LAMMPS (8 Apr 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 5.1779761 5.1779761 5.1779761 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (51.779761 51.779761 51.779761) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 138828.975097663 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_475612090600_005#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -28366.555 -28366.555 -28711.016 -28711.016 333.15 333.15 138828.98 138828.98 2650.207 2650.207 1000 -27992.321 -27992.321 -28340.515 -28340.515 336.76009 336.76009 139648.24 139648.24 -36.686285 -36.686285 Loop time of 10.9339 on 1 procs for 1000 steps with 8000 atoms Performance: 7.902 ns/day, 3.037 hours/ns, 91.459 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.579 | 10.579 | 10.579 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042094 | 0.042094 | 0.042094 | 0.0 | 0.38 Output | 6.59e-05 | 6.59e-05 | 6.59e-05 | 0.0 | 0.00 Modify | 0.28234 | 0.28234 | 0.28234 | 0.0 | 2.58 Other | | 0.03031 | | | 0.28 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -27992.321 -27992.321 -28340.515 -28340.515 336.76009 336.76009 139648.24 139648.24 -36.686285 -36.686285 2000 -28027.756 -28027.756 -28373.942 -28373.942 334.81834 334.81834 139671.3 139671.3 -345.31345 -345.31345 Loop time of 12.1269 on 1 procs for 1000 steps with 8000 atoms Performance: 7.125 ns/day, 3.369 hours/ns, 82.461 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.772 | 11.772 | 11.772 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041696 | 0.041696 | 0.041696 | 0.0 | 0.34 Output | 7.44e-05 | 7.44e-05 | 7.44e-05 | 0.0 | 0.00 Modify | 0.28322 | 0.28322 | 0.28322 | 0.0 | 2.34 Other | | 0.03016 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295704.0 ave 295704 max 295704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295704 Ave neighs/atom = 36.963000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -28027.756 -28027.756 -28373.942 -28373.942 334.81834 334.81834 139671.3 139671.3 -345.31345 -345.31345 3000 -28011.297 -28011.297 -28376.509 -28376.509 353.21894 353.21894 139604.13 139604.13 206.55605 206.55605 Loop time of 11.7065 on 1 procs for 1000 steps with 8000 atoms Performance: 7.380 ns/day, 3.252 hours/ns, 85.422 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.361 | 11.361 | 11.361 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0404 | 0.0404 | 0.0404 | 0.0 | 0.35 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.27611 | 0.27611 | 0.27611 | 0.0 | 2.36 Other | | 0.02929 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294008.0 ave 294008 max 294008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294008 Ave neighs/atom = 36.751000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -28011.297 -28011.297 -28376.509 -28376.509 353.21894 353.21894 139604.13 139604.13 206.55605 206.55605 4000 -28019.837 -28019.837 -28355.359 -28355.359 324.50425 324.50425 139524.58 139524.58 568.85497 568.85497 Loop time of 11.7178 on 1 procs for 1000 steps with 8000 atoms Performance: 7.373 ns/day, 3.255 hours/ns, 85.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.372 | 11.372 | 11.372 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040153 | 0.040153 | 0.040153 | 0.0 | 0.34 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.27597 | 0.27597 | 0.27597 | 0.0 | 2.36 Other | | 0.0293 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294602.0 ave 294602 max 294602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294602 Ave neighs/atom = 36.825250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -28019.837 -28019.837 -28355.359 -28355.359 324.50425 324.50425 139524.58 139524.58 568.85497 568.85497 5000 -28019.362 -28019.362 -28369.079 -28369.079 338.23395 338.23395 139662.61 139662.61 -335.74877 -335.74877 Loop time of 11.6127 on 1 procs for 1000 steps with 8000 atoms Performance: 7.440 ns/day, 3.226 hours/ns, 86.113 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.269 | 11.269 | 11.269 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03982 | 0.03982 | 0.03982 | 0.0 | 0.34 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.27459 | 0.27459 | 0.27459 | 0.0 | 2.36 Other | | 0.02897 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295614.0 ave 295614 max 295614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295614 Ave neighs/atom = 36.951750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.145901974752, Press = 543.260690647239 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -28019.362 -28019.362 -28369.079 -28369.079 338.23395 338.23395 139662.61 139662.61 -335.74877 -335.74877 6000 -28013.985 -28013.985 -28356.505 -28356.505 331.27237 331.27237 139809.89 139809.89 -1365.4436 -1365.4436 Loop time of 12.0352 on 1 procs for 1000 steps with 8000 atoms Performance: 7.179 ns/day, 3.343 hours/ns, 83.090 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.677 | 11.677 | 11.677 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040615 | 0.040615 | 0.040615 | 0.0 | 0.34 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.28768 | 0.28768 | 0.28768 | 0.0 | 2.39 Other | | 0.02973 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294650.0 ave 294650 max 294650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294650 Ave neighs/atom = 36.831250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.977193063114, Press = 8.2647007273846 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -28013.985 -28013.985 -28356.505 -28356.505 331.27237 331.27237 139809.89 139809.89 -1365.4436 -1365.4436 7000 -28020.931 -28020.931 -28358.091 -28358.091 326.08839 326.08839 139568.5 139568.5 244.88086 244.88086 Loop time of 11.7778 on 1 procs for 1000 steps with 8000 atoms Performance: 7.336 ns/day, 3.272 hours/ns, 84.906 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.427 | 11.427 | 11.427 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040282 | 0.040282 | 0.040282 | 0.0 | 0.34 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.28154 | 0.28154 | 0.28154 | 0.0 | 2.39 Other | | 0.02927 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294584.0 ave 294584 max 294584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294584 Ave neighs/atom = 36.823000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.116026628674, Press = 5.94545956352675 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -28020.931 -28020.931 -28358.091 -28358.091 326.08839 326.08839 139568.5 139568.5 244.88086 244.88086 8000 -28011.405 -28011.405 -28365.861 -28365.861 342.8164 342.8164 139582.76 139582.76 317.51917 317.51917 Loop time of 11.6239 on 1 procs for 1000 steps with 8000 atoms Performance: 7.433 ns/day, 3.229 hours/ns, 86.030 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.275 | 11.275 | 11.275 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039936 | 0.039936 | 0.039936 | 0.0 | 0.34 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.27969 | 0.27969 | 0.27969 | 0.0 | 2.41 Other | | 0.02906 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295590.0 ave 295590 max 295590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295590 Ave neighs/atom = 36.948750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.080084577349, Press = 11.6138383565305 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -28011.405 -28011.405 -28365.861 -28365.861 342.8164 342.8164 139582.76 139582.76 317.51917 317.51917 9000 -28020.472 -28020.472 -28370.379 -28370.379 338.41679 338.41679 139624 139624 -108.375 -108.375 Loop time of 11.4612 on 1 procs for 1000 steps with 8000 atoms Performance: 7.538 ns/day, 3.184 hours/ns, 87.251 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.115 | 11.115 | 11.115 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039469 | 0.039469 | 0.039469 | 0.0 | 0.34 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.27763 | 0.27763 | 0.27763 | 0.0 | 2.42 Other | | 0.02875 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294706.0 ave 294706 max 294706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294706 Ave neighs/atom = 36.838250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.085912004445, Press = 9.3243085903404 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -28020.472 -28020.472 -28370.379 -28370.379 338.41679 338.41679 139624 139624 -108.375 -108.375 10000 -28014.11 -28014.11 -28376.621 -28376.621 350.60792 350.60792 139686.61 139686.61 -475.86323 -475.86323 Loop time of 11.4782 on 1 procs for 1000 steps with 8000 atoms Performance: 7.527 ns/day, 3.188 hours/ns, 87.122 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.132 | 11.132 | 11.132 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0394 | 0.0394 | 0.0394 | 0.0 | 0.34 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.27758 | 0.27758 | 0.27758 | 0.0 | 2.42 Other | | 0.02883 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294820.0 ave 294820 max 294820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294820 Ave neighs/atom = 36.852500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.143013383048, Press = 3.8634170700335 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -28014.11 -28014.11 -28376.621 -28376.621 350.60792 350.60792 139686.61 139686.61 -475.86323 -475.86323 11000 -28014.989 -28014.989 -28369.045 -28369.045 342.42945 342.42945 139538 139538 615.46121 615.46121 Loop time of 11.5772 on 1 procs for 1000 steps with 8000 atoms Performance: 7.463 ns/day, 3.216 hours/ns, 86.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.228 | 11.228 | 11.228 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039826 | 0.039826 | 0.039826 | 0.0 | 0.34 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.28072 | 0.28072 | 0.28072 | 0.0 | 2.42 Other | | 0.02895 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294124.0 ave 294124 max 294124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294124 Ave neighs/atom = 36.765500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.108065925954, Press = 2.04754574624307 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -28014.989 -28014.989 -28369.045 -28369.045 342.42945 342.42945 139538 139538 615.46121 615.46121 12000 -28023.956 -28023.956 -28377.923 -28377.923 342.3439 342.3439 139463.35 139463.35 998.22243 998.22243 Loop time of 11.5339 on 1 procs for 1000 steps with 8000 atoms Performance: 7.491 ns/day, 3.204 hours/ns, 86.701 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.187 | 11.187 | 11.187 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039822 | 0.039822 | 0.039822 | 0.0 | 0.35 Output | 6.07e-05 | 6.07e-05 | 6.07e-05 | 0.0 | 0.00 Modify | 0.27816 | 0.27816 | 0.27816 | 0.0 | 2.41 Other | | 0.02886 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294884.0 ave 294884 max 294884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294884 Ave neighs/atom = 36.860500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.119118314822, Press = 7.25446389857867 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -28023.956 -28023.956 -28377.923 -28377.923 342.3439 342.3439 139463.35 139463.35 998.22243 998.22243 13000 -28015.784 -28015.784 -28360.833 -28360.833 333.71896 333.71896 139701.32 139701.32 -613.25545 -613.25545 Loop time of 11.7482 on 1 procs for 1000 steps with 8000 atoms Performance: 7.354 ns/day, 3.263 hours/ns, 85.119 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.397 | 11.397 | 11.397 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040146 | 0.040146 | 0.040146 | 0.0 | 0.34 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.28199 | 0.28199 | 0.28199 | 0.0 | 2.40 Other | | 0.02931 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295230.0 ave 295230 max 295230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295230 Ave neighs/atom = 36.903750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.974551488988, Press = 6.79766452661208 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -28015.784 -28015.784 -28360.833 -28360.833 333.71896 333.71896 139701.32 139701.32 -613.25545 -613.25545 14000 -28027.218 -28027.218 -28373.9 -28373.9 335.29779 335.29779 139688.7 139688.7 -552.36208 -552.36208 Loop time of 11.5044 on 1 procs for 1000 steps with 8000 atoms Performance: 7.510 ns/day, 3.196 hours/ns, 86.923 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.157 | 11.157 | 11.157 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039646 | 0.039646 | 0.039646 | 0.0 | 0.34 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.27894 | 0.27894 | 0.27894 | 0.0 | 2.42 Other | | 0.02893 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294656.0 ave 294656 max 294656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294656 Ave neighs/atom = 36.832000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87237182303, Press = 1.59321348478157 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -28027.218 -28027.218 -28373.9 -28373.9 335.29779 335.29779 139688.7 139688.7 -552.36208 -552.36208 15000 -28013.685 -28013.685 -28370.368 -28370.368 344.97019 344.97019 139543.58 139543.58 532.19513 532.19513 Loop time of 12.2536 on 1 procs for 1000 steps with 8000 atoms Performance: 7.051 ns/day, 3.404 hours/ns, 81.609 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.89 | 11.89 | 11.89 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041399 | 0.041399 | 0.041399 | 0.0 | 0.34 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.29157 | 0.29157 | 0.29157 | 0.0 | 2.38 Other | | 0.03039 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294334.0 ave 294334 max 294334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294334 Ave neighs/atom = 36.791750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833688153265, Press = 1.58950498247976 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -28013.685 -28013.685 -28370.368 -28370.368 344.97019 344.97019 139543.58 139543.58 532.19513 532.19513 16000 -28015.654 -28015.654 -28354.681 -28354.681 327.89443 327.89443 139540.72 139540.72 493.77047 493.77047 Loop time of 11.7908 on 1 procs for 1000 steps with 8000 atoms Performance: 7.328 ns/day, 3.275 hours/ns, 84.812 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.439 | 11.439 | 11.439 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040173 | 0.040173 | 0.040173 | 0.0 | 0.34 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.28266 | 0.28266 | 0.28266 | 0.0 | 2.40 Other | | 0.02939 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294884.0 ave 294884 max 294884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294884 Ave neighs/atom = 36.860500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892399838955, Press = 4.23019381562841 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -28015.654 -28015.654 -28354.681 -28354.681 327.89443 327.89443 139540.72 139540.72 493.77047 493.77047 17000 -28016.094 -28016.094 -28352.526 -28352.526 325.38482 325.38482 139725.85 139725.85 -821.55748 -821.55748 Loop time of 11.7144 on 1 procs for 1000 steps with 8000 atoms Performance: 7.376 ns/day, 3.254 hours/ns, 85.365 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.364 | 11.364 | 11.364 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040071 | 0.040071 | 0.040071 | 0.0 | 0.34 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.28137 | 0.28137 | 0.28137 | 0.0 | 2.40 Other | | 0.02923 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295850.0 ave 295850 max 295850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295850 Ave neighs/atom = 36.981250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.99115110259, Press = 3.64462361309609 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -28016.094 -28016.094 -28352.526 -28352.526 325.38482 325.38482 139725.85 139725.85 -821.55748 -821.55748 18000 -28015.624 -28015.624 -28357.912 -28357.912 331.04806 331.04806 139695.92 139695.92 -580.55735 -580.55735 Loop time of 11.4375 on 1 procs for 1000 steps with 8000 atoms Performance: 7.554 ns/day, 3.177 hours/ns, 87.432 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.093 | 11.093 | 11.093 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039331 | 0.039331 | 0.039331 | 0.0 | 0.34 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.27661 | 0.27661 | 0.27661 | 0.0 | 2.42 Other | | 0.02888 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294804.0 ave 294804 max 294804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294804 Ave neighs/atom = 36.850500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.995726994344, Press = -0.685236206004097 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -28015.624 -28015.624 -28357.912 -28357.912 331.04806 331.04806 139695.92 139695.92 -580.55735 -580.55735 19000 -28012.91 -28012.91 -28356.934 -28356.934 332.72754 332.72754 139488.41 139488.41 919.97371 919.97371 Loop time of 11.6295 on 1 procs for 1000 steps with 8000 atoms Performance: 7.429 ns/day, 3.230 hours/ns, 85.988 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.283 | 11.283 | 11.283 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039325 | 0.039325 | 0.039325 | 0.0 | 0.34 Output | 6.02e-05 | 6.02e-05 | 6.02e-05 | 0.0 | 0.00 Modify | 0.27838 | 0.27838 | 0.27838 | 0.0 | 2.39 Other | | 0.02859 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294804.0 ave 294804 max 294804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294804 Ave neighs/atom = 36.850500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.150819052521, Press = 1.61784533608349 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -28012.91 -28012.91 -28356.934 -28356.934 332.72754 332.72754 139488.41 139488.41 919.97371 919.97371 20000 -28022.376 -28022.376 -28358.089 -28358.089 324.68907 324.68907 139601.18 139601.18 10.189081 10.189081 Loop time of 10.9214 on 1 procs for 1000 steps with 8000 atoms Performance: 7.911 ns/day, 3.034 hours/ns, 91.564 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.589 | 10.589 | 10.589 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037871 | 0.037871 | 0.037871 | 0.0 | 0.35 Output | 6.64e-05 | 6.64e-05 | 6.64e-05 | 0.0 | 0.00 Modify | 0.26705 | 0.26705 | 0.26705 | 0.0 | 2.45 Other | | 0.02724 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295732.0 ave 295732 max 295732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295732 Ave neighs/atom = 36.966500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.065455107622, Press = 3.16314108334457 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -28022.376 -28022.376 -28358.089 -28358.089 324.68907 324.68907 139601.18 139601.18 10.189081 10.189081 21000 -28018.689 -28018.689 -28361.871 -28361.871 331.91324 331.91324 139674.86 139674.86 -487.75032 -487.75032 Loop time of 10.8716 on 1 procs for 1000 steps with 8000 atoms Performance: 7.947 ns/day, 3.020 hours/ns, 91.983 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.543 | 10.543 | 10.543 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037254 | 0.037254 | 0.037254 | 0.0 | 0.34 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.26447 | 0.26447 | 0.26447 | 0.0 | 2.43 Other | | 0.02663 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295508.0 ave 295508 max 295508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295508 Ave neighs/atom = 36.938500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.076134202147, Press = 1.8247829326626 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -28018.689 -28018.689 -28361.871 -28361.871 331.91324 331.91324 139674.86 139674.86 -487.75032 -487.75032 22000 -28017.571 -28017.571 -28363.234 -28363.234 334.31295 334.31295 139601.59 139601.59 75.924568 75.924568 Loop time of 11.0585 on 1 procs for 1000 steps with 8000 atoms Performance: 7.813 ns/day, 3.072 hours/ns, 90.428 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.727 | 10.727 | 10.727 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037354 | 0.037354 | 0.037354 | 0.0 | 0.34 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.26711 | 0.26711 | 0.26711 | 0.0 | 2.42 Other | | 0.02693 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294764.0 ave 294764 max 294764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294764 Ave neighs/atom = 36.845500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.113059980411, Press = 1.05455944965733 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -28017.571 -28017.571 -28363.234 -28363.234 334.31295 334.31295 139601.59 139601.59 75.924568 75.924568 23000 -28026.594 -28026.594 -28361.488 -28361.488 323.89714 323.89714 139494.95 139494.95 681.43693 681.43693 Loop time of 10.7116 on 1 procs for 1000 steps with 8000 atoms Performance: 8.066 ns/day, 2.975 hours/ns, 93.357 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.388 | 10.388 | 10.388 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036648 | 0.036648 | 0.036648 | 0.0 | 0.34 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.26064 | 0.26064 | 0.26064 | 0.0 | 2.43 Other | | 0.02592 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294948.0 ave 294948 max 294948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294948 Ave neighs/atom = 36.868500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.111435979995, Press = 2.61039140921863 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -28026.594 -28026.594 -28361.488 -28361.488 323.89714 323.89714 139494.95 139494.95 681.43693 681.43693 24000 -28015.278 -28015.278 -28360.745 -28360.745 334.12315 334.12315 139728.52 139728.52 -786.69838 -786.69838 Loop time of 10.4126 on 1 procs for 1000 steps with 8000 atoms Performance: 8.298 ns/day, 2.892 hours/ns, 96.037 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.096 | 10.096 | 10.096 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035792 | 0.035792 | 0.035792 | 0.0 | 0.34 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.25593 | 0.25593 | 0.25593 | 0.0 | 2.46 Other | | 0.025 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295778.0 ave 295778 max 295778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295778 Ave neighs/atom = 36.972250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.064674817513, Press = 3.54805431426401 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -28015.278 -28015.278 -28360.745 -28360.745 334.12315 334.12315 139728.52 139728.52 -786.69838 -786.69838 25000 -28008.766 -28008.766 -28358.141 -28358.141 337.90179 337.90179 139718.9 139718.9 -649.20247 -649.20247 Loop time of 10.3962 on 1 procs for 1000 steps with 8000 atoms Performance: 8.311 ns/day, 2.888 hours/ns, 96.189 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.08 | 10.08 | 10.08 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035709 | 0.035709 | 0.035709 | 0.0 | 0.34 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.25558 | 0.25558 | 0.25558 | 0.0 | 2.46 Other | | 0.02489 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294616.0 ave 294616 max 294616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294616 Ave neighs/atom = 36.827000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.039297790604, Press = 0.757535505806666 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -28008.766 -28008.766 -28358.141 -28358.141 337.90179 337.90179 139718.9 139718.9 -649.20247 -649.20247 26000 -28018.63 -28018.63 -28364.472 -28364.472 334.48561 334.48561 139562.39 139562.39 362.40548 362.40548 Loop time of 10.5019 on 1 procs for 1000 steps with 8000 atoms Performance: 8.227 ns/day, 2.917 hours/ns, 95.221 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.183 | 10.183 | 10.183 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03607 | 0.03607 | 0.03607 | 0.0 | 0.34 Output | 5.05e-05 | 5.05e-05 | 5.05e-05 | 0.0 | 0.00 Modify | 0.25736 | 0.25736 | 0.25736 | 0.0 | 2.45 Other | | 0.02519 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294656.0 ave 294656 max 294656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294656 Ave neighs/atom = 36.832000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.096325929948, Press = 1.01367282937825 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -28018.63 -28018.63 -28364.472 -28364.472 334.48561 334.48561 139562.39 139562.39 362.40548 362.40548 27000 -28013.648 -28013.648 -28360.636 -28360.636 335.59451 335.59451 139552.21 139552.21 430.3612 430.3612 Loop time of 10.2375 on 1 procs for 1000 steps with 8000 atoms Performance: 8.440 ns/day, 2.844 hours/ns, 97.680 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9253 | 9.9253 | 9.9253 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035375 | 0.035375 | 0.035375 | 0.0 | 0.35 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.25266 | 0.25266 | 0.25266 | 0.0 | 2.47 Other | | 0.02413 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295128.0 ave 295128 max 295128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295128 Ave neighs/atom = 36.891000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.150181744345, Press = 2.02526091162829 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -28013.648 -28013.648 -28360.636 -28360.636 335.59451 335.59451 139552.21 139552.21 430.3612 430.3612 28000 -28024.931 -28024.931 -28363.411 -28363.411 327.36541 327.36541 139686.38 139686.38 -555.5422 -555.5422 Loop time of 9.90236 on 1 procs for 1000 steps with 8000 atoms Performance: 8.725 ns/day, 2.751 hours/ns, 100.986 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5982 | 9.5982 | 9.5982 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034542 | 0.034542 | 0.034542 | 0.0 | 0.35 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.24746 | 0.24746 | 0.24746 | 0.0 | 2.50 Other | | 0.02207 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295514.0 ave 295514 max 295514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295514 Ave neighs/atom = 36.939250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.144083681734, Press = 1.93253760288898 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -28024.931 -28024.931 -28363.411 -28363.411 327.36541 327.36541 139686.38 139686.38 -555.5422 -555.5422 29000 -28015.123 -28015.123 -28361.468 -28361.468 334.97202 334.97202 139700.13 139700.13 -568.10572 -568.10572 Loop time of 9.88822 on 1 procs for 1000 steps with 8000 atoms Performance: 8.738 ns/day, 2.747 hours/ns, 101.130 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5829 | 9.5829 | 9.5829 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034991 | 0.034991 | 0.034991 | 0.0 | 0.35 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.24824 | 0.24824 | 0.24824 | 0.0 | 2.51 Other | | 0.02205 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294608.0 ave 294608 max 294608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294608 Ave neighs/atom = 36.826000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.108086262381, Press = 0.364198440638568 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.595518 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -28015.123 -28015.123 -28361.468 -28361.468 334.97202 334.97202 139700.13 139700.13 -568.10572 -568.10572 30000 -28020.527 -28020.527 -28362.146 -28362.146 330.40053 330.40053 139429.06 139429.06 1268.2851 1268.2851 Loop time of 9.88149 on 1 procs for 1000 steps with 8000 atoms Performance: 8.744 ns/day, 2.745 hours/ns, 101.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5775 | 9.5775 | 9.5775 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034587 | 0.034587 | 0.034587 | 0.0 | 0.35 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.24719 | 0.24719 | 0.24719 | 0.0 | 2.50 Other | | 0.02213 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294688.0 ave 294688 max 294688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294688 Ave neighs/atom = 36.836000 Neighbor list builds = 0 Dangerous builds = 0 139612.08654527 LAMMPS calculation completed