LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.12623 6.12623 6.12623 Created orthogonal box = (0 0 0) to (61.2623 61.2623 61.2623) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14.2649 ghost atom cutoff = 14.2649 binsize = 7.13245, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -6402.4111 0 -6250.8786 703.95432 229922.14 1000 301.07449 -6237.2835 0 -6081.6547 -266.04086 236145.05 Loop time of 1094.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.079 ns/day, 303.974 hours/ns, 0.914 timesteps/s 11.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1073.7 | 1073.7 | 1073.7 | 0.0 | 98.11 Neigh | 7.6917 | 7.6917 | 7.6917 | 0.0 | 0.70 Comm | 3.5604 | 3.5604 | 3.5604 | 0.0 | 0.33 Output | 0.091048 | 0.091048 | 0.091048 | 0.0 | 0.01 Modify | 8.3133 | 8.3133 | 8.3133 | 0.0 | 0.76 Other | | 0.9824 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 505565 ave 505565 max 505565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 505565 Ave neighs/atom = 126.391 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 301.07449 -6237.2835 0 -6081.6547 -266.04086 236145.05 2000 301.70559 -6245.1204 0 -6089.1653 50.86433 235286.08 Loop time of 1044.49 on 1 procs for 1000 steps with 4000 atoms Performance: 0.083 ns/day, 290.136 hours/ns, 0.957 timesteps/s 11.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1025.4 | 1025.4 | 1025.4 | 0.0 | 98.17 Neigh | 7.1853 | 7.1853 | 7.1853 | 0.0 | 0.69 Comm | 2.6364 | 2.6364 | 2.6364 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 7.844 | 7.844 | 7.844 | 0.0 | 0.75 Other | | 1.455 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 505062 ave 505062 max 505062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 505062 Ave neighs/atom = 126.266 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 301.70559 -6245.1204 0 -6089.1653 50.86433 235286.08 3000 287.23718 -6248.7827 0 -6100.3066 -40.916029 235327.23 Loop time of 1058.53 on 1 procs for 1000 steps with 4000 atoms Performance: 0.082 ns/day, 294.036 hours/ns, 0.945 timesteps/s 11.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1034.2 | 1034.2 | 1034.2 | 0.0 | 97.70 Neigh | 8.0177 | 8.0177 | 8.0177 | 0.0 | 0.76 Comm | 3.2656 | 3.2656 | 3.2656 | 0.0 | 0.31 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 11.092 | 11.092 | 11.092 | 0.0 | 1.05 Other | | 1.979 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 506465 ave 506465 max 506465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506465 Ave neighs/atom = 126.616 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 287.23718 -6248.7827 0 -6100.3066 -40.916029 235327.23 4000 292.69331 -6251.8243 0 -6100.5278 23.303291 235131.21 Loop time of 1025.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.084 ns/day, 284.767 hours/ns, 0.975 timesteps/s 12.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1005.6 | 1005.6 | 1005.6 | 0.0 | 98.09 Neigh | 7.4586 | 7.4586 | 7.4586 | 0.0 | 0.73 Comm | 3.7993 | 3.7993 | 3.7993 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 7.7394 | 7.7394 | 7.7394 | 0.0 | 0.75 Other | | 0.6136 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 505453 ave 505453 max 505453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 505453 Ave neighs/atom = 126.363 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 292.69331 -6251.8243 0 -6100.5278 23.303291 235131.21 5000 295.64082 -6241.118 0 -6088.2979 -55.288181 235588.54 Loop time of 982.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.088 ns/day, 272.784 hours/ns, 1.018 timesteps/s 12.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 963.69 | 963.69 | 963.69 | 0.0 | 98.13 Neigh | 6.2933 | 6.2933 | 6.2933 | 0.0 | 0.64 Comm | 2.5623 | 2.5623 | 2.5623 | 0.0 | 0.26 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 7.9611 | 7.9611 | 7.9611 | 0.0 | 0.81 Other | | 1.516 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 506155 ave 506155 max 506155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506155 Ave neighs/atom = 126.539 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 294.451252007304, Press = 74.3469076491002 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 295.64082 -6241.118 0 -6088.2979 -55.288181 235588.54 60 270.38392 -6261.2611 0 -6121.4966 242.17355 234354.33 Loop time of 973.608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.089 ns/day, 270.447 hours/ns, 1.027 timesteps/s 13.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 953.94 | 953.94 | 953.94 | 0.0 | 97.98 Neigh | 5.6475 | 5.6475 | 5.6475 | 0.0 | 0.58 Comm | 2.8399 | 2.8399 | 2.8399 | 0.0 | 0.29 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 8.0116 | 8.0116 | 8.0116 | 0.0 | 0.82 Other | | 3.171 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 505549 ave 505549 max 505549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 505549 Ave neighs/atom = 126.387 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.280178058062, Press = 3.21342208375024 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 270.38392 -6261.2611 0 -6121.4966 242.17355 234354.33 7000 270.90888 -6253.0794 0 -6113.0435 -111.93071 235297.3 Loop time of 953.066 on 1 procs for 1000 steps with 4000 atoms Performance: 0.091 ns/day, 264.740 hours/ns, 1.049 timesteps/s 13.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 935.84 | 935.84 | 935.84 | 0.0 | 98.19 Neigh | 5.1482 | 5.1482 | 5.1482 | 0.0 | 0.54 Comm | 3.1569 | 3.1569 | 3.1569 | 0.0 | 0.33 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 7.6687 | 7.6687 | 7.6687 | 0.0 | 0.80 Other | | 1.248 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 506572 ave 506572 max 506572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506572 Ave neighs/atom = 126.643 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.116945599794, Press = -4.12191434179055 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 270.90888 -6253.0794 0 -6113.0435 -111.93071 235297.3 8000 272.17783 -6259.2788 0 -6118.587 -95.614008 235101.01 Loop time of 923.135 on 1 procs for 1000 steps with 4000 atoms Performance: 0.094 ns/day, 256.426 hours/ns, 1.083 timesteps/s 13.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 905.08 | 905.08 | 905.08 | 0.0 | 98.04 Neigh | 5.4575 | 5.4575 | 5.4575 | 0.0 | 0.59 Comm | 2.849 | 2.849 | 2.849 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 8.0402 | 8.0402 | 8.0402 | 0.0 | 0.87 Other | | 1.705 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 506862 ave 506862 max 506862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506862 Ave neighs/atom = 126.716 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 273.22504839344673, Press = 5.48894775977658 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 313.22208 -6233.8985 0 -6071.9905 47.601123 235619.47 9000 308.36016 -6232.75 0 -6073.3552 -121.51162 235968.01 Loop time of 901.769 on 1 procs for 1000 steps with 4000 atoms Performance: 0.096 ns/day, 250.491 hours/ns, 1.109 timesteps/s 14.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 879.8 | 879.8 | 879.8 | 0.0 | 97.56 Neigh | 6.4106 | 6.4106 | 6.4106 | 0.0 | 0.71 Comm | 1.3938 | 1.3938 | 1.3938 | 0.0 | 0.15 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 13.163 | 13.163 | 13.163 | 0.0 | 1.46 Other | | 0.9962 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 504637 ave 504637 max 504637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 504637 Ave neighs/atom = 126.159 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.368871998107, Press = 0.217646810322039 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 308.36016 -6232.75 0 -6073.3552 -121.51162 235968.01 10000 312.47451 -6235.5241 0 -6074.0025 108.8794 235445.29 Loop time of 853.568 on 1 procs for 1000 steps with 4000 atoms Performance: 0.101 ns/day, 237.102 hours/ns, 1.172 timesteps/s 14.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 837.47 | 837.47 | 837.47 | 0.0 | 98.11 Neigh | 5.5039 | 5.5039 | 5.5039 | 0.0 | 0.64 Comm | 2.6116 | 2.6116 | 2.6116 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 7.1366 | 7.1366 | 7.1366 | 0.0 | 0.84 Other | | 0.8447 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 504925 ave 504925 max 504925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 504925 Ave neighs/atom = 126.231 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.172415445932, Press = 0.915895919970998 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 312.47451 -6235.5241 0 -6074.0025 108.8794 235445.29 11000 313.55957 -6235.9982 0 -6073.9157 -111.63596 235909.02 Loop time of 862.894 on 1 procs for 1000 steps with 4000 atoms Performance: 0.100 ns/day, 239.693 hours/ns, 1.159 timesteps/s 14.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 846.11 | 846.11 | 846.11 | 0.0 | 98.06 Neigh | 6.287 | 6.287 | 6.287 | 0.0 | 0.73 Comm | 2.3152 | 2.3152 | 2.3152 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 6.5385 | 6.5385 | 6.5385 | 0.0 | 0.76 Other | | 1.639 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 506458 ave 506458 max 506458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506458 Ave neighs/atom = 126.615 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.110824249972, Press = 1.59685937986486 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 313.55957 -6235.9982 0 -6073.9157 -111.63596 235909.02 12000 319.39931 -6235.4479 0 -6070.3467 25.688085 235652.89 Loop time of 822.775 on 1 procs for 1000 steps with 4000 atoms Performance: 0.105 ns/day, 228.548 hours/ns, 1.215 timesteps/s 15.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 803.75 | 803.75 | 803.75 | 0.0 | 97.69 Neigh | 5.5399 | 5.5399 | 5.5399 | 0.0 | 0.67 Comm | 3.5894 | 3.5894 | 3.5894 | 0.0 | 0.44 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 8.7084 | 8.7084 | 8.7084 | 0.0 | 1.06 Other | | 1.19 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 504554 ave 504554 max 504554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 504554 Ave neighs/atom = 126.138 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.221372472888, Press = -0.497541594354037 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 319.39931 -6235.4479 0 -6070.3467 25.688085 235652.89 13000 314.84416 -6236.9913 0 -6074.2447 157.95183 235317.31 Loop time of 828.884 on 1 procs for 1000 steps with 4000 atoms Performance: 0.104 ns/day, 230.246 hours/ns, 1.206 timesteps/s 15.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 811.92 | 811.92 | 811.92 | 0.0 | 97.95 Neigh | 5.8384 | 5.8384 | 5.8384 | 0.0 | 0.70 Comm | 2.3135 | 2.3135 | 2.3135 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 7.2418 | 7.2418 | 7.2418 | 0.0 | 0.87 Other | | 1.566 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 506990 ave 506990 max 506990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506990 Ave neighs/atom = 126.748 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.246325023778, Press = 2.73461667023742 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 314.84416 -6236.9913 0 -6074.2447 157.95183 235317.31 14000 304.0063 -6231.6707 0 -6074.5264 -226.38502 236200.91 Loop time of 772.221 on 1 procs for 1000 steps with 4000 atoms Performance: 0.112 ns/day, 214.506 hours/ns, 1.295 timesteps/s 16.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 757.9 | 757.9 | 751.57 | 0.0 | 97.80 Neigh | 5.6492 | 5.6492 | 5.6492 | 0.0 | 0.72 Comm | 2.5607 | 2.5607 | 2.5607 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 7.9165 | 7.9165 | 7.9165 | 0.0 | 1.00 Other | | 1.192 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 504814 ave 504814 max 504814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 504814 Ave neighs/atom = 126.204 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.397764909264, Press = -0.708491056640689 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 299.82901 -6246.9363 0 -6091.9512 105.93693 235102.24 15000 290.08439 -6244.1747 0 -6094.2268 -73.102056 235508.99 Loop time of 710.199 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 197.278 hours/ns, 1.408 timesteps/s 17.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 696.26 | 696.26 | 696.26 | 0.0 | 98.04 Neigh | 4.9722 | 4.9722 | 4.9722 | 0.0 | 0.70 Comm | 1.3909 | 1.3909 | 1.3909 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 5.9608 | 5.9608 | 5.9608 | 0.0 | 0.84 Other | | 1.619 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 506267 ave 506267 max 506267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506267 Ave neighs/atom = 126.567 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.456860890937, Press = 0.68625602233855 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 290.08439 -6244.1747 0 -6094.2268 -73.102056 235508.99 16000 294.73032 -6246.2459 0 -6093.8965 22.053556 235288.88 Loop time of 647.224 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 179.785 hours/ns, 1.545 timesteps/s 19.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 633.78 | 633.78 | 633.78 | 0.0 | 97.92 Neigh | 4.4226 | 4.4226 | 4.4226 | 0.0 | 0.68 Comm | 1.6853 | 1.6853 | 1.6853 | 0.0 | 0.26 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 5.5137 | 5.5137 | 5.5137 | 0.0 | 0.85 Other | | 1.82 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 506000 ave 506000 max 506000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506000 Ave neighs/atom = 126.5 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.487710617124, Press = -0.103546711656231 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 294.73032 -6246.2459 0 -6093.8965 22.053556 235288.88 17000 294.89635 -6246.9876 0 -6094.5523 -50.967424 235421.64 Loop time of 658.875 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 183.021 hours/ns, 1.518 timesteps/s 18.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 645.97 | 645.97 | 645.97 | 0.0 | 98.04 Neigh | 3.9587 | 3.9587 | 3.9587 | 0.0 | 0.60 Comm | 1.4552 | 1.4552 | 1.4552 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 5.9413 | 5.9413 | 5.9413 | 0.0 | 0.90 Other | | 1.546 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 506098 ave 506098 max 506098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506098 Ave neighs/atom = 126.525 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.396000705001, Press = 0.332813608680248 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 294.89635 -6246.9876 0 -6094.5523 -50.967424 235421.64 18000 292.47635 -6244.6939 0 -6093.5096 53.119564 235241.78 Loop time of 642.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.527 hours/ns, 1.556 timesteps/s 19.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 629.46 | 629.46 | 629.46 | 0.0 | 97.94 Neigh | 4.3721 | 4.3721 | 4.3721 | 0.0 | 0.68 Comm | 1.7671 | 1.7671 | 1.7671 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.8415 | 5.8415 | 5.8415 | 0.0 | 0.91 Other | | 1.261 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 506171 ave 506171 max 506171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506171 Ave neighs/atom = 126.543 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.379162131652, Press = 0.142073258283151 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 292.47635 -6244.6939 0 -6093.5096 53.119564 235241.78 19000 295.77362 -6244.7674 0 -6091.8787 -137.6743 235645.1 Loop time of 614.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.141 ns/day, 170.678 hours/ns, 1.627 timesteps/s 20.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 600.74 | 600.74 | 600.74 | 0.0 | 97.77 Neigh | 4.2163 | 4.2163 | 4.2163 | 0.0 | 0.69 Comm | 2.2966 | 2.2966 | 2.2966 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.0137 | 5.0137 | 5.0137 | 0.0 | 0.82 Other | | 2.178 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 505426 ave 505426 max 505426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 505426 Ave neighs/atom = 126.356 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.397643561148, Press = 0.0890469619418039 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 295.77362 -6244.7674 0 -6091.8787 -137.6743 235645.1 20000 290.94319 -6244.7246 0 -6094.3327 174.73102 234967.21 Loop time of 739.623 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 205.451 hours/ns, 1.352 timesteps/s 16.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 726.01 | 726.01 | 726.01 | 0.0 | 98.16 Neigh | 4.3947 | 4.3947 | 4.3947 | 0.0 | 0.59 Comm | 1.1666 | 1.1666 | 1.1666 | 0.0 | 0.16 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 6.4264 | 6.4264 | 6.4264 | 0.0 | 0.87 Other | | 1.627 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 505695 ave 505695 max 505695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 505695 Ave neighs/atom = 126.424 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.373315925687, Press = 0.139038857925384 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 290.94319 -6244.7246 0 -6094.3327 174.73102 234967.21 21000 291.5938 -6246.583 0 -6095.8548 -199.56123 235731.63 Loop time of 835.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.103 ns/day, 232.194 hours/ns, 1.196 timesteps/s 14.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 818.32 | 818.32 | 818.32 | 0.0 | 97.90 Neigh | 5.8435 | 5.8435 | 5.8435 | 0.0 | 0.70 Comm | 2.6265 | 2.6265 | 2.6265 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 7.4686 | 7.4686 | 7.4686 | 0.0 | 0.89 Other | | 1.638 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 505565 ave 505565 max 505565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 505565 Ave neighs/atom = 126.391 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.411185740196, Press = -0.203245205978528 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 291.5938 -6246.583 0 -6095.8548 -199.56123 235731.63 22000 285.45566 -6248.6692 0 -6101.114 254.65227 234704.6 Loop time of 813.404 on 1 procs for 1000 steps with 4000 atoms Performance: 0.106 ns/day, 225.946 hours/ns, 1.229 timesteps/s 15.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 797.33 | 797.33 | 797.33 | 0.0 | 98.02 Neigh | 6.3801 | 6.3801 | 6.3801 | 0.0 | 0.78 Comm | 1.7055 | 1.7055 | 1.7055 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 6.4312 | 6.4312 | 6.4312 | 0.0 | 0.79 Other | | 1.554 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 506767 ave 506767 max 506767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506767 Ave neighs/atom = 126.692 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.286217964402, Press = 0.405785655988971 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 285.45566 -6248.6692 0 -6101.114 254.65227 234704.6 23000 297.96833 -6244.8185 0 -6090.7953 -193.72647 235782.3 Loop time of 808.27 on 1 procs for 1000 steps with 4000 atoms Performance: 0.107 ns/day, 224.519 hours/ns, 1.237 timesteps/s 15.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 791.52 | 791.52 | 791.52 | 0.0 | 97.93 Neigh | 5.4922 | 5.4922 | 5.4922 | 0.0 | 0.68 Comm | 2.6081 | 2.6081 | 2.6081 | 0.0 | 0.32 Output | 0.1632 | 0.1632 | 0.1632 | 0.0 | 0.02 Modify | 6.6813 | 6.6813 | 6.6813 | 0.0 | 0.83 Other | | 1.806 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 505919 ave 505919 max 505919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 505919 Ave neighs/atom = 126.48 Neighbor list builds = 6 Dangerous builds = 0 235330.407644561 ALL DONE Total wall time: 5:24:56