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 = 4.5254834 4.5254834 4.5254834 Created orthogonal box = (0 0 0) to (45.254834 45.254834 45.254834) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (45.254834 45.254834 45.254834) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 92681.9000258757 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_611309973581_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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6038.1292 -6038.1292 -6200 -6200 313.15 313.15 92681.9 92681.9 1865.4866 1865.4866 1000 -5876.3028 -5876.3028 -6039.8647 -6039.8647 316.42151 316.42151 95269.968 95269.968 -422.23268 -422.23268 Loop time of 124.298 on 1 procs for 1000 steps with 4000 atoms Performance: 0.695 ns/day, 34.527 hours/ns, 8.045 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 | 123.96 | 123.96 | 123.96 | 0.0 | 99.73 Neigh | 0.16569 | 0.16569 | 0.16569 | 0.0 | 0.13 Comm | 0.030749 | 0.030749 | 0.030749 | 0.0 | 0.02 Output | 0.00018629 | 0.00018629 | 0.00018629 | 0.0 | 0.00 Modify | 0.12874 | 0.12874 | 0.12874 | 0.0 | 0.10 Other | | 0.01369 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6321 ave 6321 max 6321 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: 539280 ave 539280 max 539280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539280 Ave neighs/atom = 134.82 Neighbor list builds = 9 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -5876.3028 -5876.3028 -6039.8647 -6039.8647 316.42151 316.42151 95269.968 95269.968 -422.23268 -422.23268 2000 -5887.8034 -5887.8034 -6049.7566 -6049.7566 313.30942 313.30942 95033.412 95033.412 -58.1426 -58.1426 Loop time of 127.821 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.506 hours/ns, 7.823 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 | 127.49 | 127.49 | 127.49 | 0.0 | 99.74 Neigh | 0.16733 | 0.16733 | 0.16733 | 0.0 | 0.13 Comm | 0.029177 | 0.029177 | 0.029177 | 0.0 | 0.02 Output | 0.00011304 | 0.00011304 | 0.00011304 | 0.0 | 0.00 Modify | 0.12498 | 0.12498 | 0.12498 | 0.0 | 0.10 Other | | 0.01264 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6417 ave 6417 max 6417 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: 539538 ave 539538 max 539538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539538 Ave neighs/atom = 134.8845 Neighbor list builds = 9 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -5887.8034 -5887.8034 -6049.7566 -6049.7566 313.30942 313.30942 95033.412 95033.412 -58.1426 -58.1426 3000 -5874.2062 -5874.2062 -6041.3685 -6041.3685 323.38688 323.38688 95122.74 95122.74 13.663814 13.663814 Loop time of 128.632 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.731 hours/ns, 7.774 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 | 128.29 | 128.29 | 128.29 | 0.0 | 99.73 Neigh | 0.16948 | 0.16948 | 0.16948 | 0.0 | 0.13 Comm | 0.030438 | 0.030438 | 0.030438 | 0.0 | 0.02 Output | 9.4307e-05 | 9.4307e-05 | 9.4307e-05 | 0.0 | 0.00 Modify | 0.12847 | 0.12847 | 0.12847 | 0.0 | 0.10 Other | | 0.01301 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6377 ave 6377 max 6377 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: 539140 ave 539140 max 539140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539140 Ave neighs/atom = 134.785 Neighbor list builds = 9 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -5874.2062 -5874.2062 -6041.3685 -6041.3685 323.38688 323.38688 95122.74 95122.74 13.663814 13.663814 4000 -5886.6397 -5886.6397 -6046.8423 -6046.8423 309.92292 309.92292 95073.54 95073.54 -81.584453 -81.584453 Loop time of 127.687 on 1 procs for 1000 steps with 4000 atoms Performance: 0.677 ns/day, 35.469 hours/ns, 7.832 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 | 127.37 | 127.37 | 127.37 | 0.0 | 99.75 Neigh | 0.16115 | 0.16115 | 0.16115 | 0.0 | 0.13 Comm | 0.025832 | 0.025832 | 0.025832 | 0.0 | 0.02 Output | 0.00011676 | 0.00011676 | 0.00011676 | 0.0 | 0.00 Modify | 0.12234 | 0.12234 | 0.12234 | 0.0 | 0.10 Other | | 0.01146 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6300 ave 6300 max 6300 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: 539608 ave 539608 max 539608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539608 Ave neighs/atom = 134.902 Neighbor list builds = 9 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -5886.6397 -5886.6397 -6046.8423 -6046.8423 309.92292 309.92292 95073.54 95073.54 -81.584453 -81.584453 5000 -5877.4469 -5877.4469 -6040.8781 -6040.8781 316.16881 316.16881 95161.76 95161.76 -138.87571 -138.87571 Loop time of 128.101 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.584 hours/ns, 7.806 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 | 127.77 | 127.77 | 127.77 | 0.0 | 99.74 Neigh | 0.16622 | 0.16622 | 0.16622 | 0.0 | 0.13 Comm | 0.028122 | 0.028122 | 0.028122 | 0.0 | 0.02 Output | 6.1766e-05 | 6.1766e-05 | 6.1766e-05 | 0.0 | 0.00 Modify | 0.12583 | 0.12583 | 0.12583 | 0.0 | 0.10 Other | | 0.01211 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6331 ave 6331 max 6331 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: 538836 ave 538836 max 538836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538836 Ave neighs/atom = 134.709 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 314.821231637258, Press = -244.517305995141 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -5877.4469 -5877.4469 -6040.8781 -6040.8781 316.16881 316.16881 95161.76 95161.76 -138.87571 -138.87571 6000 -5884.205 -5884.205 -6043.4032 -6043.4032 307.97987 307.97987 94916.298 94916.298 532.54919 532.54919 Loop time of 127.395 on 1 procs for 1000 steps with 4000 atoms Performance: 0.678 ns/day, 35.388 hours/ns, 7.850 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 | 127.08 | 127.08 | 127.08 | 0.0 | 99.75 Neigh | 0.15939 | 0.15939 | 0.15939 | 0.0 | 0.13 Comm | 0.02493 | 0.02493 | 0.02493 | 0.0 | 0.02 Output | 6.951e-05 | 6.951e-05 | 6.951e-05 | 0.0 | 0.00 Modify | 0.12452 | 0.12452 | 0.12452 | 0.0 | 0.10 Other | | 0.01119 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6378 ave 6378 max 6378 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: 539882 ave 539882 max 539882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539882 Ave neighs/atom = 134.9705 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.456151916951, Press = -5.98643367275687 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -5884.205 -5884.205 -6043.4032 -6043.4032 307.97987 307.97987 94916.298 94916.298 532.54919 532.54919 7000 -5877.7877 -5877.7877 -6039.8058 -6039.8058 313.43504 313.43504 95291.095 95291.095 -525.58836 -525.58836 Loop time of 128.175 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.604 hours/ns, 7.802 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 | 127.84 | 127.84 | 127.84 | 0.0 | 99.74 Neigh | 0.16559 | 0.16559 | 0.16559 | 0.0 | 0.13 Comm | 0.027595 | 0.027595 | 0.027595 | 0.0 | 0.02 Output | 6.434e-05 | 6.434e-05 | 6.434e-05 | 0.0 | 0.00 Modify | 0.13 | 0.13 | 0.13 | 0.0 | 0.10 Other | | 0.01185 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6370 ave 6370 max 6370 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: 539706 ave 539706 max 539706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539706 Ave neighs/atom = 134.9265 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.16260799502, Press = 7.83258421766989 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -5877.7877 -5877.7877 -6039.8058 -6039.8058 313.43504 313.43504 95291.095 95291.095 -525.58836 -525.58836 8000 -5882.9192 -5882.9192 -6043.7898 -6043.7898 311.21493 311.21493 95127.039 95127.039 -122.74715 -122.74715 Loop time of 128.025 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.562 hours/ns, 7.811 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 | 127.69 | 127.69 | 127.69 | 0.0 | 99.74 Neigh | 0.16467 | 0.16467 | 0.16467 | 0.0 | 0.13 Comm | 0.027866 | 0.027866 | 0.027866 | 0.0 | 0.02 Output | 8.7304e-05 | 8.7304e-05 | 8.7304e-05 | 0.0 | 0.00 Modify | 0.13021 | 0.13021 | 0.13021 | 0.0 | 0.10 Other | | 0.01189 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6319 ave 6319 max 6319 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: 538592 ave 538592 max 538592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538592 Ave neighs/atom = 134.648 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.433366044803, Press = -14.332722648316 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -5882.9192 -5882.9192 -6043.7898 -6043.7898 311.21493 311.21493 95127.039 95127.039 -122.74715 -122.74715 9000 -5879.0747 -5879.0747 -6043.7512 -6043.7512 318.57791 318.57791 94980.31 94980.31 342.22181 342.22181 Loop time of 127.961 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.545 hours/ns, 7.815 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 | 127.61 | 127.61 | 127.61 | 0.0 | 99.73 Neigh | 0.1819 | 0.1819 | 0.1819 | 0.0 | 0.14 Comm | 0.026607 | 0.026607 | 0.026607 | 0.0 | 0.02 Output | 0.00014296 | 0.00014296 | 0.00014296 | 0.0 | 0.00 Modify | 0.12711 | 0.12711 | 0.12711 | 0.0 | 0.10 Other | | 0.01136 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6358 ave 6358 max 6358 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: 539572 ave 539572 max 539572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539572 Ave neighs/atom = 134.893 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.201331619341, Press = 0.300634131171074 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -5879.0747 -5879.0747 -6043.7512 -6043.7512 318.57791 318.57791 94980.31 94980.31 342.22181 342.22181 10000 -5888.298 -5888.298 -6047.1127 -6047.1127 307.2379 307.2379 95087.105 95087.105 -142.13492 -142.13492 Loop time of 128.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.670 hours/ns, 7.788 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 | 128.07 | 128.07 | 128.07 | 0.0 | 99.73 Neigh | 0.16926 | 0.16926 | 0.16926 | 0.0 | 0.13 Comm | 0.029606 | 0.029606 | 0.029606 | 0.0 | 0.02 Output | 6.0644e-05 | 6.0644e-05 | 6.0644e-05 | 0.0 | 0.00 Modify | 0.13267 | 0.13267 | 0.13267 | 0.0 | 0.10 Other | | 0.01269 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6338 ave 6338 max 6338 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: 539380 ave 539380 max 539380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539380 Ave neighs/atom = 134.845 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.042513253473, Press = -1.99488408979836 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -5888.298 -5888.298 -6047.1127 -6047.1127 307.2379 307.2379 95087.105 95087.105 -142.13492 -142.13492 11000 -5877.4056 -5877.4056 -6039.985 -6039.985 314.52089 314.52089 95099.371 95099.371 44.562996 44.562996 Loop time of 128.27 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.631 hours/ns, 7.796 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 | 127.95 | 127.95 | 127.95 | 0.0 | 99.75 Neigh | 0.16079 | 0.16079 | 0.16079 | 0.0 | 0.13 Comm | 0.025581 | 0.025581 | 0.025581 | 0.0 | 0.02 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.12627 | 0.12627 | 0.12627 | 0.0 | 0.10 Other | | 0.01088 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6296 ave 6296 max 6296 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: 538990 ave 538990 max 538990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538990 Ave neighs/atom = 134.7475 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.966635641818, Press = -3.81860428490241 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -5877.4056 -5877.4056 -6039.985 -6039.985 314.52089 314.52089 95099.371 95099.371 44.562996 44.562996 12000 -5882.073 -5882.073 -6042.7963 -6042.7963 310.93008 310.93008 95099.525 95099.525 -11.490685 -11.490685 Loop time of 128.023 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.562 hours/ns, 7.811 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 | 127.7 | 127.7 | 127.7 | 0.0 | 99.75 Neigh | 0.16103 | 0.16103 | 0.16103 | 0.0 | 0.13 Comm | 0.025265 | 0.025265 | 0.025265 | 0.0 | 0.02 Output | 5.4964e-05 | 5.4964e-05 | 5.4964e-05 | 0.0 | 0.00 Modify | 0.12608 | 0.12608 | 0.12608 | 0.0 | 0.10 Other | | 0.01089 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6363 ave 6363 max 6363 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: 539548 ave 539548 max 539548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539548 Ave neighs/atom = 134.887 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.178314863577, Press = -0.394484486496749 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -5882.073 -5882.073 -6042.7963 -6042.7963 310.93008 310.93008 95099.525 95099.525 -11.490685 -11.490685 13000 -5880.4379 -5880.4379 -6046.2016 -6046.2016 320.68124 320.68124 95230.831 95230.831 -479.05005 -479.05005 Loop time of 128.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.573 hours/ns, 7.809 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 | 127.76 | 127.76 | 127.76 | 0.0 | 99.76 Neigh | 0.14325 | 0.14325 | 0.14325 | 0.0 | 0.11 Comm | 0.024785 | 0.024785 | 0.024785 | 0.0 | 0.02 Output | 5.6055e-05 | 5.6055e-05 | 5.6055e-05 | 0.0 | 0.00 Modify | 0.12579 | 0.12579 | 0.12579 | 0.0 | 0.10 Other | | 0.01091 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6408 ave 6408 max 6408 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: 539032 ave 539032 max 539032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539032 Ave neighs/atom = 134.758 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 313.178108758661, Press = -2.40393509116125 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -5880.4379 -5880.4379 -6046.2016 -6046.2016 320.68124 320.68124 95230.831 95230.831 -479.05005 -479.05005 14000 -5883.6064 -5883.6064 -6047.0593 -6047.0593 316.21077 316.21077 94881.167 94881.167 519.78465 519.78465 Loop time of 128.263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.629 hours/ns, 7.796 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 | 127.96 | 127.96 | 127.96 | 0.0 | 99.76 Neigh | 0.14345 | 0.14345 | 0.14345 | 0.0 | 0.11 Comm | 0.025031 | 0.025031 | 0.025031 | 0.0 | 0.02 Output | 0.00013573 | 0.00013573 | 0.00013573 | 0.0 | 0.00 Modify | 0.12585 | 0.12585 | 0.12585 | 0.0 | 0.10 Other | | 0.01096 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6296 ave 6296 max 6296 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: 539164 ave 539164 max 539164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539164 Ave neighs/atom = 134.791 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 313.261675887073, Press = -2.82525986975428 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -5883.6064 -5883.6064 -6047.0593 -6047.0593 316.21077 316.21077 94881.167 94881.167 519.78465 519.78465 15000 -5882.8555 -5882.8555 -6045.0858 -6045.0858 313.84549 313.84549 95168.109 95168.109 -275.55814 -275.55814 Loop time of 128.346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.652 hours/ns, 7.791 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 | 128.02 | 128.02 | 128.02 | 0.0 | 99.75 Neigh | 0.16109 | 0.16109 | 0.16109 | 0.0 | 0.13 Comm | 0.025337 | 0.025337 | 0.025337 | 0.0 | 0.02 Output | 5.4412e-05 | 5.4412e-05 | 5.4412e-05 | 0.0 | 0.00 Modify | 0.12584 | 0.12584 | 0.12584 | 0.0 | 0.10 Other | | 0.01086 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6302 ave 6302 max 6302 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: 539276 ave 539276 max 539276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539276 Ave neighs/atom = 134.819 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.0577813736, Press = 2.08999141159453 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -5882.8555 -5882.8555 -6045.0858 -6045.0858 313.84549 313.84549 95168.109 95168.109 -275.55814 -275.55814 16000 -5880.0137 -5880.0137 -6043.7393 -6043.7393 316.73836 316.73836 95197.065 95197.065 -274.18882 -274.18882 Loop time of 128.184 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.607 hours/ns, 7.801 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 | 127.86 | 127.86 | 127.86 | 0.0 | 99.75 Neigh | 0.16092 | 0.16092 | 0.16092 | 0.0 | 0.13 Comm | 0.025195 | 0.025195 | 0.025195 | 0.0 | 0.02 Output | 0.00010073 | 0.00010073 | 0.00010073 | 0.0 | 0.00 Modify | 0.12612 | 0.12612 | 0.12612 | 0.0 | 0.10 Other | | 0.01101 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6331 ave 6331 max 6331 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: 539010 ave 539010 max 539010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539010 Ave neighs/atom = 134.7525 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.05104888991, Press = -2.31178898189341 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -5880.0137 -5880.0137 -6043.7393 -6043.7393 316.73836 316.73836 95197.065 95197.065 -274.18882 -274.18882 17000 -5880.2848 -5880.2848 -6044.8223 -6044.8223 318.30903 318.30903 95103.282 95103.282 -31.770813 -31.770813 Loop time of 127.938 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.538 hours/ns, 7.816 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 | 127.64 | 127.64 | 127.64 | 0.0 | 99.76 Neigh | 0.14198 | 0.14198 | 0.14198 | 0.0 | 0.11 Comm | 0.025111 | 0.025111 | 0.025111 | 0.0 | 0.02 Output | 9.6712e-05 | 9.6712e-05 | 9.6712e-05 | 0.0 | 0.00 Modify | 0.1233 | 0.1233 | 0.1233 | 0.0 | 0.10 Other | | 0.01134 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6277 ave 6277 max 6277 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: 539102 ave 539102 max 539102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539102 Ave neighs/atom = 134.7755 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 313.031521938772, Press = -1.2245101375062 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -5880.2848 -5880.2848 -6044.8223 -6044.8223 318.30903 318.30903 95103.282 95103.282 -31.770813 -31.770813 18000 -5882.3021 -5882.3021 -6044.0557 -6044.0557 312.92331 312.92331 95043.337 95043.337 110.38123 110.38123 Loop time of 128.191 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.609 hours/ns, 7.801 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 | 127.89 | 127.89 | 127.89 | 0.0 | 99.76 Neigh | 0.14257 | 0.14257 | 0.14257 | 0.0 | 0.11 Comm | 0.02496 | 0.02496 | 0.02496 | 0.0 | 0.02 Output | 6.7586e-05 | 6.7586e-05 | 6.7586e-05 | 0.0 | 0.00 Modify | 0.12287 | 0.12287 | 0.12287 | 0.0 | 0.10 Other | | 0.0111 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6366 ave 6366 max 6366 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: 539082 ave 539082 max 539082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539082 Ave neighs/atom = 134.7705 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 313.086501296013, Press = -0.614872712504532 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -5882.3021 -5882.3021 -6044.0557 -6044.0557 312.92331 312.92331 95043.337 95043.337 110.38123 110.38123 19000 -5877.6333 -5877.6333 -6043.5773 -6043.5773 321.0299 321.0299 95188.404 95188.404 -192.96186 -192.96186 Loop time of 128.186 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.607 hours/ns, 7.801 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 | 127.87 | 127.87 | 127.87 | 0.0 | 99.75 Neigh | 0.16036 | 0.16036 | 0.16036 | 0.0 | 0.13 Comm | 0.025019 | 0.025019 | 0.025019 | 0.0 | 0.02 Output | 5.2348e-05 | 5.2348e-05 | 5.2348e-05 | 0.0 | 0.00 Modify | 0.12291 | 0.12291 | 0.12291 | 0.0 | 0.10 Other | | 0.01104 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6321 ave 6321 max 6321 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: 539424 ave 539424 max 539424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539424 Ave neighs/atom = 134.856 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.134018287292, Press = -0.326762173866082 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -5877.6333 -5877.6333 -6043.5773 -6043.5773 321.0299 321.0299 95188.404 95188.404 -192.96186 -192.96186 20000 -5882.6119 -5882.6119 -6043.7935 -6043.7935 311.8169 311.8169 95131.018 95131.018 -166.31939 -166.31939 Loop time of 128.243 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.623 hours/ns, 7.798 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 | 127.91 | 127.91 | 127.91 | 0.0 | 99.74 Neigh | 0.17839 | 0.17839 | 0.17839 | 0.0 | 0.14 Comm | 0.025105 | 0.025105 | 0.025105 | 0.0 | 0.02 Output | 5.2258e-05 | 5.2258e-05 | 5.2258e-05 | 0.0 | 0.00 Modify | 0.12277 | 0.12277 | 0.12277 | 0.0 | 0.10 Other | | 0.01101 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 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: 539052 ave 539052 max 539052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539052 Ave neighs/atom = 134.763 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.16541265623, Press = -1.64596306279601 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -5882.6119 -5882.6119 -6043.7935 -6043.7935 311.8169 311.8169 95131.018 95131.018 -166.31939 -166.31939 21000 -5877.4626 -5877.4626 -6039.9213 -6039.9213 314.28734 314.28734 95062.893 95062.893 213.30652 213.30652 Loop time of 128.382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.662 hours/ns, 7.789 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 | 128.06 | 128.06 | 128.06 | 0.0 | 99.75 Neigh | 0.15997 | 0.15997 | 0.15997 | 0.0 | 0.12 Comm | 0.025065 | 0.025065 | 0.025065 | 0.0 | 0.02 Output | 5.1837e-05 | 5.1837e-05 | 5.1837e-05 | 0.0 | 0.00 Modify | 0.12284 | 0.12284 | 0.12284 | 0.0 | 0.10 Other | | 0.0111 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 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: 539266 ave 539266 max 539266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539266 Ave neighs/atom = 134.8165 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.105065684773, Press = -0.880405851655272 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -5877.4626 -5877.4626 -6039.9213 -6039.9213 314.28734 314.28734 95062.893 95062.893 213.30652 213.30652 22000 -5880.9557 -5880.9557 -6042.6731 -6042.6731 312.85335 312.85335 95185.411 95185.411 -226.68588 -226.68588 Loop time of 128.184 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.607 hours/ns, 7.801 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 | 127.88 | 127.88 | 127.88 | 0.0 | 99.76 Neigh | 0.14241 | 0.14241 | 0.14241 | 0.0 | 0.11 Comm | 0.024898 | 0.024898 | 0.024898 | 0.0 | 0.02 Output | 5.321e-05 | 5.321e-05 | 5.321e-05 | 0.0 | 0.00 Modify | 0.12282 | 0.12282 | 0.12282 | 0.0 | 0.10 Other | | 0.01109 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6364 ave 6364 max 6364 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: 539648 ave 539648 max 539648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539648 Ave neighs/atom = 134.912 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 313.119709803586, Press = 0.232197126406024 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -5880.9557 -5880.9557 -6042.6731 -6042.6731 312.85335 312.85335 95185.411 95185.411 -226.68588 -226.68588 23000 -5880.8558 -5880.8558 -6046.1177 -6046.1177 319.71037 319.71037 95139.157 95139.157 -192.28526 -192.28526 Loop time of 128.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.609 hours/ns, 7.801 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 | 127.89 | 127.89 | 127.89 | 0.0 | 99.77 Neigh | 0.14208 | 0.14208 | 0.14208 | 0.0 | 0.11 Comm | 0.024922 | 0.024922 | 0.024922 | 0.0 | 0.02 Output | 5.3019e-05 | 5.3019e-05 | 5.3019e-05 | 0.0 | 0.00 Modify | 0.1227 | 0.1227 | 0.1227 | 0.0 | 0.10 Other | | 0.01108 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6348 ave 6348 max 6348 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: 539016 ave 539016 max 539016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539016 Ave neighs/atom = 134.754 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 313.193019821893, Press = -2.0859458400656 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -5880.8558 -5880.8558 -6046.1177 -6046.1177 319.71037 319.71037 95139.157 95139.157 -192.28526 -192.28526 24000 -5877.2333 -5877.2333 -6041.5339 -6041.5339 317.85066 317.85066 94957.549 94957.549 434.53941 434.53941 Loop time of 128.226 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.618 hours/ns, 7.799 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 | 127.91 | 127.91 | 127.91 | 0.0 | 99.75 Neigh | 0.1606 | 0.1606 | 0.1606 | 0.0 | 0.13 Comm | 0.025093 | 0.025093 | 0.025093 | 0.0 | 0.02 Output | 5.2428e-05 | 5.2428e-05 | 5.2428e-05 | 0.0 | 0.00 Modify | 0.12285 | 0.12285 | 0.12285 | 0.0 | 0.10 Other | | 0.01105 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6308 ave 6308 max 6308 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: 539314 ave 539314 max 539314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539314 Ave neighs/atom = 134.8285 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.189453874372, Press = -0.360660294369229 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -5877.2333 -5877.2333 -6041.5339 -6041.5339 317.85066 317.85066 94957.549 94957.549 434.53941 434.53941 25000 -5881.9103 -5881.9103 -6043.1441 -6043.1441 311.91779 311.91779 95344.23 95344.23 -761.78295 -761.78295 Loop time of 128.427 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.674 hours/ns, 7.787 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 | 128.11 | 128.11 | 128.11 | 0.0 | 99.75 Neigh | 0.16028 | 0.16028 | 0.16028 | 0.0 | 0.12 Comm | 0.0251 | 0.0251 | 0.0251 | 0.0 | 0.02 Output | 5.0885e-05 | 5.0885e-05 | 5.0885e-05 | 0.0 | 0.00 Modify | 0.12278 | 0.12278 | 0.12278 | 0.0 | 0.10 Other | | 0.01106 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6358 ave 6358 max 6358 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: 539898 ave 539898 max 539898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539898 Ave neighs/atom = 134.9745 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.119501579328, Press = 0.873462041490957 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -5881.9103 -5881.9103 -6043.1441 -6043.1441 311.91779 311.91779 95344.23 95344.23 -761.78295 -761.78295 26000 -5878.5392 -5878.5392 -6043.9714 -6043.9714 320.03974 320.03974 95131.062 95131.062 -94.11733 -94.11733 Loop time of 128.194 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.609 hours/ns, 7.801 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 | 127.86 | 127.86 | 127.86 | 0.0 | 99.74 Neigh | 0.17876 | 0.17876 | 0.17876 | 0.0 | 0.14 Comm | 0.02513 | 0.02513 | 0.02513 | 0.0 | 0.02 Output | 5.344e-05 | 5.344e-05 | 5.344e-05 | 0.0 | 0.00 Modify | 0.12283 | 0.12283 | 0.12283 | 0.0 | 0.10 Other | | 0.01104 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6308 ave 6308 max 6308 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: 539014 ave 539014 max 539014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539014 Ave neighs/atom = 134.7535 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.132506404115, Press = -1.96822645829292 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -5878.5392 -5878.5392 -6043.9714 -6043.9714 320.03974 320.03974 95131.062 95131.062 -94.11733 -94.11733 27000 -5885.3562 -5885.3562 -6045.0854 -6045.0854 309.00686 309.00686 94976.866 94976.866 213.80207 213.80207 Loop time of 128.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.642 hours/ns, 7.794 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 | 127.99 | 127.99 | 127.99 | 0.0 | 99.75 Neigh | 0.15984 | 0.15984 | 0.15984 | 0.0 | 0.12 Comm | 0.025095 | 0.025095 | 0.025095 | 0.0 | 0.02 Output | 4.9563e-05 | 4.9563e-05 | 4.9563e-05 | 0.0 | 0.00 Modify | 0.12287 | 0.12287 | 0.12287 | 0.0 | 0.10 Other | | 0.01108 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6337 ave 6337 max 6337 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: 539764 ave 539764 max 539764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539764 Ave neighs/atom = 134.941 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.134529273459, Press = -0.255831980594517 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -5885.3562 -5885.3562 -6045.0854 -6045.0854 309.00686 309.00686 94976.866 94976.866 213.80207 213.80207 28000 -5877.9144 -5877.9144 -6042.2894 -6042.2894 317.99466 317.99466 95208.849 95208.849 -282.43496 -282.43496 Loop time of 128.054 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.570 hours/ns, 7.809 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 | 127.73 | 127.73 | 127.73 | 0.0 | 99.75 Neigh | 0.15984 | 0.15984 | 0.15984 | 0.0 | 0.12 Comm | 0.025056 | 0.025056 | 0.025056 | 0.0 | 0.02 Output | 5.1847e-05 | 5.1847e-05 | 5.1847e-05 | 0.0 | 0.00 Modify | 0.12277 | 0.12277 | 0.12277 | 0.0 | 0.10 Other | | 0.01107 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6277 ave 6277 max 6277 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: 539136 ave 539136 max 539136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539136 Ave neighs/atom = 134.784 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.118163202233, Press = -0.721201674734464 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -5877.9144 -5877.9144 -6042.2894 -6042.2894 317.99466 317.99466 95208.849 95208.849 -282.43496 -282.43496 29000 -5883.7107 -5883.7107 -6046.7963 -6046.7963 315.50005 315.50005 94968.521 94968.521 196.18831 196.18831 Loop time of 128.163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.601 hours/ns, 7.803 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 | 127.84 | 127.84 | 127.84 | 0.0 | 99.75 Neigh | 0.16023 | 0.16023 | 0.16023 | 0.0 | 0.13 Comm | 0.025148 | 0.025148 | 0.025148 | 0.0 | 0.02 Output | 5.283e-05 | 5.283e-05 | 5.283e-05 | 0.0 | 0.00 Modify | 0.1227 | 0.1227 | 0.1227 | 0.0 | 0.10 Other | | 0.01105 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6375 ave 6375 max 6375 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: 539546 ave 539546 max 539546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539546 Ave neighs/atom = 134.8865 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.102489150179, Press = -1.06410000175334 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -5883.7107 -5883.7107 -6046.7963 -6046.7963 315.50005 315.50005 94968.521 94968.521 196.18831 196.18831 30000 -5880.414 -5880.414 -6043.3678 -6043.3678 315.24529 315.24529 95071.943 95071.943 75.142761 75.142761 Loop time of 128.157 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.599 hours/ns, 7.803 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 | 127.84 | 127.84 | 127.84 | 0.0 | 99.75 Neigh | 0.15998 | 0.15998 | 0.15998 | 0.0 | 0.12 Comm | 0.025257 | 0.025257 | 0.025257 | 0.0 | 0.02 Output | 5.2328e-05 | 5.2328e-05 | 5.2328e-05 | 0.0 | 0.00 Modify | 0.12275 | 0.12275 | 0.12275 | 0.0 | 0.10 Other | | 0.01105 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6408 ave 6408 max 6408 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: 539570 ave 539570 max 539570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539570 Ave neighs/atom = 134.8925 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.082082528952, Press = 0.865011946637756 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -5880.414 -5880.414 -6043.3678 -6043.3678 315.24529 315.24529 95071.943 95071.943 75.142761 75.142761 31000 -5879.5148 -5879.5148 -6041.3624 -6041.3624 313.10514 313.10514 95355.925 95355.925 -728.72158 -728.72158 Loop time of 128.068 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.575 hours/ns, 7.808 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 | 127.73 | 127.73 | 127.73 | 0.0 | 99.74 Neigh | 0.17794 | 0.17794 | 0.17794 .15929 | 0.15929 | 0.0 | 0.12 Comm | 0.025425 | 0.025425 | 0.025425 | 0.0 | 0.02 Output | 8.0982e-05 | 8.0982e-05 | 8.0982e-05 | 0.0 | 0.00 Modify | 0.12425 | 0.12425 | 0.12425 | 0.0 | 0.10 Other | | 0.01086 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6312 ave 6312 max 6312 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: 538342 ave 538342 max 538342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538342 Ave neighs/atom = 134.5855 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.615303648205, Press = 0.171767764472126 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -5862.075 -5862.075 -6033.2773 -6033.2773 331.20258 331.20258 95218.233 95218.233 42.982221 42.982221 32000 -5858.3969 -5858.3969 -6029.8924 -6029.8924 331.76972 331.76972 95394.911 95394.911 -336.35349 -336.35349 Loop time of 128.211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.614 hours/ns, 7.800 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 | 127.89 | 127.89 | 127.89 | 0.0 | 99.75 Neigh | 0.1601 | 0.1601 | 0.1601 | 0.0 | 0.12 Comm | 0.02563 | 0.02563 | 0.02563 | 0.0 | 0.02 Output | 6.0374e-05 | 6.0374e-05 | 6.0374e-05 | 0.0 | 0.00 Modify | 0.12424 | 0.12424 | 0.12424 | 0.0 | 0.10 Other | | 0.01088 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6262 ave 6262 max 6262 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: 538240 ave 538240 max 538240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538240 Ave neighs/atom = 134.56 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.528004645207, Press = -0.214079537754325 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -5858.3969 -5858.3969 -6029.8924 -6029.8924 331.76972 331.76972 95394.911 95394.911 -336.35349 -336.35349 33000 -5860.4112 -5860.4112 -6033.7272 -6033.7272 335.29144 335.29144 95238.968 95238.968 -26.614706 -26.614706 Loop time of 128.048 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.569 hours/ns, 7.810 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 | 127.73 | 127.73 | 127.73 | 0.0 | 99.75 Neigh | 0.16045 | 0.16045 | 0.16045 | 0.0 | 0.13 Comm | 0.025555 | 0.025555 | 0.025555 | 0.0 | 0.02 Output | 6.9471e-05 | 6.9471e-05 | 6.9471e-05 | 0.0 | 0.00 Modify | 0.12422 | 0.12422 | 0.12422 | 0.0 | 0.10 Other | | 0.01079 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6420 ave 6420 max 6420 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: 538310 ave 538310 max 538310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538310 Ave neighs/atom = 134.5775 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.504885656535, Press = -0.541477702276434 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -5860.4112 -5860.4112 -6033.7272 -6033.7272 335.29144 335.29144 95238.968 95238.968 -26.614706 -26.614706 34000 -5859.2543 -5859.2543 -6031.0462 -6031.0462 332.34301 332.34301 95201.613 95201.613 169.05736 169.05736 Loop time of 127.997 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.555 hours/ns, 7.813 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 | 127.66 | 127.66 | 127.66 | 0.0 | 99.74 Neigh | 0.17676 | 0.17676 | 0.17676 | 0.0 | 0.14 Comm | 0.025749 | 0.025749 | 0.025749 | 0.0 | 0.02 Output | 7.979e-05 | 7.979e-05 | 7.979e-05 | 0.0 | 0.00 Modify | 0.12427 | 0.12427 | 0.12427 | 0.0 | 0.10 Other | | 0.01075 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6366 ave 6366 max 6366 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: 538246 ave 538246 max 538246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538246 Ave neighs/atom = 134.5615 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.592279712872, Press = -0.659768271255713 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -5859.2543 -5859.2543 -6031.0462 -6031.0462 332.34301 332.34301 95201.613 95201.613 169.05736 169.05736 35000 -5857.8383 -5857.8383 -6032.4963 -6032.4963 337.88787 337.88787 95008.942 95008.942 680.4103 680.4103 Loop time of 128.048 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.569 hours/ns, 7.810 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 | 127.73 | 127.73 | 127.73 | 0.0 | 99.75 Neigh | 0.15984 | 0.15984 | 0.15984 | 0.0 | 0.12 Comm | 0.02564 | 0.02564 | 0.02564 | 0.0 | 0.02 Output | 6.9531e-05 | 6.9531e-05 | 6.9531e-05 | 0.0 | 0.00 Modify | 0.12426 | 0.12426 | 0.12426 | 0.0 | 0.10 Other | | 0.01084 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6261 ave 6261 max 6261 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: 539024 ave 539024 max 539024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539024 Ave neighs/atom = 134.756 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.60641256385, Press = 0.612411470765276 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -5857.8383 -5857.8383 -6032.4963 -6032.4963 337.88787 337.88787 95008.942 95008.942 680.4103 680.4103 36000 -5862.3436 -5862.3436 -6035.0933 -6035.0933 334.19594 334.19594 95363.105 95363.105 -403.5976 -403.5976 Loop time of 128.286 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.635 hours/ns, 7.795 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 | 127.95 | 127.95 | 127.95 | 0.0 | 99.74 Neigh | 0.17771 | 0.17771 | 0.17771 | 0.0 | 0.14 Comm | 0.025716 | 0.025716 | 0.025716 | 0.0 | 0.02 Output | 6.7917e-05 | 6.7917e-05 | 6.7917e-05 | 0.0 | 0.00 Modify | 0.12439 | 0.12439 | 0.12439 | 0.0 | 0.10 Other | | 0.01077 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6356 ave 6356 max 6356 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: 538836 ave 538836 max 538836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538836 Ave neighs/atom = 134.709 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.605093620683, Press = 1.01614864832961 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -5862.3436 -5862.3436 -6035.0933 -6035.0933 334.19594 334.19594 95363.105 95363.105 -403.5976 -403.5976 37000 -5859.4535 -5859.4535 -6031.6212 -6031.6212 333.07006 333.07006 95405.849 95405.849 -395.64311 -395.64311 Loop time of 128.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.600 hours/ns, 7.803 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 | 127.82 | 127.82 | 127.82 | 0.0 | 99.74 Neigh | 0.17765 | 0.17765 | 0.17765 | 0.0 | 0.14 Comm | 0.025655 | 0.025655 | 0.025655 | 0.0 | 0.02 Output | 8.023e-05 | 8.023e-05 | 8.023e-05 | 0.0 | 0.00 Modify | 0.12435 | 0.12435 | 0.12435 | 0.0 | 0.10 Other | | 0.01078 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6383 ave 6383 max 6383 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: 538502 ave 538502 max 538502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538502 Ave neighs/atom = 134.6255 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.563871163565, Press = -0.462862556727854 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -5859.4535 -5859.4535 -6031.6212 -6031.6212 333.07006 333.07006 95405.849 95405.849 -395.64311 -395.64311 38000 -5864.9092 -5864.9092 -6036.5475 -6036.5475 332.04599 332.04599 95172.701 95172.701 162.6755 162.6755 Loop time of 128.152 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.598 hours/ns, 7.803 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 | 127.83 | 127.83 | 127.83 | 0.0 | 99.75 Neigh | 0.15964 | 0.15964 | 0.15964 | 0.0 | 0.12 Comm | 0.02567 | 0.02567 | 0.02567 | 0.0 | 0.02 Output | 7.985e-05 | 7.985e-05 | 7.985e-05 | 0.0 | 0.00 Modify | 0.12443 | 0.12443 | 0.12443 | 0.0 | 0.10 Other | | 0.01072 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6318 ave 6318 max 6318 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: 538938 ave 538938 max 538938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538938 Ave neighs/atom = 134.7345 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.546150712508, Press = -0.598613510630417 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -5864.9092 -5864.9092 -6036.5475 -6036.5475 332.04599 332.04599 95172.701 95172.701 162.6755 162.6755 39000 -5858.9805 -5858.9805 -6028.4894 -6028.4894 327.92648 327.92648 95113.535 95113.535 523.05934 523.05934 Loop time of 128.06 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.572 hours/ns, 7.809 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 | 127.74 | 127.74 | 127.74 | 0.0 | 99.75 Neigh | 0.16013 | 0.16013 | 0.16013 | 0.0 | 0.13 Comm | 0.025583 | 0.025583 | 0.025583 | 0.0 | 0.02 Output | 7.8527e-05 | 7.8527e-05 | 7.8527e-05 | 0.0 | 0.00 Modify | 0.12439 | 0.12439 | 0.12439 | 0.0 | 0.10 Other | | 0.01085 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6316 ave 6316 max 6316 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: 538682 ave 538682 max 538682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538682 Ave neighs/atom = 134.6705 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.502352290434, Press = 0.2341604345734 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -5858.9805 -5858.9805 -6028.4894 -6028.4894 327.92648 327.92648 95113.535 95113.535 523.05934 523.05934 40000 -5862.6585 -5862.6585 -6033.711 -6033.711 330.91266 330.91266 95347.474 95347.474 -328.5168 -328.5168 Loop time of 128.215 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.615 hours/ns, 7.799 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 | 127.88 | 127.88 | 127.88 | 0.0 | 99.74 Neigh | 0.17792 | 0.17792 | 0.17792 | 0.0 | 0.14 Comm | 0.025778 | 0.025778 | 0.025778 | 0.0 | 0.02 Output | 6.413e-05 | 6.413e-05 | 6.413e-05 | 0.0 | 0.00 Modify | 0.12399 | 0.12399 | 0.12399 | 0.0 | 0.10 Other | | 0.01077 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6377 ave 6377 max 6377 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: 538798 ave 538798 max 538798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538798 Ave neighs/atom = 134.6995 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.466670563518, Press = 0.527036687667777 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -5862.6585 -5862.6585 -6033.711 -6033.711 330.91266 330.91266 95347.474 95347.474 -328.5168 -328.5168 41000 -5857.7482 -5857.7482 -6029.607 -6029.607 332.47253 332.47253 95419.618 95419.618 -438.49852 -438.49852 Loop time of 127.974 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.548 hours/ns, 7.814 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 | 127.65 | 127.65 | 127.65 | 0.0 | 99.75 Neigh | 0.1595 | 0.1595 | 0.1595 | 0.0 | 0.12 Comm | 0.025506 | 0.025506 | 0.025506 | 0.0 | 0.02 Output | 6.7327e-05 | 6.7327e-05 | 6.7327e-05 | 0.0 | 0.00 Modify | 0.12409 | 0.12409 | 0.12409 | 0.0 | 0.10 Other | | 0.01082 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6342 ave 6342 max 6342 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: 537904 ave 537904 max 537904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537904 Ave neighs/atom = 134.476 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.439472650914, Press = -0.754898407128799 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -5857.7482 -5857.7482 -6029.607 -6029.607 332.47253 332.47253 95419.618 95419.618 -438.49852 -438.49852 42000 -5859.7119 -5859.7119 -6032.7145 -6032.7145 334.68514 334.68514 95133.49 95133.49 317.71126 317.71126 Loop time of 128.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.664 hours/ns, 7.789 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 | 128.05 | 128.05 | 128.05 | 0.0 | 99.74 Neigh | 0.17762 | 0.17762 | 0.17762 | 0.0 | 0.14 Comm | 0.025737 | 0.025737 | 0.025737 | 0.0 | 0.02 Output | 6.5613e-05 | 6.5613e-05 | 6.5613e-05 | 0.0 | 0.00 Modify | 0.12397 | 0.12397 | 0.12397 | 0.0 | 0.10 Other | | 0.01088 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6314 ave 6314 max 6314 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: 538604 ave 538604 max 538604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538604 Ave neighs/atom = 134.651 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.51300093655, Press = -0.310500655435752 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -5859.7119 -5859.7119 -6032.7145 -6032.7145 334.68514 334.68514 95133.49 95133.49 317.71126 317.71126 43000 -5859.4458 -5859.4458 -6032.6487 -6032.6487 335.07266 335.07266 95308.041 95308.041 -133.78072 -133.78072 Loop time of 128.072 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.576 hours/ns, 7.808 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 | 127.75 | 127.75 | 127.75 | 0.0 | 99.75 Neigh | 0.1598 | 0.1598 | 0.1598 | 0.0 | 0.12 Comm | 0.025694 | 0.025694 | 0.025694 | 0.0 | 0.02 Output | 7.5973e-05 | 7.5973e-05 | 7.5973e-05 | 0.0 | 0.00 Modify | 0.12416 | 0.12416 | 0.12416 | 0.0 | 0.10 Other | | 0.01087 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6361 ave 6361 max 6361 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: 538546 ave 538546 max 538546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538546 Ave neighs/atom = 134.6365 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.469755341946, Press = 0.239470026557879 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -5859.4458 -5859.4458 -6032.6487 -6032.6487 335.07266 335.07266 95308.041 95308.041 -133.78072 -133.78072 44000 -5862.9085 -5862.9085 -6032.4968 -6032.4968 328.08002 328.08002 95265.601 95265.601 -79.113141 -79.113141 Loop time of 128.319 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.644 hours/ns, 7.793 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128 | 128 | 128 | 0.0 | 99.75 Neigh | 0.15932 | 0.15932 | 0.15932 | 0.0 | 0.12 Comm | 0.025533 | 0.025533 | 0.025533 | 0.0 | 0.02 Output | 7.0963e-05 | 7.0963e-05 | 7.0963e-05 | 0.0 | 0.00 Modify | 0.12415 | 0.12415 | 0.12415 | 0.0 | 0.10 Other | | 0.01087 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6357 ave 6357 max 6357 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: 538188 ave 538188 max 538188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538188 Ave neighs/atom = 134.547 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.488913898215, Press = -0.209897997914762 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -5862.9085 -5862.9085 -6032.4968 -6032.4968 328.08002 328.08002 95265.601 95265.601 -79.113141 -79.113141 45000 -5859.799 -5859.799 -6034.4187 -6034.4187 337.81364 337.81364 95240.538 95240.538 35.966745 35.966745 Loop time of 128.118 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.588 hours/ns, 7.805 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 | 127.8 | 127.8 | 127.8 | 0.0 | 99.75 Neigh | 0.15994 | 0.15994 | 0.15994 | 0.0 | 0.12 Comm | 0.025514 | 0.025514 | 0.025514 | 0.0 | 0.02 Output | 0.00016217 | 0.00016217 | 0.00016217 | 0.0 | 0.00 Modify | 0.12399 | 0.12399 | 0.12399 | 0.0 | 0.10 Other | | 0.01068 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6230 ave 6230 max 6230 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: 538270 ave 538270 max 538270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538270 Ave neighs/atom = 134.5675 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.494828108712, Press = -0.32651761910672 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -5859.799 -5859.799 -6034.4187 -6034.4187 337.81364 337.81364 95240.538 95240.538 35.966745 35.966745 46000 -5860.6854 -5860.6854 -6033.6645 -6033.6645 334.63985 334.63985 95119.063 95119.063 411.02082 411.02082 Loop time of 128.184 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.607 hours/ns, 7.801 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.87 | 127.87 | 127.87 | 0.0 | 99.75 Neigh | 0.15989 | 0.15989 | 0.15989 | 0.0 | 0.12 Comm | 0.024995 | 0.024995 | 0.024995 | 0.0 | 0.02 Output | 8.4889e-05 | 8.4889e-05 | 8.4889e-05 | 0.0 | 0.00 Modify | 0.12296 | 0.12296 | 0.12296 | 0.0 | 0.10 Other | | 0.01063 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6299 ave 6299 max 6299 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: 538496 ave 538496 max 538496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538496 Ave neighs/atom = 134.624 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.518776807234, Press = -0.21939317910862 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -5860.6854 -5860.6854 -6033.6645 -6033.6645 334.63985 334.63985 95119.063 95119.063 411.02082 411.02082 47000 -5861.2079 -5861.2079 -6034.2689 -6034.2689 334.79827 334.79827 95201.615 95201.615 98.003122 98.003122 Loop time of 127.849 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.514 hours/ns, 7.822 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 | 127.53 | 127.53 | 127.53 | 0.0 | 99.75 Neigh | 0.16012 | 0.16012 | 0.16012 | 0.0 | 0.13 Comm | 0.024548 | 0.024548 | 0.024548 | 0.0 | 0.02 Output | 5.868e-05 | 5.868e-05 | 5.868e-05 | 0.0 | 0.00 Modify | 0.1224 | 0.1224 | 0.1224 | 0.0 | 0.10 Other | | 0.01065 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6458 ave 6458 max 6458 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: 539318 ave 539318 max 539318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539318 Ave neighs/atom = 134.8295 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.474455678799, Press = 0.696074496491489 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -5861.2079 -5861.2079 -6034.2689 -6034.2689 334.79827 334.79827 95201.615 95201.615 98.003122 98.003122 48000 -5862.4166 -5862.4166 -6031.3765 -6031.3765 326.8644 326.8644 95470.265 95470.265 -588.00801 -588.00801 Loop time of 127.993 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.554 hours/ns, 7.813 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.66 | 127.66 | 127.66 | 0.0 | 99.74 Neigh | 0.1774 | 0.1774 | 0.1774 | 0.0 | 0.14 Comm | 0.024691 | 0.024691 | 0.024691 | 0.0 | 0.02 Output | 6.1556e-05 | 6.1556e-05 | 6.1556e-05 | 0.0 | 0.00 Modify | 0.12264 | 0.12264 | 0.12264 | 0.0 | 0.10 Other | | 0.0106 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6378 ave 6378 max 6378 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: 537970 ave 537970 max 537970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537970 Ave neighs/atom = 134.4925 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.44749241156, Press = -0.230121370575891 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -5862.4166 -5862.4166 -6031.3765 -6031.3765 326.8644 326.8644 95470.265 95470.265 -588.00801 -588.00801 49000 -5860.8358 -5860.8358 -6033.9576 -6033.9576 334.91589 334.91589 95250.239 95250.239 -6.4744389 -6.4744389 Loop time of 127.954 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.543 hours/ns, 7.815 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 | 127.64 | 127.64 | 127.64 | 0.0 | 99.75 Neigh | 0.15969 | 0.15969 | 0.15969 | 0.0 | 0.12 Comm | 0.024644 | 0.024644 | 0.024644 | 0.0 | 0.02 Output | 6.377e-05 | 6.377e-05 | 6.377e-05 | 0.0 | 0.00 Modify | 0.12269 | 0.12269 | 0.12269 | 0.0 | 0.10 Other | | 0.01059 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6230 ave 6230 max 6230 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: 538198 ave 538198 max 538198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538198 Ave neighs/atom = 134.5495 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.386864736794, Press = -0.521976471773497 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -5860.8358 -5860.8358 -6033.9576 -6033.9576 334.91589 334.91589 95250.239 95250.239 -6.4744389 -6.4744389 50000 -5864.5561 -5864.5561 -6037.3238 -6037.3238 334.23086 334.23086 95140.067 95140.067 187.64684 187.64684 Loop time of 127.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.544 hours/ns, 7.815 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.64 | 127.64 | 127.64 | 0.0 | 99.75 Neigh | 0.16023 | 0.16023 | 0.16023 | 0.0 | 0.13 Comm | 0.024746 | 0.024746 | 0.024746 | 0.0 | 0.02 Output | 7.3097e-05 | 7.3097e-05 | 7.3097e-05 | 0.0 | 0.00 Modify | 0.12269 | 0.12269 | 0.12269 | 0.0 | 0.10 Other | | 0.01057 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6312 ave 6312 max 6312 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: 538748 ave 538748 max 538748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538748 Ave neighs/atom = 134.687 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.380380246035, Press = -0.158515620417392 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -5864.5561 -5864.5561 -6037.3238 -6037.3238 334.23086 334.23086 95140.067 95140.067 187.64684 187.64684 51000 -5860.5747 -5860.5747 -6033.9258 -6033.9258 335.35943 335.35943 95235.999 95235.999 25.773391 25.773391 Loop time of 128.001 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.556 hours/ns, 7.812 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.68 | 127.68 | 127.68 | 0.0 | 99.75 Neigh | 0.16023 | 0.16023 | 0.16023 | 0.0 | 0.13 Comm | 0.024513 | 0.024513 | 0.024513 | 0.0 | 0.02 Output | 7.3137e-05 | 7.3137e-05 | 7.3137e-05 | 0.0 | 0.00 Modify | 0.12255 | 0.12255 | 0.12255 | 0.0 | 0.10 Other | | 0.01056 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6425 ave 6425 max 6425 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: 538820 ave 538820 max 538820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538820 Ave neighs/atom = 134.705 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.36813064708, Press = 0.071677193529976 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -5860.5747 -5860.5747 -6033.9258 -6033.9258 335.35943 335.35943 95235.999 95235.999 25.773391 25.773391 52000 -5861.0844 -5861.0844 -6034.0759 -6034.0759 334.66378 334.66378 95298.212 95298.212 -132.85937 -132.85937 Loop time of 127.8 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.500 hours/ns, 7.825 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 | 127.48 | 127.48 | 127.48 | 0.0 | 99.75 Neigh | 0.15986 | 0.15986 | 0.15986 | 0.0 | 0.13 Comm | 0.024569 | 0.024569 | 0.024569 | 0.0 | 0.02 Output | 7.0001e-05 | 7.0001e-05 | 7.0001e-05 | 0.0 | 0.00 Modify | 0.12266 | 0.12266 | 0.12266 | 0.0 | 0.10 Other | | 0.01046 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6314 ave 6314 max 6314 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: 538272 ave 538272 max 538272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538272 Ave neighs/atom = 134.568 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.396654536617, Press = -0.189105674698943 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -5861.0844 -5861.0844 -6034.0759 -6034.0759 334.66378 334.66378 95298.212 95298.212 -132.85937 -132.85937 53000 -5857.8863 -5857.8863 -6032.0879 -6032.0879 337.00492 337.00492 95236.939 95236.939 122.85905 122.85905 Loop time of 127.941 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.539 hours/ns, 7.816 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.62 | 127.62 | 127.62 | 0.0 | 99.75 Neigh | 0.16051 | 0.16051 | 0.16051 | 0.0 | 0.13 Comm | 0.024666 | 0.024666 | 0.024666 | 0.0 | 0.02 Output | 7.3638e-05 | 7.3638e-05 | 7.3638e-05 | 0.0 | 0.00 Modify | 0.12268 | 0.12268 | 0.12268 | 0.0 | 0.10 Other | | 0.01054 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6267 ave 6267 max 6267 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: 538616 ave 538616 max 538616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538616 Ave neighs/atom = 134.654 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.407020141304, Press = -0.211433767063165 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -5857.8863 -5857.8863 -6032.0879 -6032.0879 337.00492 337.00492 95236.939 95236.939 122.85905 122.85905 54000 -5856.7824 -5856.7824 -6032.1918 -6032.1918 339.34142 339.34142 95211.993 95211.993 156.59559 156.59559 Loop time of 127.956 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.543 hours/ns, 7.815 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 | 127.64 | 127.64 | 127.64 | 0.0 | 99.75 Neigh | 0.16027 | 0.16027 | 0.16027 | 0.0 | 0.13 Comm | 0.024623 | 0.024623 | 0.024623 | 0.0 | 0.02 Output | 7.9249e-05 | 7.9249e-05 | 7.9249e-05 | 0.0 | 0.00 Modify | 0.12251 | 0.12251 | 0.12251 | 0.0 | 0.10 Other | | 0.01057 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6336 ave 6336 max 6336 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: 538014 ave 538014 max 538014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538014 Ave neighs/atom = 134.5035 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.440650826679, Press = -0.156323603436985 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -5856.7824 -5856.7824 -6032.1918 -6032.1918 339.34142 339.34142 95211.993 95211.993 156.59559 156.59559 55000 -5864.3245 -5864.3245 -6033.785 -6033.785 327.83294 327.83294 95250.797 95250.797 -67.787899 -67.787899 Loop time of 128.013 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.559 hours/ns, 7.812 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.7 | 127.7 | 127.7 | 0.0 | 99.75 Neigh | 0.15971 | 0.15971 | 0.15971 | 0.0 | 0.12 Comm | 0.024598 | 0.024598 | 0.024598 | 0.0 | 0.02 Output | 6.1235e-05 | 6.1235e-05 | 6.1235e-05 | 0.0 | 0.00 Modify | 0.12265 | 0.12265 | 0.12265 | 0.0 | 0.10 Other | | 0.01057 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6382 ave 6382 max 6382 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: 538658 ave 538658 max 538658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538658 Ave neighs/atom = 134.6645 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.466836771929, Press = -0.145899845055731 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -5864.3245 -5864.3245 -6033.785 -6033.785 327.83294 327.83294 95250.797 95250.797 -67.787899 -67.787899 56000 -5857.3103 -5857.3103 -6030.4848 -6030.4848 335.01786 335.01786 95339.273 95339.273 -179.22157 -179.22157 Loop time of 128.122 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.589 hours/ns, 7.805 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 | 127.8 | 127.8 | 127.8 | 0.0 | 99.75 Neigh | 0.16024 | 0.16024 | 0.16024 | 0.0 | 0.13 Comm | 0.024714 | 0.024714 | 0.024714 | 0.0 | 0.02 Output | 6.2728e-05 | 6.2728e-05 | 6.2728e-05 | 0.0 | 0.00 Modify | 0.12284 | 0.12284 | 0.12284 | 0.0 | 0.10 Other | | 0.01056 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6324 ave 6324 max 6324 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: 537786 ave 537786 max 537786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537786 Ave neighs/atom = 134.4465 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.45055724436, Press = -0.541859198513293 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -5857.3103 -5857.3103 -6030.4848 -6030.4848 335.01786 335.01786 95339.273 95339.273 -179.22157 -179.22157 57000 -5862.3896 -5862.3896 -6035.6333 -6035.6333 335.15167 335.15167 95069.452 95069.452 434.44145 434.44145 Loop time of 128.301 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.639 hours/ns, 7.794 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 | 127.98 | 127.98 | 127.98 | 0.0 | 99.75 Neigh | 0.15948 | 0.15948 | 0.15948 | 0.0 | 0.12 Comm | 0.024798 | 0.024798 | 0.024798 | 0.0 | 0.02 Output | 6.4982e-05 | 6.4982e-05 | 6.4982e-05 | 0.0 | 0.00 Modify | 0.12301 | 0.12301 | 0.12301 | 0.0 | 0.10 Other | | 0.01061 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6332 ave 6332 max 6332 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: 538156 ave 538156 max 538156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538156 Ave neighs/atom = 134.539 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.442742296881, Press = -0.288835305353278 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -5862.3896 -5862.3896 -6035.6333 -6035.6333 335.15167 335.15167 95069.452 95069.452 434.44145 434.44145 58000 -5862.2737 -5862.2737 -6036.7501 -6036.7501 337.5363 337.5363 95210.388 95210.388 -17.725481 -17.725481 Loop time of 128.199 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.611 hours/ns, 7.800 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 | 127.88 | 127.88 | 127.88 | 0.0 | 99.75 Neigh | 0.16036 | 0.16036 | 0.16036 | 0.0 | 0.13 Comm | 0.024796 | 0.024796 | 0.024796 | 0.0 | 0.02 Output | 7.3448e-05 | 7.3448e-05 | 7.3448e-05 | 0.0 | 0.00 Modify | 0.12307 | 0.12307 | 0.12307 | 0.0 | 0.10 Other | | 0.01055 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6311 ave 6311 max 6311 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: 538960 ave 538960 max 538960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538960 Ave neighs/atom = 134.74 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.406702665799, Press = 0.401841579539226 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -5862.2737 -5862.2737 -6036.7501 -6036.7501 337.5363 337.5363 95210.388 95210.388 -17.725481 -17.725481 59000 -5858.957 -5858.957 -6032.143 -6032.143 335.04002 335.04002 95413.812 95413.812 -421.69684 -421.69684 Loop time of 128.146 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.596 hours/ns, 7.804 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 | 127.81 | 127.81 | 127.81 | 0.0 | 99.74 Neigh | 0.17743 | 0.17743 | 0.17743 | 0.0 | 0.14 Comm | 0.024933 | 0.024933 | 0.024933 | 0.0 | 0.02 Output | 8.7905e-05 | 8.7905e-05 | 8.7905e-05 | 0.0 | 0.00 Modify | 0.12284 | 0.12284 | 0.12284 | 0.0 | 0.10 Other | | 0.01056 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6296 ave 6296 max 6296 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: 538094 ave 538094 max 538094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538094 Ave neighs/atom = 134.5235 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.381802109781, Press = -0.176209642616902 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -5858.957 -5858.957 -6032.143 -6032.143 335.04002 335.04002 95413.812 95413.812 -421.69684 -421.69684 60000 -5862.7526 -5862.7526 -6034.8967 -6034.8967 333.02439 333.02439 95250.439 95250.439 -79.939599 -79.939599 Loop time of 128.082 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.578 hours/ns, 7.808 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 | 127.75 | 127.75 | 127.75 | 0.0 | 99.74 Neigh | 0.17682 | 0.17682 | 0.17682 | 0.0 | 0.14 Comm | 0.024914 | 0.024914 | 0.024914 | 0.0 | 0.02 Output | 8.6211e-05 | 8.6211e-05 | 8.6211e-05 | 0.0 | 0.00 Modify | 0.12274 | 0.12274 | 0.12274 | 0.0 | 0.10 Other | | 0.01049 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 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: 538656 ave 538656 max 538656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538656 Ave neighs/atom = 134.664 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.356292379537, Press = -0.541550207023803 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -5862.7526 -5862.7526 -6034.8967 -6034.8967 333.02439 333.02439 95250.439 95250.439 -79.939599 -79.939599 61000 -5866.4289 -5866.4289 -6038.1313 -6038.1313 332.16991 332.16991 94950.881 94950.881 682.58524 682.58524 Loop time of 128.212 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.614 hours/ns, 7.800 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 | 127.88 | 127.88 | 127.88 | 0.0 | 99.74 Neigh | 0.1773 | 0.1773 | 0.1773 | 0.0 | 0.14 Comm | 0.025008 | 0.025008 | 0.025008 | 0.0 | 0.02 Output | 7.6163e-05 | 7.6163e-05 | 7.6163e-05 | 0.0 | 0.00 Modify | 0.123 | 0.123 | 0.123 | 0.0 | 0.10 Other | | 0.01058 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6415 ave 6415 max 6415 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: 539266 ave 539266 max 539266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539266 Ave neighs/atom = 134.8165 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.353573369868, Press = -0.314219585005274 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -5866.4289 -5866.4289 -6038.1313 -6038.1313 332.16991 332.16991 94950.881 94950.881 682.58524 682.58524 62000 -5864.2363 -5864.2363 -6036.1995 -6036.1995 332.67456 332.67456 95008.642 95008.642 579.52326 579.52326 Loop time of 128.304 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.640 hours/ns, 7.794 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 | 127.99 | 127.99 | 127.99 | 0.0 | 99.75 Neigh | 0.15985 | 0.15985 | 0.15985 | 0.0 | 0.12 Comm | 0.024925 | 0.024925 | 0.024925 | 0.0 | 0.02 Output | 5.6346e-05 | 5.6346e-05 | 5.6346e-05 | 0.0 | 0.00 Modify | 0.12288 | 0.12288 | 0.12288 | 0.0 | 0.10 Other | | 0.01054 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6383 ave 6383 max 6383 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: 538830 ave 538830 max 538830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538830 Ave neighs/atom = 134.7075 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.347782501965, Press = 0.602871418637148 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -5864.2363 -5864.2363 -6036.1995 -6036.1995 332.67456 332.67456 95008.642 95008.642 579.52326 579.52326 63000 -5863.5483 -5863.5483 -6032.6165 -6032.6165 327.07394 327.07394 95393.424 95393.424 -431.88647 -431.88647 Loop time of 128.262 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.628 hours/ns, 7.797 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 | 127.93 | 127.93 | 127.93 | 0.0 | 99.74 Neigh | 0.17702 | 0.17702 | 0.17702 | 0.0 | 0.14 Comm | 0.024982 | 0.024982 | 0.024982 | 0.0 | 0.02 Output | 6.7787e-05 | 6.7787e-05 | 6.7787e-05 | 0.0 | 0.00 Modify | 0.12314 | 0.12314 | 0.12314 | 0.0 | 0.10 Other | | 0.01059 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6229 ave 6229 max 6229 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: 538090 ave 538090 max 538090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538090 Ave neighs/atom = 134.5225 Neighbor list builds = 10 Dangerous builds = 0 95252.4891482387 LAMMPS calculation completed