191.127102753392 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -30190.596 -30190.596 -30502.73 -30502.73 301.88418 301.88418 182285.62 182285.62 391.8602 391.8602 6000 -30191.432 -30191.432 -30495.941 -30495.941 294.5095 294.5095 182409.12 182409.12 -249.05096 -249.05096 Loop time of 59.6822 on 1 procs for 1000 steps with 8000 atoms Performance: 1.448 ns/day, 16.578 hours/ns, 16.755 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 | 58.895 | 58.895 | 58.895 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050544 | 0.050544 | 0.050544 | 0.0 | 0.08 Output | 0.00013496 | 0.00013496 | 0.00013496 | 0.0 | 0.00 Modify | 0.66278 | 0.66278 | 0.66278 | 0.0 | 1.11 Other | | 0.07397 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.159284842296, Press = -12.481534231985 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -30191.432 -30191.432 -30495.941 -30495.941 294.5095 294.5095 182409.12 182409.12 -249.05096 -249.05096 7000 -30193.577 -30193.577 -30489.769 -30489.769 286.46607 286.46607 182425.21 182425.21 -196.41838 -196.41838 Loop time of 55.2417 on 1 procs for 1000 steps with 8000 atoms Performance: 1.564 ns/day, 15.345 hours/ns, 18.102 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 | 54.511 | 54.511 | 54.511 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048792 | 0.048792 | 0.048792 | 0.0 | 0.09 Output | 9.9899e-05 | 9.9899e-05 | 9.9899e-05 | 0.0 | 0.00 Modify | 0.61209 | 0.61209 | 0.61209 | 0.0 | 1.11 Other | | 0.06938 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.337657966874, Press = 14.1843906559609 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -30193.577 -30193.577 -30489.769 -30489.769 286.46607 286.46607 182425.21 182425.21 -196.41838 -196.41838 8000 -30188.433 -30188.433 -30492.369 -30492.369 293.95552 293.95552 182295.83 182295.83 288.79709 288.79709 Loop time of 57.5736 on 1 procs for 1000 steps with 8000 atoms Performance: 1.501 ns/day, 15.993 hours/ns, 17.369 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 | 56.817 | 56.817 | 56.817 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049317 | 0.049317 | 0.049317 | 0.0 | 0.09 Output | 0.0001212 | 0.0001212 | 0.0001212 | 0.0 | 0.00 Modify | 0.6357 | 0.6357 | 0.6357 | 0.0 | 1.10 Other | | 0.07133 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.192492738924, Press = 1.16151141973455 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -30188.433 -30188.433 -30492.369 -30492.369 293.95552 293.95552 182295.83 182295.83 288.79709 288.79709 9000 -30196.352 -30196.352 -30497.375 -30497.375 291.13834 291.13834 182394.68 182394.68 -197.41503 -197.41503 Loop time of 55.9129 on 1 procs for 1000 steps with 8000 atoms Performance: 1.545 ns/day, 15.531 hours/ns, 17.885 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 | 55.176 | 55.176 | 55.176 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048364 | 0.048364 | 0.048364 | 0.0 | 0.09 Output | 0.00012274 | 0.00012274 | 0.00012274 | 0.0 | 0.00 Modify | 0.61869 | 0.61869 | 0.61869 | 0.0 | 1.11 Other | | 0.06998 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.192297747146, Press = 0.896011503713466 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -30196.352 -30196.352 -30497.375 -30497.375 291.13834 291.13834 182394.68 182394.68 -197.41503 -197.41503 10000 -30190.748 -30190.748 -30496.663 -30496.663 295.87009 295.87009 182363.38 182363.38 -20.737329 -20.737329 Loop time of 58.8695 on 1 procs for 1000 steps with 8000 atoms Performance: 1.468 ns/day, 16.353 hours/ns, 16.987 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 | 58.081 | 58.081 | 58.081 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050261 | 0.050261 | 0.050261 | 0.0 | 0.09 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.00 Modify | 0.6629 | 0.6629 | 0.6629 | 0.0 | 1.13 Other | | 0.07562 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.194613535086, Press = 1.76192995396447 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -30190.748 -30190.748 -30496.663 -30496.663 295.87009 295.87009 182363.38 182363.38 -20.737329 -20.737329 11000 -30192.797 -30192.797 -30493.947 -30493.947 291.2614 291.2614 182446.19 182446.19 -377.70001 -377.70001 Loop time of 53.7515 on 1 procs for 1000 steps with 8000 atoms Performance: 1.607 ns/day, 14.931 hours/ns, 18.604 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 | 53.034 | 53.034 | 53.034 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048307 | 0.048307 | 0.048307 | 0.0 | 0.09 Output | 0.00011647 | 0.00011647 | 0.00011647 | 0.0 | 0.00 Modify | 0.59999 | 0.59999 | 0.59999 | 0.0 | 1.12 Other | | 0.06881 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.313119080568, Press = -1.00594232071333 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -30192.797 -30192.797 -30493.947 -30493.947 291.2614 291.2614 182446.19 182446.19 -377.70001 -377.70001 12000 -30185.266 -30185.266 -30496.773 -30496.773 301.27767 301.27767 182361.07 182361.07 20.256943 20.256943 Loop time of 55.2356 on 1 procs for 1000 steps with 8000 atoms Performance: 1.564 ns/day, 15.343 hours/ns, 18.104 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 | 54.502 | 54.502 | 54.502 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048829 | 0.048829 | 0.048829 | 0.0 | 0.09 Output | 9.2141e-05 | 9.2141e-05 | 9.2141e-05 | 0.0 | 0.00 Modify | 0.61419 | 0.61419 | 0.61419 | 0.0 | 1.11 Other | | 0.07027 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.435272901898, Press = 4.61441430206904 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -30185.266 -30185.266 -30496.773 -30496.773 301.27767 301.27767 182361.07 182361.07 20.256943 20.256943 13000 -30196.544 -30196.544 -30499.621 -30499.621 293.12482 293.12482 182289.26 182289.26 262.40455 262.40455 Loop time of 51.9688 on 1 procs for 1000 steps with 8000 atoms Performance: 1.663 ns/day, 14.436 hours/ns, 19.242 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 | 51.281 | 51.281 | 51.281 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047487 | 0.047487 | 0.047487 | 0.0 | 0.09 Output | 0.00011643 | 0.00011643 | 0.00011643 | 0.0 | 0.00 Modify | 0.57328 | 0.57328 | 0.57328 | 0.0 | 1.10 Other | | 0.0665 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.423081527941, Press = -1.01290408418797 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -30196.544 -30196.544 -30499.621 -30499.621 293.12482 293.12482 182289.26 182289.26 262.40455 262.40455 14000 -30191.34 -30191.34 -30489.308 -30489.308 288.1838 288.1838 182398.75 182398.75 -101.71133 -101.71133 Loop time of 58.6434 on 1 procs for 1000 steps with 8000 atoms Performance: 1.473 ns/day, 16.290 hours/ns, 17.052 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 | 57.869 | 57.869 | 57.869 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049917 | 0.049917 | 0.049917 | 0.0 | 0.09 Output | 0.00012427 | 0.00012427 | 0.00012427 | 0.0 | 0.00 Modify | 0.65066 | 0.65066 | 0.65066 | 0.0 | 1.11 Other | | 0.07386 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.347740236906, Press = 1.29721491597318 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -30191.34 -30191.34 -30489.308 -30489.308 288.1838 288.1838 182398.75 182398.75 -101.71133 -101.71133 15000 -30198.091 -30198.091 -30494.618 -30494.618 286.79023 286.79023 182223.49 182223.49 488.92951 488.92951 Loop time of 58.5683 on 1 procs for 1000 steps with 8000 atoms Performance: 1.475 ns/day, 16.269 hours/ns, 17.074 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 | 57.778 | 57.778 | 57.778 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050672 | 0.050672 | 0.050672 | 0.0 | 0.09 Output | 0.00011991 | 0.00011991 | 0.00011991 | 0.0 | 0.00 Modify | 0.66317 | 0.66317 | 0.66317 | 0.0 | 1.13 Other | | 0.07634 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.31674578015, Press = 0.339498185847053 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -30198.091 -30198.091 -30494.618 -30494.618 286.79023 286.79023 182223.49 182223.49 488.92951 488.92951 16000 -30182.333 -30182.333 -30494.372 -30494.372 301.79268 301.79268 182417.6 182417.6 -68.259546 -68.259546 Loop time of 58.382 on 1 procs for 1000 steps with 8000 atoms Performance: 1.480 ns/day, 16.217 hours/ns, 17.129 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 | 57.618 | 57.618 | 57.618 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049372 | 0.049372 | 0.049372 | 0.0 | 0.08 Output | 9.6029e-05 | 9.6029e-05 | 9.6029e-05 | 0.0 | 0.00 Modify | 0.64299 | 0.64299 | 0.64299 | 0.0 | 1.10 Other | | 0.07151 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.327405541315, Press = 0.250719372096419 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -30182.333 -30182.333 -30494.372 -30494.372 301.79268 301.79268 182417.6 182417.6 -68.259546 -68.259546 17000 -30192.536 -30192.536 -30495.386 -30495.386 292.90491 292.90491 182277.75 182277.75 298.73196 298.73196 Loop time of 53.3965 on 1 procs for 1000 steps with 8000 atoms Performance: 1.618 ns/day, 14.832 hours/ns, 18.728 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 | 52.694 | 52.694 | 52.694 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047363 | 0.047363 | 0.047363 | 0.0 | 0.09 Output | 9.8292e-05 | 9.8292e-05 | 9.8292e-05 | 0.0 | 0.00 Modify | 0.58858 | 0.58858 | 0.58858 | 0.0 | 1.10 Other | | 0.06673 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.446929612959, Press = 1.58814759433203 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -30192.536 -30192.536 -30495.386 -30495.386 292.90491 292.90491 182277.75 182277.75 298.73196 298.73196 18000 -30196.277 -30196.277 -30503.741 -30503.741 297.36777 297.36777 182377.26 182377.26 -144.22202 -144.22202 Loop time of 52.0822 on 1 procs for 1000 steps with 8000 atoms Performance: 1.659 ns/day, 14.467 hours/ns, 19.200 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 | 51.4 | 51.4 | 51.4 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046855 | 0.046855 | 0.046855 | 0.0 | 0.09 Output | 0.00012491 | 0.00012491 | 0.00012491 | 0.0 | 0.00 Modify | 0.57021 | 0.57021 | 0.57021 | 0.0 | 1.09 Other | | 0.06483 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min HistHistogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.140946214366, Press = 0.579307494946849 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -30275.389 -30275.389 -30537.304 -30537.304 253.31437 253.31437 182166.4 182166.4 63.112978 63.112978 19000 -30279.241 -30279.241 -30538.298 -30538.298 250.5502 250.5502 182167.93 182167.93 64.272208 64.272208 Loop time of 52.3561 on 1 procs for 1000 steps with 8000 atoms Performance: 1.650 ns/day, 14.543 hours/ns, 19.100 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 | 51.661 | 51.661 | 51.661 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045432 | 0.045432 | 0.045432 | 0.0 | 0.09 Output | 9.6463e-05 | 9.6463e-05 | 9.6463e-05 | 0.0 | 0.00 Modify | 0.5864 | 0.5864 | 0.5864 | 0.0 | 1.12 Other | | 0.06318 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.128914814338, Press = 1.27971022184134 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -30279.241 -30279.241 -30538.298 -30538.298 250.5502 250.5502 182167.93 182167.93 64.272208 64.272208 20000 -30269.947 -30269.947 -30532.027 -30532.027 253.47326 253.47326 182325.92 182325.92 -521.4254 -521.4254 Loop time of 52.6555 on 1 procs for 1000 steps with 8000 atoms Performance: 1.641 ns/day, 14.627 hours/ns, 18.991 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 | 51.958 | 51.958 | 51.958 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045533 | 0.045533 | 0.045533 | 0.0 | 0.09 Output | 9.0427e-05 | 9.0427e-05 | 9.0427e-05 | 0.0 | 0.00 Modify | 0.58842 | 0.58842 | 0.58842 | 0.0 | 1.12 Other | | 0.06343 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146144366016, Press = 1.29962270543791 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -30269.947 -30269.947 -30532.027 -30532.027 253.47326 253.47326 182325.92 182325.92 -521.4254 -521.4254 21000 -30277.228 -30277.228 -30539.091 -30539.091 253.26396 253.26396 182236.6 182236.6 -252.13129 -252.13129 Loop time of 52.9402 on 1 procs for 1000 steps with 8000 atoms Performance: 1.632 ns/day, 14.706 hours/ns, 18.889 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 | 52.239 | 52.239 | 52.239 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045655 | 0.045655 | 0.045655 | 0.0 | 0.09 Output | 0.00012974 | 0.00012974 | 0.00012974 | 0.0 | 0.00 Modify | 0.59139 | 0.59139 | 0.59139 | 0.0 | 1.12 Other | | 0.06411 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.182340661029, Press = 0.450205583151044 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -30277.228 -30277.228 -30539.091 -30539.091 253.26396 253.26396 182236.6 182236.6 -252.13129 -252.13129 22000 -30278.103 -30278.103 -30537.947 -30537.947 251.31092 251.31092 182227.22 182227.22 -241.01356 -241.01356 Loop time of 52.1012 on 1 procs for 1000 steps with 8000 atoms Performance: 1.658 ns/day, 14.473 hours/ns, 19.193 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 | 51.411 | 51.411 | 51.411 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045507 | 0.045507 | 0.045507 | 0.0 | 0.09 Output | 8.9166e-05 | 8.9166e-05 | 8.9166e-05 | 0.0 | 0.00 Modify | 0.58209 | 0.58209 | 0.58209 | 0.0 | 1.12 Other | | 0.06258 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.166090047694, Press = 0.356318210253071 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -30278.103 -30278.103 -30537.947 -30537.947 251.31092 251.31092 182227.22 182227.22 -241.01356 -241.01356 23000 -30272.479 -30272.479 -30536.209 -30536.209 255.07037 255.07037 182216.08 182216.08 -113.51178 -113.51178 Loop time of 51.0592 on 1 procs for 1000 steps with 8000 atoms Performance: 1.692 ns/day, 14.183 hours/ns, 19.585 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 | 50.381 | 50.381 | 50.381 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044285 | 0.044285 | 0.044285 | 0.0 | 0.09 Output | 0.00011474 | 0.00011474 | 0.00011474 | 0.0 | 0.00 Modify | 0.57243 | 0.57243 | 0.57243 | 0.0 | 1.12 Other | | 0.06179 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 182174.117639423 LAMMPS calculation completed