LAMMPS (23 Jun 2022) 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 = 3.9173715 3.9173715 3.9173715 Created orthogonal box = (0 0 0) to (39.173715 39.173715 39.173715) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.173715 39.173715 39.173715) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 60115.198698193 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_793141037706_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22907.791 -22907.791 -23080 -23080 333.15 333.15 60115.199 60115.199 3059.775 3059.775 1000 -22727.252 -22727.252 -22909.134 -22909.134 351.86297 351.86297 60793.1 60793.1 -3709.8388 -3709.8388 Loop time of 68.0869 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.913 hours/ns, 14.687 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.924 | 67.924 | 67.924 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030231 | 0.030231 | 0.030231 | 0.0 | 0.04 Output | 0.00015695 | 0.00015695 | 0.00015695 | 0.0 | 0.00 Modify | 0.1197 | 0.1197 | 0.1197 | 0.0 | 0.18 Other | | 0.01249 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22727.252 -22727.252 -22909.134 -22909.134 351.86297 351.86297 60793.1 60793.1 -3709.8388 -3709.8388 2000 -22736.054 -22736.054 -22913.154 -22913.154 342.61213 342.61213 60708.229 60708.229 -525.31959 -525.31959 Loop time of 72.4941 on 1 procs for 1000 steps with 4000 atoms Performance: 1.192 ns/day, 20.137 hours/ns, 13.794 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 | 72.333 | 72.333 | 72.333 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029911 | 0.029911 | 0.029911 | 0.0 | 0.04 Output | 7.2787e-05 | 7.2787e-05 | 7.2787e-05 | 0.0 | 0.00 Modify | 0.11868 | 0.11868 | 0.11868 | 0.0 | 0.16 Other | | 0.01196 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8150 ave 8150 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558358 ave 558358 max 558358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558358 Ave neighs/atom = 139.5895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22736.054 -22736.054 -22913.154 -22913.154 342.61213 342.61213 60708.229 60708.229 -525.31959 -525.31959 3000 -22738.201 -22738.201 -22913.914 -22913.914 339.92749 339.92749 60709.687 60709.687 -759.35235 -759.35235 Loop time of 72.5196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.144 hours/ns, 13.789 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 | 72.359 | 72.359 | 72.359 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029503 | 0.029503 | 0.029503 | 0.0 | 0.04 Output | 7.1705e-05 | 7.1705e-05 | 7.1705e-05 | 0.0 | 0.00 Modify | 0.11846 | 0.11846 | 0.11846 | 0.0 | 0.16 Other | | 0.01216 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8150 ave 8150 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558652 ave 558652 max 558652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558652 Ave neighs/atom = 139.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22738.201 -22738.201 -22913.914 -22913.914 339.92749 339.92749 60709.687 60709.687 -759.35235 -759.35235 4000 -22732.743 -22732.743 -22909.708 -22909.708 342.3504 342.3504 60694.946 60694.946 835.29543 835.29543 Loop time of 72.6106 on 1 procs for 1000 steps with 4000 atoms Performance: 1.190 ns/day, 20.170 hours/ns, 13.772 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 | 72.45 | 72.45 | 72.45 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029559 | 0.029559 | 0.029559 | 0.0 | 0.04 Output | 7.3088e-05 | 7.3088e-05 | 7.3088e-05 | 0.0 | 0.00 Modify | 0.11854 | 0.11854 | 0.11854 | 0.0 | 0.16 Other | | 0.01228 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148 ave 8148 max 8148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558438 ave 558438 max 558438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558438 Ave neighs/atom = 139.6095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22732.743 -22732.743 -22909.708 -22909.708 342.3504 342.3504 60694.946 60694.946 835.29543 835.29543 5000 -22738.273 -22738.273 -22906.813 -22906.813 326.05207 326.05207 60703.787 60703.787 378.62594 378.62594 Loop time of 72.8148 on 1 procs for 1000 steps with 4000 atoms Performance: 1.187 ns/day, 20.226 hours/ns, 13.733 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 | 72.654 | 72.654 | 72.654 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029525 | 0.029525 | 0.029525 | 0.0 | 0.04 Output | 5.0134e-05 | 5.0134e-05 | 5.0134e-05 | 0.0 | 0.00 Modify | 0.1192 | 0.1192 | 0.1192 | 0.0 | 0.16 Other | | 0.01233 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558632 ave 558632 max 558632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558632 Ave neighs/atom = 139.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.649612791576, Press = 323.63786898314 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22738.273 -22738.273 -22906.813 -22906.813 326.05207 326.05207 60703.787 60703.787 378.62594 378.62594 6000 -22737.637 -22737.637 -22911.02 -22911.02 335.41965 335.41965 60683.166 60683.166 957.10027 957.10027 Loop time of 72.8663 on 1 procs for 1000 steps with 4000 atoms Performance: 1.186 ns/day, 20.241 hours/ns, 13.724 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 | 72.701 | 72.701 | 72.701 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029486 | 0.029486 | 0.029486 | 0.0 | 0.04 Output | 5.3e-05 | 5.3e-05 | 5.3e-05 | 0.0 | 0.00 Modify | 0.12313 | 0.12313 | 0.12313 | 0.0 | 0.17 Other | | 0.01229 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8139 ave 8139 max 8139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558372 ave 558372 max 558372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558372 Ave neighs/atom = 139.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.595166212031, Press = -13.4419609754536 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22737.637 -22737.637 -22911.02 -22911.02 335.41965 335.41965 60683.166 60683.166 957.10027 957.10027 7000 -22733.996 -22733.996 -22907.92 -22907.92 336.46829 336.46829 60721.483 60721.483 -450.13215 -450.13215 Loop time of 72.57 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.158 hours/ns, 13.780 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 | 72.405 | 72.405 | 72.405 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029556 | 0.029556 | 0.029556 | 0.0 | 0.04 Output | 5.2659e-05 | 5.2659e-05 | 5.2659e-05 | 0.0 | 0.00 Modify | 0.12275 | 0.12275 | 0.12275 | 0.0 | 0.17 Other | | 0.01233 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558626 ave 558626 max 558626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558626 Ave neighs/atom = 139.6565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.972777795436, Press = 0.691575955609016 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22733.996 -22733.996 -22907.92 -22907.92 336.46829 336.46829 60721.483 60721.483 -450.13215 -450.13215 8000 -22738.779 -22738.779 -22910.184 -22910.184 331.59345 331.59345 60701.368 60701.368 246.58344 246.58344 Loop time of 72.5177 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.144 hours/ns, 13.790 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 | 72.353 | 72.353 | 72.353 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029542 | 0.029542 | 0.029542 | 0.0 | 0.04 Output | 5.5043e-05 | 5.5043e-05 | 5.5043e-05 | 0.0 | 0.00 Modify | 0.12279 | 0.12279 | 0.12279 | 0.0 | 0.17 Other | | 0.01222 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558404 ave 558404 max 558404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558404 Ave neighs/atom = 139.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.230955676807, Press = -15.108960094374 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22738.779 -22738.779 -22910.184 -22910.184 331.59345 331.59345 60701.368 60701.368 246.58344 246.58344 9000 -22732.156 -22732.156 -22908.229 -22908.229 340.6235 340.6235 60665.572 60665.572 2131.3378 2131.3378 Loop time of 72.5617 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.156 hours/ns, 13.781 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 | 72.397 | 72.397 | 72.397 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029504 | 0.029504 | 0.029504 | 0.0 | 0.04 Output | 5.4513e-05 | 5.4513e-05 | 5.4513e-05 | 0.0 | 0.00 Modify | 0.12294 | 0.12294 | 0.12294 | 0.0 | 0.17 Other | | 0.01223 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558582 ave 558582 max 558582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558582 Ave neighs/atom = 139.6455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42133223513, Press = 5.19285225788936 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22732.156 -22732.156 -22908.229 -22908.229 340.6235 340.6235 60665.572 60665.572 2131.3378 2131.3378 10000 -22738.882 -22738.882 -22909.913 -22909.913 330.87115 330.87115 60748.361 60748.361 -1982.6288 -1982.6288 Loop time of 72.5962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.190 ns/day, 20.166 hours/ns, 13.775 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 | 72.431 | 72.431 | 72.431 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029673 | 0.029673 | 0.029673 | 0.0 | 0.04 Output | 5.277e-05 | 5.277e-05 | 5.277e-05 | 0.0 | 0.00 Modify | 0.12303 | 0.12303 | 0.12303 | 0.0 | 0.17 Other | | 0.01221 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558544 ave 558544 max 558544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558544 Ave neighs/atom = 139.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.762932320778, Press = -4.45651395532528 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22738.882 -22738.882 -22909.913 -22909.913 330.87115 330.87115 60748.361 60748.361 -1982.6288 -1982.6288 11000 -22732.407 -22732.407 -22906.03 -22906.03 335.886 335.886 60700.946 60700.946 836.70187 836.70187 Loop time of 72.6337 on 1 procs for 1000 steps with 4000 atoms Performance: 1.190 ns/day, 20.176 hours/ns, 13.768 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 | 72.469 | 72.469 | 72.469 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029557 | 0.029557 | 0.029557 | 0.0 | 0.04 Output | 5.5114e-05 | 5.5114e-05 | 5.5114e-05 | 0.0 | 0.00 Modify | 0.12284 | 0.12284 | 0.12284 | 0.0 | 0.17 Other | | 0.01225 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8137 ave 8137 max 8137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558394 ave 558394 max 558394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558394 Ave neighs/atom = 139.5985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.640664129315, Press = -11.2879586361081 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22732.407 -22732.407 -22906.03 -22906.03 335.886 335.886 60700.946 60700.946 836.70187 836.70187 12000 -22738.944 -22738.944 -22911.471 -22911.471 333.76538 333.76538 60711.355 60711.355 -379.76217 -379.76217 Loop time of 72.5658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.157 hours/ns, 13.781 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 | 72.401 | 72.401 | 72.401 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029472 | 0.029472 | 0.029472 | 0.0 | 0.04 Output | 5.4131e-05 | 5.4131e-05 | 5.4131e-05 | 0.0 | 0.00 Modify | 0.12284 | 0.12284 | 0.12284 | 0.0 | 0.17 Other | | 0.0122 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8131 ave 8131 max 8131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558404 ave 558404 max 558404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558404 Ave neighs/atom = 139.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.659029211915, Press = 4.76177958306464 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22738.944 -22738.944 -22911.471 -22911.471 333.76538 333.76538 60711.355 60711.355 -379.76217 -379.76217 13000 -22732.392 -22732.392 -22907.011 -22907.011 337.81262 337.81262 60758.533 60758.533 -1947.3756 -1947.3756 Loop time of 72.5569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.155 hours/ns, 13.782 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 | 72.392 | 72.392 | 72.392 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029465 | 0.029465 | 0.029465 | 0.0 | 0.04 Output | 6.2518e-05 | 6.2518e-05 | 6.2518e-05 | 0.0 | 0.00 Modify | 0.12283 | 0.12283 | 0.12283 | 0.0 | 0.17 Other | | 0.01228 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8151 ave 8151 max 8151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558526 ave 558526 max 558526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558526 Ave neighs/atom = 139.6315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.780196737432, Press = -1.52451493687029 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22732.392 -22732.392 -22907.011 -22907.011 337.81262 337.81262 60758.533 60758.533 -1947.3756 -1947.3756 14000 -22736.755 -22736.755 -22909.382 -22909.382 333.95995 333.95995 60678.921 60678.921 1273.6666 1273.6666 Loop time of 72.6488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.180 hours/ns, 13.765 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 | 72.484 | 72.484 | 72.484 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029734 | 0.029734 | 0.029734 | 0.0 | 0.04 Output | 0.00012197 | 0.00012197 | 0.00012197 | 0.0 | 0.00 Modify | 0.1228 | 0.1228 | 0.1228 | 0.0 | 0.17 Other | | 0.01234 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8143 ave 8143 max 8143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558382 ave 558382 max 558382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558382 Ave neighs/atom = 139.5955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.95240261966, Press = -2.53412494184157 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22736.755 -22736.755 -22909.382 -22909.382 333.95995 333.95995 60678.921 60678.921 1273.6666 1273.6666 15000 -22739.118 -22739.118 -22909.314 -22909.314 329.25716 329.25716 60729.235 60729.235 -1015.5837 -1015.5837 Loop time of 72.7651 on 1 procs for 1000 steps with 4000 atoms Performance: 1.187 ns/day, 20.213 hours/ns, 13.743 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 | 72.6 | 72.6 | 72.6 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029481 | 0.029481 | 0.029481 | 0.0 | 0.04 Output | 5.8129e-05 | 5.8129e-05 | 5.8129e-05 | 0.0 | 0.00 Modify | 0.12314 | 0.12314 | 0.12314 | 0.0 | 0.17 Other | | 0.01238 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148 ave 8148 max 8148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558586 ave 558586 max 558586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558586 Ave neighs/atom = 139.6465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.886880044906, Press = 2.60989604491111 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22739.118 -22739.118 -22909.314 -22909.314 329.25716 329.25716 60729.235 60729.235 -1015.5837 -1015.5837 16000 -22735.957 -22735.957 -22908.005 -22908.005 332.83878 332.83878 60731.438 60731.438 -933.83243 -933.83243 Loop time of 72.6427 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.179 hours/ns, 13.766 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 | 72.477 | 72.477 | 72.477 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02962 | 0.02962 | 0.02962 | 0.0 | 0.04 Output | 5.8951e-05 | 5.8951e-05 | 5.8951e-05 | 0.0 | 0.00 Modify | 0.1234 | 0.1234 | 0.1234 | 0.0 | 0.17 Other | | 0.01246 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8142 ave 8142 max 8142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558380 ave 558380 max 558380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558380 Ave neighs/atom = 139.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.840145965406, Press = -4.37350395874699 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22735.957 -22735.957 -22908.005 -22908.005 332.83878 332.83878 60731.438 60731.438 -933.83243 -933.83243 17000 -22734.708 -22734.708 -22907.2 -22907.2 333.69699 333.69699 60688.152 60688.152 1275.9965 1275.9965 Loop time of 72.7198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.188 ns/day, 20.200 hours/ns, 13.751 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 | 72.555 | 72.555 | 72.555 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029493 | 0.029493 | 0.029493 | 0.0 | 0.04 Output | 6.2999e-05 | 6.2999e-05 | 6.2999e-05 | 0.0 | 0.00 Modify | 0.12323 | 0.12323 | 0.12323 | 0.0 | 0.17 Other | | 0.01246 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8144 ave 8144 max 8144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558436 ave 558436 max 558436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558436 Ave neighs/atom = 139.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.710192748102, Press = -0.0411566089151169 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22734.708 -22734.708 -22907.2 -22907.2 333.69699 333.69699 60688.152 60688.152 1275.9965 1275.9965 18000 -22733.997 -22733.997 -22907.083 -22907.083 334.84486 334.84486 60691.575 60691.575 1151.0267 1151.0267 Loop time of 72.7181 on 1 procs for 1000 steps with 4000 atoms Performance: 1.188 ns/day, 20.199 hours/ns, 13.752 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 | 72.553 | 72.553 | 72.553 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029629 | 0.029629 | 0.029629 | 0.0 | 0.04 Output | 6.2228e-05 | 6.2228e-05 | 6.2228e-05 | 0.0 | 0.00 Modify | 0.12315 | 0.12315 | 0.12315 | 0.0 | 0.17 Other | | 0.01233 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8142 ave 8142 max 8142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558372 ave 558372 max 558372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558372 Ave neighs/atom = 139.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.84996961398, Press = 0.514522308146863 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22733.997 -22733.997 -22907.083 -22907.083 334.84486 334.84486 60691.575 60691.575 1151.0267 1151.0267 19000 -22736.188 -22736.188 -22909.814 -22909.814 335.89045 335.89045 60769.074 60769.074 -2801.8201 -2801.8201 Loop time of 72.6484 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.180 hours/ns, 13.765 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 | 72.483 | 72.483 | 72.483 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029539 | 0.029539 | 0.029539 | 0.0 | 0.04 Output | 5.321e-05 | 5.321e-05 | 5.321e-05 | 0.0 | 0.00 Modify | 0.12318 | 0.12318 | 0.12318 | 0.0 | 0.17 Other | | 0.01244 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558506 ave 558506 max 558506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558506 Ave neighs/atom = 139.6265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.864614055283, Press = -3.24718973700973 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22736.188 -22736.188 -22909.814 -22909.814 335.89045 335.89045 60769.074 60769.074 -2801.8201 -2801.8201 20000 -22739.087 -22739.087 -22911.764 -22911.764 334.05545 334.05545 60626.671 60626.671 3590.8401 3590.8401 Loop time of 72.7152 on 1 procs for 1000 steps with 4000 atoms Performance: 1.188 ns/day, 20.199 hours/ns, 13.752 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 | 72.55 | 72.55 | 72.55 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029631 | 0.029631 | 0.029631 | 0.0 | 0.04 Output | 5.4743e-05 | 5.4743e-05 | 5.4743e-05 | 0.0 | 0.00 Modify | 0.12323 | 0.12323 | 0.12323 | 0.0 | 0.17 Other | | 0.01241 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8144 ave 8144 max 8144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558382 ave 558382 max 558382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558382 Ave neighs/atom = 139.5955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.815404045533, Press = -3.39676524413433 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22739.087 -22739.087 -22911.764 -22911.764 334.05545 334.05545 60626.671 60626.671 3590.8401 3590.8401 21000 -22738.361 -22738.361 -22909.721 -22909.721 331.5084 331.5084 60647.176 60647.176 2862.2164 2862.2164 Loop time of 72.7002 on 1 procs for 1000 steps with 4000 atoms Performance: 1.188 ns/day, 20.195 hours/ns, 13.755 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 | 72.535 | 72.535 | 72.535 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029636 | 0.029636 | 0.029636 | 0.0 | 0.04 Output | 6.1717e-05 | 6.1717e-05 | 6.1717e-05 | 0.0 | 0.00 Modify | 0.12337 | 0.12337 | 0.12337 | 0.0 | 0.17 Other | | 0.01237 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558638 ave 558638 max 558638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558638 Ave neighs/atom = 139.6595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.599553741875, Press = 2.80709787455599 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22738.361 -22738.361 -22909.721 -22909.721 331.5084 331.5084 60647.176 60647.176 2862.2164 2862.2164 22000 -22739.48 -22739.48 -22911.169 -22911.169 332.14381 332.14381 60711.883 60711.883 -321.13593 -321.13593 Loop time of 72.5542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.154 hours/ns, 13.783 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 | 72.389 | 72.389 | 72.389 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029629 | 0.029629 | 0.029629 | 0.0 | 0.04 Output | 6.3239e-05 | 6.3239e-05 | 6.3239e-05 | 0.0 | 0.00 Modify | 0.12338 | 0.12338 | 0.12338 | 0.0 | 0.17 Other | | 0.0124 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558612 ave 558612 max 558612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558612 Ave neighs/atom = 139.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.571831631977, Press = 0.961614813627125 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22739.48 -22739.48 -22911.169 -22911.169 332.14381 332.14381 60711.883 60711.883 -321.13593 -321.13593 23000 -22736.433 -22736.433 -22909.806 -22909.806 335.4019 335.4019 60711.613 60711.613 -184.40934 -184.40934 Loop time of 72.5847 on 1 procs for 1000 steps with 4000 atoms Performance: 1.190 ns/day, 20.162 hours/ns, 13.777 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 | 72.419 | 72.419 | 72.419 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029647 | 0.029647 | 0.029647 | 0.0 | 0.04 Output | 6.3089e-05 | 6.3089e-05 | 6.3089e-05 | 0.0 | 0.00 Modify | 0.12327 | 0.12327 | 0.12327 | 0.0 | 0.17 Other | | 0.01244 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8145 ave 8145 max 8145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558510 ave 558510 max 558510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558510 Ave neighs/atom = 139.6275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.503717672394, Press = -0.820951629806623 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22736.433 -22736.433 -22909.806 -22909.806 335.4019 335.4019 60711.613 60711.613 -184.40934 -184.40934 24000 -22738.508 -22738.508 -22909.625 -22909.625 331.03869 331.03869 60736.971 60736.971 -1437.8801 -1437.8801 Loop time of 72.6917 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.192 hours/ns, 13.757 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 | 72.526 | 72.526 | 72.526 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029685 | 0.029685 | 0.029685 | 0.0 | 0.04 Output | 5.3671e-05 | 5.3671e-05 | 5.3671e-05 | 0.0 | 0.00 Modify | 0.12331 | 0.12331 | 0.12331 | 0.0 | 0.17 Other | | 0.01241 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8150 ave 8150 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558444 ave 558444 max 558444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558444 Ave neighs/atom = 139.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.453108092554, Press = -2.37693523148512 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22738.508 -22738.508 -22909.625 -22909.625 331.03869 331.03869 60736.971 60736.971 -1437.8801 -1437.8801 25000 -22735.107 -22735.107 -22906.898 -22906.898 332.34046 332.34046 60670.3 60670.3 1982.7564 1982.7564 Loop time of 72.6603 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.183 hours/ns, 13.763 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 | 72.495 | 72.495 | 72.495 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02966 | 0.02966 | 0.02966 | 0.0 | 0.04 Output | 5.6757e-05 | 5.6757e-05 | 5.6757e-05 | 0.0 | 0.00 Modify | 0.12324 | 0.12324 | 0.12324 | 0.0 | 0.17 Other | | 0.01233 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8134 ave 8134 max 8134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558306 ave 558306 max 558306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558306 Ave neighs/atom = 139.5765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.459433430838, Press = -2.68068285821112 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22735.107 -22735.107 -22906.898 -22906.898 332.34046 332.34046 60670.3 60670.3 1982.7564 1982.7564 26000 -22741.003 -22741.003 -22911.226 -22911.226 329.30729 329.30729 60696.587 60696.587 186.04623 186.04623 Loop time of 72.4355 on 1 procs for 1000 steps with 4000 atoms Performance: 1.193 ns/day, 20.121 hours/ns, 13.805 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 | 72.27 | 72.27 | 72.27 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029675 | 0.029675 | 0.029675 | 0.0 | 0.04 Output | 5.8881e-05 | 5.8881e-05 | 5.8881e-05 | 0.0 | 0.00 Modify | 0.12322 | 0.12322 | 0.12322 | 0.0 | 0.17 Other | | 0.01239 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156 ave 8156 max 8156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558406 ave 558406 max 558406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558406 Ave neighs/atom = 139.6015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.364109781798, Press = 1.84114562698849 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22741.003 -22741.003 -22911.226 -22911.226 329.30729 329.30729 60696.587 60696.587 186.04623 186.04623 27000 -22736.325 -22736.325 -22906.794 -22906.794 329.78496 329.78496 60745.584 60745.584 -1465.8253 -1465.8253 Loop time of 72.703 on 1 procs for 1000 steps with 4000 atoms Performance: 1.188 ns/day, 20.195 hours/ns, 13.755 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 | 72.538 | 72.538 | 72.538 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0296 | 0.0296 | 0.0296 | 0.0 | 0.04 Output | 5.9532e-05 | 5.9532e-05 | 5.9532e-05 | 0.0 | 0.00 Modify | 0.12328 | 0.12328 | 0.12328 | 0.0 | 0.17 Other | | 0.01237 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156 ave 8156 max 8156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558552 ave 558552 max 558552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558552 Ave neighs/atom = 139.638 Neighbor list builds = 0 Dangerous builds = 0 60709.3137852126 LAMMPS calculation completed ed 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22751.678 -22751.678 -22918.429 -22918.429 322.59068 322.59068 60682.422 60682.422 -111.30119 -111.30119 28000 -22761.299 -22761.299 -22920.728 -22920.728 308.42635 308.42635 60671.248 60671.248 -138.81272 -138.81272 Loop time of 72.1272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.198 ns/day, 20.035 hours/ns, 13.864 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 | 71.961 | 71.961 | 71.961 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029303 | 0.029303 | 0.029303 | 0.0 | 0.04 Output | 6.4382e-05 | 6.4382e-05 | 6.4382e-05 | 0.0 | 0.00 Modify | 0.12499 | 0.12499 | 0.12499 | 0.0 | 0.17 Other | | 0.01208 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8147 ave 8147 max 8147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558656 ave 558656 max 558656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558656 Ave neighs/atom = 139.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891600513553, Press = 1.36864898686588 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22761.299 -22761.299 -22920.728 -22920.728 308.42635 308.42635 60671.248 60671.248 -138.81272 -138.81272 29000 -22756.24 -22756.24 -22916.531 -22916.531 310.09265 310.09265 60669.202 60669.202 573.40795 573.40795 Loop time of 72.2576 on 1 procs for 1000 steps with 4000 atoms Performance: 1.196 ns/day, 20.072 hours/ns, 13.839 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 | 72.091 | 72.091 | 72.091 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029501 | 0.029501 | 0.029501 | 0.0 | 0.04 Output | 6.9401e-05 | 6.9401e-05 | 6.9401e-05 | 0.0 | 0.00 Modify | 0.12534 | 0.12534 | 0.12534 | 0.0 | 0.17 Other | | 0.012 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8146 ave 8146 max 8146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558690 ave 558690 max 558690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558690 Ave neighs/atom = 139.6725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.828467678404, Press = 0.0904726934945193 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22756.24 -22756.24 -22916.531 -22916.531 310.09265 310.09265 60669.202 60669.202 573.40795 573.40795 30000 -22758.156 -22758.156 -22918.111 -22918.111 309.44433 309.44433 60627.939 60627.939 2271.6195 2271.6195 Loop time of 72.2095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.197 ns/day, 20.058 hours/ns, 13.849 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 | 72.043 | 72.043 | 72.043 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029487 | 0.029487 | 0.029487 | 0.0 | 0.04 Output | 7.1464e-05 | 7.1464e-05 | 7.1464e-05 | 0.0 | 0.00 Modify | 0.12531 | 0.12531 | 0.12531 | 0.0 | 0.17 Other | | 0.01204 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558510 ave 558510 max 558510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558510 Ave neighs/atom = 139.6275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.851554320262, Press = 2.74269632848278 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22758.156 -22758.156 -22918.111 -22918.111 309.44433 309.44433 60627.939 60627.939 2271.6195 2271.6195 31000 -22749.482 -22749.482 -22915.782 -22915.782 321.7187 321.7187 60694.161 60694.161 -341.04675 -341.04675 Loop time of 72.2772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.195 ns/day, 20.077 hours/ns, 13.836 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 | 72.11 | 72.11 | 72.11 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029347 | 0.029347 | 0.029205 | 0.0 | 0.04 Output | 5.9422e-05 | 5.9422e-05 | 5.9422e-05 | 0.0 | 0.00 Modify | 0.12348 | 0.12348 | 0.12348 | 0.0 | 0.17 Other | | 0.01179 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558846 ave 558846 max 558846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558846 Ave neighs/atom = 139.7115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.646961209933, Press = 0.208962357411697 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22779.523 -22779.523 -22931.258 -22931.258 293.54244 293.54244 60623.895 60623.895 466.60616 466.60616 32000 -22776.94 -22776.94 -22929.325 -22929.325 294.79891 294.79891 60595.301 60595.301 2159.3105 2159.3105 Loop time of 71.9644 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.990 hours/ns, 13.896 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 | 71.8 | 71.8 | 71.8 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029308 | 0.029308 | 0.029308 | 0.0 | 0.04 Output | 6.0333e-05 | 6.0333e-05 | 6.0333e-05 | 0.0 | 0.00 Modify | 0.12344 | 0.12344 | 0.12344 | 0.0 | 0.17 Other | | 0.01182 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558916 ave 558916 max 558916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558916 Ave neighs/atom = 139.729 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.683951039128, Press = 0.900097683612731 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22776.94 -22776.94 -22929.325 -22929.325 294.79891 294.79891 60595.301 60595.301 2159.3105 2159.3105 33000 -22774.624 -22774.624 -22927.736 -22927.736 296.20527 296.20527 60614.321 60614.321 1547.5502 1547.5502 Loop time of 71.8493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.203 ns/day, 19.958 hours/ns, 13.918 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 | 71.684 | 71.684 | 71.684 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029571 | 0.029571 | 0.029571 | 0.0 | 0.04 Output | 5.9543e-05 | 5.9543e-05 | 5.9543e-05 | 0.0 | 0.00 Modify | 0.12346 | 0.12346 | 0.12346 | 0.0 | 0.17 Other | | 0.01182 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558890 ave 558890 max 558890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558890 Ave neighs/atom = 139.7225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.72246377405, Press = 0.0554457560833768 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22774.624 -22774.624 -22927.736 -22927.736 296.20527 296.20527 60614.321 60614.321 1547.5502 1547.5502 34000 -22778.094 -22778.094 -22927.443 -22927.443 288.92634 288.92634 60662.938 60662.938 -730.10895 -730.10895 Loop time of 72.075 on 1 procs for 1000 steps with 4000 atoms Performance: 1.199 ns/day, 20.021 hours/ns, 13.874 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 | 71.911 | 71.911 | 71.911 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029288 | 0.029288 | 0.029288 | 0.0 | 0.04 Output | 6.0604e-05 | 6.0604e-05 | 6.0604e-05 | 0.0 | 0.00 Modify | 0.12335 | 0.12335 | 0.12335 | 0.0 | 0.17 Other | | 0.01178 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558764 ave 558764 max 558764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558764 Ave neighs/atom = 139.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800357883231, Press = -0.0276309515140687 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22778.094 -22778.094 -22927.443 -22927.443 288.92634 288.92634 60662.938 60662.938 -730.10895 -730.10895 35000 -22784.262 -22784.262 -22930.284 -22930.284 282.48865 282.48865 60683.35 60683.35 -2106.3968 -2106.3968 Loop time of 71.7909 on 1 procs for 1000 steps with 4000 atoms Performance: 1.203 ns/day, 19.942 hours/ns, 13.929 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 | 71.626 | 71.626 | 71.626 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029207 | 0.029207 | 0.029207 | 0.0 | 0.04 Output | 5.9431e-05 | 5.9431e-05 | 5.9431e-05 | 0.0 | 0.00 Modify | 0.1235 | 0.1235 | 0.1235 | 0.0 | 0.17 Other | | 0.01178 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8140 ave 8140 max 8140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558834 ave 558834 max 558834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558834 Ave neighs/atom = 139.7085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.75821676557, Press = 0.513904235403839 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22784.262 -22784.262 -22930.284 -22930.284 282.48865 282.48865 60683.35 60683.35 -2106.3968 -2106.3968 36000 -22776.904 -22776.904 -22930.094 -22930.094 296.35505 296.35505 60653.301 60653.301 -577.46268 -577.46268 Loop time of 71.9024 on 1 procs for 1000 steps with 4000 atoms Performance: 1.202 ns/day, 19.973 hours/ns, 13.908 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 | 71.738 | 71.738 | 71.738 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029168 | 0.029168 | 0.029168 | 0.0 | 0.04 Output | 5.814e-05 | 5.814e-05 | 5.814e-05 | 0.0 | 0.00 Modify | 0.12347 | 0.12347 | 0.12347 | 0.0 | 0.17 Other | | 0.01175 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558826 ave 558826 max 558826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558826 Ave neighs/atom = 139.7065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.76399551863, Press = 1.2031789168691 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22776.904 -22776.904 -22930.094 -22930.094 296.35505 296.35505 60653.301 60653.301 -577.46268 -577.46268 37000 -22777.366 -22777.366 -22928.577 -22928.577 292.52844 292.52844 60659.665 60659.665 -663.96617 -663.96617 Loop time of 71.9455 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.985 hours/ns, 13.899 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 | 71.781 | 71.781 | 71.781 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029443 | 0.029443 | 0.029443 | 0.0 | 0.04 Output | 6.1586e-05 | 6.1586e-05 | 6.1586e-05 | 0.0 | 0.00 Modify | 0.12346 | 0.12346 | 0.12346 | 0.0 | 0.17 Other | | 0.01182 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558772 ave 558772 max 558772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558772 Ave neighs/atom = 139.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.761624821184, Press = 0.768221483880871 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22777.366 -22777.366 -22928.577 -22928.577 292.52844 292.52844 60659.665 60659.665 -663.96617 -663.96617 38000 -22780.171 -22780.171 -22930.668 -22930.668 291.14663 291.14663 60640.094 60640.094 -125.74954 -125.74954 Loop time of 71.9266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.980 hours/ns, 13.903 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 | 71.762 | 71.762 | 71.762 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029191 | 0.029191 | 0.029191 | 0.0 | 0.04 Output | 5.6377e-05 | 5.6377e-05 | 5.6377e-05 | 0.0 | 0.00 Modify | 0.12348 | 0.12348 | 0.12348 | 0.0 | 0.17 Other | | 0.01175 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558732 ave 558732 max 558732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558732 Ave neighs/atom = 139.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803710183527, Press = 1.05177144871455 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22780.171 -22780.171 -22930.668 -22930.668 291.14663 291.14663 60640.094 60640.094 -125.74954 -125.74954 39000 -22774.58 -22774.58 -22926.845 -22926.845 294.56694 294.56694 60606.788 60606.788 2010.7006 2010.7006 Loop time of 71.771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.204 ns/day, 19.936 hours/ns, 13.933 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 | 71.606 | 71.606 | 71.606 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029307 | 0.029307 | 0.029307 | 0.0 | 0.04 Output | 5.9902e-05 | 5.9902e-05 | 5.9902e-05 | 0.0 | 0.00 Modify | 0.12363 | 0.12363 | 0.12363 | 0.0 | 0.17 Other | | 0.01177 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8146 ave 8146 max 8146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558778 ave 558778 max 558778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558778 Ave neighs/atom = 139.6945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817051679821, Press = 0.627204839492013 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22774.58 -22774.58 -22926.845 -22926.845 294.56694 294.56694 60606.788 60606.788 2010.7006 2010.7006 40000 -22780.437 -22780.437 -22931.63 -22931.63 292.49432 292.49432 60583.457 60583.457 2453.1373 2453.1373 Loop time of 72.0961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.198 ns/day, 20.027 hours/ns, 13.870 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 | 71.931 | 71.931 | 71.931 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029321 | 0.029321 | 0.029321 | 0.0 | 0.04 Output | 7.8218e-05 | 7.8218e-05 | 7.8218e-05 | 0.0 | 0.00 Modify | 0.12372 | 0.12372 | 0.12372 | 0.0 | 0.17 Other | | 0.01182 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558828 ave 558828 max 558828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558828 Ave neighs/atom = 139.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.874552402052, Press = 0.687601569955836 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22780.437 -22780.437 -22931.63 -22931.63 292.49432 292.49432 60583.457 60583.457 2453.1373 2453.1373 41000 -22775.283 -22775.283 -22927.566 -22927.566 294.60072 294.60072 60647.083 60647.083 94.441275 94.441275 Loop time of 71.8667 on 1 procs for 1000 steps with 4000 atoms Performance: 1.202 ns/day, 19.963 hours/ns, 13.915 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 | 71.702 | 71.702 | 71.702 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029371 | 0.029371 | 0.029371 | 0.0 | 0.04 Output | 6.924e-05 | 6.924e-05 | 6.924e-05 | 0.0 | 0.00 Modify | 0.12358 | 0.12358 | 0.12358 | 0.0 | 0.17 Other | | 0.01176 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558950 ave 558950 max 558950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558950 Ave neighs/atom = 139.7375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.850201628125, Press = 0.542902486759547 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22775.283 -22775.283 -22927.566 -22927.566 294.60072 294.60072 60647.083 60647.083 94.441275 94.441275 42000 -22778.945 -22778.945 -22929.746 -22929.746 291.7358 291.7358 60623.42 60623.42 721.82987 721.82987 Loop time of 71.9228 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.979 hours/ns, 13.904 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 | 71.758 | 71.758 | 71.758 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029334 | 0.029334 | 0.029334 | 0.0 | 0.04 Output | 7.6204e-05 | 7.6204e-05 | 7.6204e-05 | 0.0 | 0.00 Modify | 0.12352 | 0.12352 | 0.12352 | 0.0 | 0.17 Other | | 0.01176 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558838 ave 558838 max 558838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558838 Ave neighs/atom = 139.7095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817304753897, Press = 1.00260767096457 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22778.945 -22778.945 -22929.746 -22929.746 291.7358 291.7358 60623.42 60623.42 721.82987 721.82987 43000 -22771.612 -22771.612 -22925.199 -22925.199 297.12598 297.12598 60675.638 60675.638 -1063.9875 -1063.9875 Loop time of 71.9877 on 1 procs for 1000 steps with 4000 atoms Performance: 1.200 ns/day, 19.997 hours/ns, 13.891 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 | 71.823 | 71.823 | 71.823 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029534 | 0.029534 | 0.029534 | 0.0 | 0.04 Output | 5.5214e-05 | 5.5214e-05 | 5.5214e-05 | 0.0 | 0.00 Modify | 0.12331 | 0.12331 | 0.12331 | 0.0 | 0.17 Other | | 0.01173 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558786 ave 558786 max 558786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558786 Ave neighs/atom = 139.6965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85281375868, Press = 2.27183393527761 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22771.612 -22771.612 -22925.199 -22925.199 297.12598 297.12598 60675.638 60675.638 -1063.9875 -1063.9875 44000 -22779.702 -22779.702 -22930.533 -22930.533 291.7943 291.7943 60641.161 60641.161 -247.65531 -247.65531 Loop time of 72.0916 on 1 procs for 1000 steps with 4000 atoms Performance: 1.198 ns/day, 20.025 hours/ns, 13.871 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 | 71.927 | 71.927 | 71.927 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029219 | 0.029219 | 0.029219 | 0.0 | 0.04 Output | 6.4852e-05 | 6.4852e-05 | 6.4852e-05 | 0.0 | 0.00 Modify | 0.12353 | 0.12353 | 0.12353 | 0.0 | 0.17 Other | | 0.0118 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8151 ave 8151 max 8151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558710 ave 558710 max 558710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558710 Ave neighs/atom = 139.6775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88670637543, Press = 1.3426068308925 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22779.702 -22779.702 -22930.533 -22930.533 291.7943 291.7943 60641.161 60641.161 -247.65531 -247.65531 45000 -22777.501 -22777.501 -22928.01 -22928.01 291.16909 291.16909 60674.481 60674.481 -1423.4559 -1423.4559 Loop time of 72.005 on 1 procs for 1000 steps with 4000 atoms Performance: 1.200 ns/day, 20.001 hours/ns, 13.888 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 | 71.841 | 71.841 | 71.841 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029322 | 0.029322 | 0.029322 | 0.0 | 0.04 Output | 6.9821e-05 | 6.9821e-05 | 6.9821e-05 | 0.0 | 0.00 Modify | 0.12315 | 0.12315 | 0.12315 | 0.0 | 0.17 Other | | 0.01174 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558758 ave 558758 max 558758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558758 Ave neighs/atom = 139.6895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.871096346434, Press = 1.02803976051563 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22777.501 -22777.501 -22928.01 -22928.01 291.16909 291.16909 60674.481 60674.481 -1423.4559 -1423.4559 46000 -22774.901 -22774.901 -22927.724 -22927.724 295.64758 295.64758 60585.336 60585.336 2951.3255 2951.3255 Loop time of 71.9771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.200 ns/day, 19.994 hours/ns, 13.893 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 | 71.813 | 71.813 | 71.813 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029444 | 0.029444 | 0.029444 | 0.0 | 0.04 Output | 7.2267e-05 | 7.2267e-05 | 7.2267e-05 | 0.0 | 0.00 Modify | 0.12338 | 0.12338 | 0.12338 | 0.0 | 0.17 Other | | 0.01173 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8158 ave 8158 max 8158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558684 ave 558684 max 558684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558684 Ave neighs/atom = 139.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.843340366802, Press = 0.773874742501598 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22774.901 -22774.901 -22927.724 -22927.724 295.64758 295.64758 60585.336 60585.336 2951.3255 2951.3255 47000 -22778.995 -22778.995 -22931.524 -22931.524 295.07772 295.07772 60575.159 60575.159 2795.0227 2795.0227 Loop time of 71.9123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.976 hours/ns, 13.906 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 | 71.748 | 71.748 | 71.748 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029275 | 0.029275 | 0.029275 | 0.0 | 0.04 Output | 6.7717e-05 | 6.7717e-05 | 6.7717e-05 | 0.0 | 0.00 Modify | 0.12357 | 0.12357 | 0.12357 | 0.0 | 0.17 Other | | 0.01182 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558880 ave 558880 max 558880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558880 Ave neighs/atom = 139.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.859486418103, Press = 0.464737246518722 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22778.995 -22778.995 -22931.524 -22931.524 295.07772 295.07772 60575.159 60575.159 2795.0227 2795.0227 48000 -22773.267 -22773.267 -22926.258 -22926.258 295.97167 295.97167 60662.67 60662.67 -592.94299 -592.94299 Loop time of 71.9235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.979 hours/ns, 13.904 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 | 71.758 | 71.758 | 71.758 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029392 | 0.029392 | 0.029392 | 0.0 | 0.04 Output | 6.5443e-05 | 6.5443e-05 | 6.5443e-05 | 0.0 | 0.00 Modify | 0.12385 | 0.12385 | 0.12385 | 0.0 | 0.17 Other | | 0.01181 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558922 ave 558922 max 558922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558922 Ave neighs/atom = 139.7305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.908459339551, Press = 0.524567743543016 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22773.267 -22773.267 -22926.258 -22926.258 295.97167 295.97167 60662.67 60662.67 -592.94299 -592.94299 49000 -22777.262 -22777.262 -22928.196 -22928.196 291.99142 291.99142 60702.46 60702.46 -2677.3732 -2677.3732 Loop time of 71.8865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.202 ns/day, 19.968 hours/ns, 13.911 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 | 71.722 | 71.722 | 71.722 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029284 | 0.029284 | 0.029284 | 0.0 | 0.04 Output | 6.7517e-05 | 6.7517e-05 | 6.7517e-05 | 0.0 | 0.00 Modify | 0.12381 | 0.12381 | 0.12381 | 0.0 | 0.17 Other | | 0.01179 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558802 ave 558802 max 558802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558802 Ave neighs/atom = 139.7005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.936891147399, Press = -0.317812574573228 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22777.262 -22777.262 -22928.196 -22928.196 291.99142 291.99142 60702.46 60702.46 -2677.3732 -2677.3732 50000 -22777.569 -22777.569 -22928.516 -22928.516 292.01725 292.01725 60691.249 60691.249 -2138.3589 -2138.3589 Loop time of 71.8765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.202 ns/day, 19.966 hours/ns, 13.913 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 | 71.711 | 71.711 | 71.711 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029512 | 0.029512 | 0.029512 | 0.0 | 0.04 Output | 6.7197e-05 | 6.7197e-05 | 6.7197e-05 | 0.0 | 0.00 Modify | 0.12375 | 0.12375 | 0.12375 | 0.0 | 0.17 Other | | 0.01181 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558778 ave 558778 max 558778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558778 Ave neighs/atom = 139.6945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.953230785336, Press = 0.849345369660904 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22777.569 -22777.569 -22928.516 -22928.516 292.01725 292.01725 60691.249 60691.249 -2138.3589 -2138.3589 51000 -22775.648 -22775.648 -22928.961 -22928.961 296.59529 296.59529 60652.401 60652.401 -438.83209 -438.83209 Loop time of 71.8662 on 1 procs for 1000 steps with 4000 atoms Performance: 1.202 ns/day, 19.963 hours/ns, 13.915 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 | 71.701 | 71.701 | 71.701 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0293 | 0.0293 | 0.0293 | 0.0 | 0.04 Output | 7.3448e-05 | 7.3448e-05 | 7.3448e-05 | 0.0 | 0.00 Modify | 0.12379 | 0.12379 | 0.12379 | 0.0 | 0.17 Other | | 0.01186 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8152 ave 8152 max 8152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558708 ave 558708 max 558708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558708 Ave neighs/atom = 139.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.946933718765, Press = 0.44851434052786 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22775.648 -22775.648 -22928.961 -22928.961 296.59529 296.59529 60652.401 60652.401 -438.83209 -438.83209 52000 -22782.702 -22782.702 -22930.46 -22930.46 285.84793 285.84793 60625.161 60625.161 551.97006 551.97006 Loop time of 72.0529 on 1 procs for 1000 steps with 4000 atoms Performance: 1.199 ns/day, 20.015 hours/ns, 13.879 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 | 71.888 | 71.888 | 71.888 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029435 | 0.029435 | 0.029435 | 0.0 | 0.04 Output | 6.7727e-05 | 6.7727e-05 | 6.7727e-05 | 0.0 | 0.00 Modify | 0.12356 | 0.12356 | 0.12356 | 0.0 | 0.17 Other | | 0.01181 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558812 ave 558812 max 558812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558812 Ave neighs/atom = 139.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941321311433, Press = 0.838761880540433 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22782.702 -22782.702 -22930.46 -22930.46 285.84793 285.84793 60625.161 60625.161 551.97006 551.97006 53000 -22776.278 -22776.278 -22927.044 -22927.044 291.66739 291.66739 60616.457 60616.457 1434.3893 1434.3893 Loop time of 71.9017 on 1 procs for 1000 steps with 4000 atoms Performance: 1.202 ns/day, 19.973 hours/ns, 13.908 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 | 71.737 | 71.737 | 71.737 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029267 | 0.029267 | 0.029267 | 0.0 | 0.04 Output | 6.9821e-05 | 6.9821e-05 | 6.9821e-05 | 0.0 | 0.00 Modify | 0.12351 | 0.12351 | 0.12351 | 0.0 | 0.17 Other | | 0.01184 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558900 ave 558900 max 558900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558900 Ave neighs/atom = 139.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.916377934253, Press = 0.639571155718465 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22776.278 -22776.278 -22927.044 -22927.044 291.66739 291.66739 60616.457 60616.457 1434.3893 1434.3893 54000 -22782.159 -22782.159 -22932.192 -22932.192 290.24816 290.24816 60651.434 60651.434 -992.1322 -992.1322 Loop time of 71.9675 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.991 hours/ns, 13.895 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 | 71.802 | 71.802 | 71.802 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029384 | 0.029384 | 0.029384 | 0.0 | 0.04 Output | 6.88e-05 | 6.88e-05 | 6.88e-05 | 0.0 | 0.00 Modify | 0.12381 | 0.12381 | 0.12381 | 0.0 | 0.17 Other | | 0.01184 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558792 ave 558792 max 558792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558792 Ave neighs/atom = 139.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895767230001, Press = 0.179964481438253 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22782.159 -22782.159 -22932.192 -22932.192 290.24816 290.24816 60651.434 60651.434 -992.1322 -992.1322 55000 -22780.147 -22780.147 -22930.097 -22930.097 290.08998 290.08998 60616.271 60616.271 1016.522 1016.522 Loop time of 72.0759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.199 ns/day, 20.021 hours/ns, 13.874 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 | 71.911 | 71.911 | 71.911 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029401 | 0.029401 | 0.029401 | 0.0 | 0.04 Output | 7.1084e-05 | 7.1084e-05 | 7.1084e-05 | 0.0 | 0.00 Modify | 0.12355 | 0.12355 | 0.12355 | 0.0 | 0.17 Other | | 0.01181 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558850 ave 558850 max 558850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558850 Ave neighs/atom = 139.7125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.909179835862, Press = 1.14740816464704 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22780.147 -22780.147 -22930.097 -22930.097 290.08998 290.08998 60616.271 60616.271 1016.522 1016.522 56000 -22773.871 -22773.871 -22925.508 -22925.508 293.35163 293.35163 60629.828 60629.828 1087.4934 1087.4934 Loop time of 71.8885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.202 ns/day, 19.969 hours/ns, 13.910 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 | 71.724 | 71.724 | 71.724 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02943 | 0.02943 | 0.02943 | 0.0 | 0.04 Output | 7.3949e-05 | 7.3949e-05 | 7.3949e-05 | 0.0 | 0.00 Modify | 0.12348 | 0.12348 | 0.12348 | 0.0 | 0.17 Other | | 0.01182 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558864 ave 558864 max 558864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558864 Ave neighs/atom = 139.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924557387285, Press = 1.57732923990035 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22773.871 -22773.871 -22925.508 -22925.508 293.35163 293.35163 60629.828 60629.828 1087.4934 1087.4934 57000 -22779.64 -22779.64 -22930.493 -22930.493 291.83603 291.83603 60632.34 60632.34 261.87858 261.87858 Loop time of 71.9365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.982 hours/ns, 13.901 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 | 71.772 | 71.772 | 71.772 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029341 | 0.029341 | 0.029341 | 0.0 | 0.04 Output | 7.4831e-05 | 7.4831e-05 | 7.4831e-05 | 0.0 | 0.00 Modify | 0.12325 | 0.12325 | 0.12325 | 0.0 | 0.17 Other | | 0.01182 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558820 ave 558820 max 558820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558820 Ave neighs/atom = 139.705 Neighbor list builds = 0 Dangerous builds = 0 60641.6357501866 LAMMPS calculation completed