LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.73295 4.73295 4.73295 Created orthogonal box = (0 0 0) to (47.3295 47.3295 47.3295) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17.3235 ghost atom cutoff = 17.3235 binsize = 8.66175, bins = 6 6 6 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) = 5.451 | 5.451 | 5.451 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -30247.769 0 -30182.358 658.94977 106021.68 1000 420.40447 -30519.253 0 -30410.625 -1538.9099 105773.86 Loop time of 14.3179 on 1 procs for 1000 steps with 2000 atoms Performance: 6.034 ns/day, 3.977 hours/ns, 69.843 timesteps/s 45.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.073 | 14.073 | 14.073 | 0.0 | 98.29 Neigh | 0.059199 | 0.059199 | 0.059199 | 0.0 | 0.41 Comm | 0.031274 | 0.031274 | 0.031274 | 0.0 | 0.22 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.12336 | 0.12336 | 0.12336 | 0.0 | 0.86 Other | | 0.03147 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8727 ave 8727 max 8727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 553345 ave 553345 max 553345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553345 Ave neighs/atom = 276.673 Neighbor list builds = 2 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) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 420.40447 -30519.253 0 -30410.625 -1538.9099 105773.86 2000 372.25616 -30804.315 0 -30708.127 -688.55491 105240.4 Loop time of 15.5375 on 1 procs for 1000 steps with 2000 atoms Performance: 5.561 ns/day, 4.316 hours/ns, 64.360 timesteps/s 48.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.196 | 15.196 | 15.196 | 0.0 | 97.80 Neigh | 0.13394 | 0.13394 | 0.13394 | 0.0 | 0.86 Comm | 0.046763 | 0.046763 | 0.046763 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14829 | 0.14829 | 0.14829 | 0.0 | 0.95 Other | | 0.01261 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8521 ave 8521 max 8521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556850 ave 556850 max 556850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556850 Ave neighs/atom = 278.425 Neighbor list builds = 4 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) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 372.25616 -30804.315 0 -30708.127 -688.55491 105240.4 3000 245.37669 -30813.106 0 -30749.703 -126.41632 105208.09 Loop time of 14.0721 on 1 procs for 1000 steps with 2000 atoms Performance: 6.140 ns/day, 3.909 hours/ns, 71.063 timesteps/s 47.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.871 | 13.871 | 13.871 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043125 | 0.043125 | 0.043125 | 0.0 | 0.31 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.12919 | 0.12919 | 0.12919 | 0.0 | 0.92 Other | | 0.02832 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556931 ave 556931 max 556931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556931 Ave neighs/atom = 278.466 Neighbor list builds = 0 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) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 245.37669 -30813.106 0 -30749.703 -126.41632 105208.09 4000 257.70057 -30819.3 0 -30752.713 788.96241 105163.42 Loop time of 13.7412 on 1 procs for 1000 steps with 2000 atoms Performance: 6.288 ns/day, 3.817 hours/ns, 72.774 timesteps/s 49.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.505 | 13.505 | 13.505 | 0.0 | 98.28 Neigh | 0.050617 | 0.050617 | 0.050617 | 0.0 | 0.37 Comm | 0.031332 | 0.031332 | 0.031332 | 0.0 | 0.23 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14221 | 0.14221 | 0.14221 | 0.0 | 1.03 Other | | 0.01222 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8491 ave 8491 max 8491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556265 ave 556265 max 556265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556265 Ave neighs/atom = 278.132 Neighbor list builds = 1 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) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 257.70057 -30819.3 0 -30752.713 788.96241 105163.42 5000 255.97866 -30812.479 0 -30746.336 1549.8597 105161.95 Loop time of 16.2311 on 1 procs for 1000 steps with 2000 atoms Performance: 5.323 ns/day, 4.509 hours/ns, 61.610 timesteps/s 42.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.981 | 15.981 | 15.981 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059519 | 0.059519 | 0.059519 | 0.0 | 0.37 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.16201 | 0.16201 | 0.16201 | 0.0 | 1.00 Other | | 0.02818 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556991 ave 556991 max 556991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556991 Ave neighs/atom = 278.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 259.541669953077, Press = 62.7020740933144 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 255.97866 -30812.479 0 -30746.336 1549.8597 105161.95 6000 293.65546 -30842.835 0 -30766.957 -803.70337 105165.5 Loop time of 14.9533 on 1 procs for 1000 steps with 2000 atoms Performance: 5.778 ns/day, 4.154 hours/ns, 66.875 timesteps/s 42.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.649 | 14.649 | 14.649 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059057 | 0.059057 | 0.059057 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19769 | 0.19769 | 0.19769 | 0.0 | 1.32 Other | | 0.04742 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8495 ave 8495 max 8495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557375 ave 557375 max 557375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557375 Ave neighs/atom = 278.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 269.37932599557, Press = -11.3275310804627 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 293.65546 -30842.835 0 -30766.957 -803.70337 105165.5 7000 266.19346 -30843.273 0 -30774.491 -347.50917 105151.68 Loop time of 17.1942 on 1 procs for 1000 steps with 2000 atoms Performance: 5.025 ns/day, 4.776 hours/ns, 58.159 timesteps/s 39.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.969 | 16.969 | 16.969 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063278 | 0.063278 | 0.063278 | 0.0 | 0.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14226 | 0.14226 | 0.14226 | 0.0 | 0.83 Other | | 0.01991 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557291 ave 557291 max 557291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557291 Ave neighs/atom = 278.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.251750162172, Press = -16.5706284948093 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 266.19346 -30843.273 0 -30774.491 -347.50917 105151.68 8000 281.70719 -30842.689 0 -30769.898 2147.2027 105080.02 Loop time of 17.5719 on 1 procs for 1000 steps with 2000 atoms Performance: 4.917 ns/day, 4.881 hours/ns, 56.909 timesteps/s 38.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.25 | 17.25 | 17.25 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075805 | 0.075805 | 0.075805 | 0.0 | 0.43 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.18219 | 0.18219 | 0.18219 | 0.0 | 1.04 Other | | 0.06355 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8489 ave 8489 max 8489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556625 ave 556625 max 556625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556625 Ave neighs/atom = 278.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.802895813683, Press = -8.91193968008039 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 281.70719 -30842.689 0 -30769.898 2147.2027 105080.02 9000 289.7522 -30844.352 0 -30769.482 1520.7238 105097.4 Loop time of 15.2388 on 1 procs for 1000 steps with 2000 atoms Performance: 5.670 ns/day, 4.233 hours/ns, 65.622 timesteps/s 43.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.994 | 14.994 | 14.994 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0834 | 0.0834 | 0.0834 | 0.0 | 0.55 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.12799 | 0.12799 | 0.12799 | 0.0 | 0.84 Other | | 0.03383 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488 ave 8488 max 8488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558196 ave 558196 max 558196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558196 Ave neighs/atom = 279.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.485827044195, Press = -3.67979157126757 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 289.7522 -30844.352 0 -30769.482 1520.7238 105097.4 10000 289.58341 -30844.333 0 -30769.507 735.32757 105117.05 Loop time of 14.558 on 1 procs for 1000 steps with 2000 atoms Performance: 5.935 ns/day, 4.044 hours/ns, 68.691 timesteps/s 45.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.386 | 14.386 | 14.386 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041798 | 0.041798 | 0.041798 | 0.0 | 0.29 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10217 | 0.10217 | 0.10217 | 0.0 | 0.70 Other | | 0.02815 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8494 ave 8494 max 8494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557353 ave 557353 max 557353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557353 Ave neighs/atom = 278.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928659545464, Press = -0.690306882441799 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 289.58341 -30844.333 0 -30769.507 735.32757 105117.05 11000 272.15481 -30842.154 0 -30771.831 -2030.6289 105195.44 Loop time of 14.1715 on 1 procs for 1000 steps with 2000 atoms Performance: 6.097 ns/day, 3.937 hours/ns, 70.564 timesteps/s 45.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.992 | 13.992 | 13.992 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0365 | 0.0365 | 0.0365 | 0.0 | 0.26 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.13095 | 0.13095 | 0.13095 | 0.0 | 0.92 Other | | 0.01209 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8507 ave 8507 max 8507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556953 ave 556953 max 556953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556953 Ave neighs/atom = 278.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.805639692189, Press = -3.87331507086366 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 272.15481 -30842.154 0 -30771.831 -2030.6289 105195.44 12000 288.72914 -30844.476 0 -30769.871 -1859.0746 105190.17 Loop time of 13.6889 on 1 procs for 1000 steps with 2000 atoms Performance: 6.312 ns/day, 3.802 hours/ns, 73.052 timesteps/s 47.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.538 | 13.538 | 13.538 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030167 | 0.030167 | 0.030167 | 0.0 | 0.22 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.10794 | 0.10794 | 0.10794 | 0.0 | 0.79 Other | | 0.01231 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556898 ave 556898 max 556898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556898 Ave neighs/atom = 278.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.862931094246, Press = -4.11064891636066 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 288.72914 -30844.476 0 -30769.871 -1859.0746 105190.17 13000 282.22717 -30844.598 0 -30771.673 -2011.1513 105191.34 Loop time of 13.3115 on 1 procs for 1000 steps with 2000 atoms Performance: 6.491 ns/day, 3.698 hours/ns, 75.123 timesteps/s 48.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.121 | 13.121 | 13.121 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063392 | 0.063392 | 0.063392 | 0.0 | 0.48 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11147 | 0.11147 | 0.11147 | 0.0 | 0.84 Other | | 0.01596 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557016 ave 557016 max 557016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557016 Ave neighs/atom = 278.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.905796101215, Press = -3.66031593920499 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 282.22717 -30844.598 0 -30771.673 -2011.1513 105191.34 14000 275.60435 -30842.352 0 -30771.138 -1004.2168 105167.57 Loop time of 13.3818 on 1 procs for 1000 steps with 2000 atoms Performance: 6.457 ns/day, 3.717 hours/ns, 74.728 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.108 | 13.108 | 13.108 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072083 | 0.072083 | 0.072083 | 0.0 | 0.54 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.18786 | 0.18786 | 0.18786 | 0.0 | 1.40 Other | | 0.01393 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488 ave 8488 max 8488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556812 ave 556812 max 556812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556812 Ave neighs/atom = 278.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.95334877743, Press = -2.94526022428338 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 275.60435 -30842.352 0 -30771.138 -1004.2168 105167.57 15000 281.56274 -30844.531 0 -30771.778 -851.74938 105157.77 Loop time of 12.3801 on 1 procs for 1000 steps with 2000 atoms Performance: 6.979 ns/day, 3.439 hours/ns, 80.774 timesteps/s 52.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.139 | 12.139 | 12.139 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079443 | 0.079443 | 0.079443 | 0.0 | 0.64 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.149 | 0.149 | 0.149 | 0.0 | 1.20 Other | | 0.01243 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556771 ave 556771 max 556771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556771 Ave neighs/atom = 278.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.83156119204, Press = -4.19112393652768 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 281.56274 -30844.531 0 -30771.778 -851.74938 105157.77 16000 270.79094 -30843.402 0 -30773.432 -246.55086 105140.9 Loop time of 12.2087 on 1 procs for 1000 steps with 2000 atoms Performance: 7.077 ns/day, 3.391 hours/ns, 81.909 timesteps/s 54.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.015 | 12.015 | 12.015 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046797 | 0.046797 | 0.046797 | 0.0 | 0.38 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13491 | 0.13491 | 0.13491 | 0.0 | 1.11 Other | | 0.01239 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8501 ave 8501 max 8501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556502 ave 556502 max 556502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556502 Ave neighs/atom = 278.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.991994799702, Press = -2.4614638765704 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 270.79094 -30843.402 0 -30773.432 -246.55086 105140.9 17000 266.80111 -30841.167 0 -30772.228 1213.5066 105109.47 Loop time of 13.0663 on 1 procs for 1000 steps with 2000 atoms Performance: 6.612 ns/day, 3.630 hours/ns, 76.533 timesteps/s 51.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.864 | 12.864 | 12.864 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039314 | 0.039314 | 0.039314 | 0.0 | 0.30 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.13641 | 0.13641 | 0.13641 | 0.0 | 1.04 Other | | 0.02709 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8499 ave 8499 max 8499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556577 ave 556577 max 556577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556577 Ave neighs/atom = 278.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.034740043127, Press = -0.613225135236628 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 266.80111 -30841.167 0 -30772.228 1213.5066 105109.47 18000 288.70426 -30843.823 0 -30769.224 -1751.4939 105187.6 Loop time of 10.0431 on 1 procs for 1000 steps with 2000 atoms Performance: 8.603 ns/day, 2.790 hours/ns, 99.571 timesteps/s 62.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8902 | 9.8902 | 9.8902 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034154 | 0.034154 | 0.034154 | 0.0 | 0.34 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.1069 | 0.1069 | 0.1069 | 0.0 | 1.06 Other | | 0.01187 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8495 ave 8495 max 8495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557106 ave 557106 max 557106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557106 Ave neighs/atom = 278.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.95290162783, Press = -1.39726658800762 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 288.70426 -30843.823 0 -30769.224 -1751.4939 105187.6 19000 273.78532 -30843.125 0 -30772.381 -1329.2328 105169.85 Loop time of 8.69911 on 1 procs for 1000 steps with 2000 atoms Performance: 9.932 ns/day, 2.416 hours/ns, 114.954 timesteps/s 73.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5169 | 8.5169 | 8.5169 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050306 | 0.050306 | 0.050306 | 0.0 | 0.58 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.11982 | 0.11982 | 0.11982 | 0.0 | 1.38 Other | | 0.01204 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556699 ave 556699 max 556699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556699 Ave neighs/atom = 278.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.043072536332, Press = -1.74052561310747 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 273.78532 -30843.125 0 -30772.381 -1329.2328 105169.85 20000 273.17301 -30844.944 0 -30774.359 141.90964 105130.97 Loop time of 7.46807 on 1 procs for 1000 steps with 2000 atoms Performance: 11.569 ns/day, 2.074 hours/ns, 133.903 timesteps/s 82.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3543 | 7.3543 | 7.3543 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042274 | 0.042274 | 0.042274 | 0.0 | 0.57 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.059568 | 0.059568 | 0.059568 | 0.0 | 0.80 Other | | 0.01187 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556918 ave 556918 max 556918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556918 Ave neighs/atom = 278.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.092496880019, Press = -1.79135472236674 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 273.17301 -30844.944 0 -30774.359 141.90964 105130.97 21000 270.8423 -30840.624 0 -30770.64 -14.907393 105139.64 Loop time of 9.46322 on 1 procs for 1000 steps with 2000 atoms Performance: 9.130 ns/day, 2.629 hours/ns, 105.672 timesteps/s 65.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3203 | 9.3203 | 9.3203 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038608 | 0.038608 | 0.038608 | 0.0 | 0.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092248 | 0.092248 | 0.092248 | 0.0 | 0.97 Other | | 0.01207 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557174 ave 557174 max 557174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557174 Ave neighs/atom = 278.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.051517433844, Press = -1.8348474594433 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 270.8423 -30840.624 0 -30770.64 -14.907393 105139.64 22000 279.2103 -30842.51 0 -30770.364 997.67353 105111.75 Loop time of 9.43842 on 1 procs for 1000 steps with 2000 atoms Performance: 9.154 ns/day, 2.622 hours/ns, 105.950 timesteps/s 68.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2819 | 9.2819 | 9.2819 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029295 | 0.029295 | 0.029295 | 0.0 | 0.31 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.10651 | 0.10651 | 0.10651 | 0.0 | 1.13 Other | | 0.02068 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557020 ave 557020 max 557020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557020 Ave neighs/atom = 278.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.022148854743, Press = -1.23694606912974 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 279.2103 -30842.51 0 -30770.364 997.67353 105111.75 23000 280.76343 -30843.321 0 -30770.775 1515.7252 105093.76 Loop time of 8.41651 on 1 procs for 1000 steps with 2000 atoms Performance: 10.266 ns/day, 2.338 hours/ns, 118.814 timesteps/s 73.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2599 | 8.2599 | 8.2599 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051861 | 0.051861 | 0.051861 | 0.0 | 0.62 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.082439 | 0.082439 | 0.082439 | 0.0 | 0.98 Other | | 0.02231 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8495 ave 8495 max 8495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556908 ave 556908 max 556908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556908 Ave neighs/atom = 278.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.046449007543, Press = -0.681984787696093 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 280.76343 -30843.321 0 -30770.775 1515.7252 105093.76 24000 277.45479 -30844.203 0 -30772.511 409.90422 105123.5 Loop time of 9.23175 on 1 procs for 1000 steps with 2000 atoms Performance: 9.359 ns/day, 2.564 hours/ns, 108.322 timesteps/s 70.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.057 | 9.057 | 9.057 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058836 | 0.058836 | 0.058836 | 0.0 | 0.64 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.10381 | 0.10381 | 0.10381 | 0.0 | 1.12 Other | | 0.01207 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8503 ave 8503 max 8503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557492 ave 557492 max 557492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557492 Ave neighs/atom = 278.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.018633008065, Press = -0.744069026627644 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 277.45479 -30844.203 0 -30772.511 409.90422 105123.5 25000 276.19911 -30841.611 0 -30770.243 257.91475 105132.03 Loop time of 8.82756 on 1 procs for 1000 steps with 2000 atoms Performance: 9.788 ns/day, 2.452 hours/ns, 113.282 timesteps/s 73.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6885 | 8.6885 | 8.6885 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045727 | 0.045727 | 0.045727 | 0.0 | 0.52 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.07085 | 0.07085 | 0.07085 | 0.0 | 0.80 Other | | 0.02244 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557675 ave 557675 max 557675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557675 Ave neighs/atom = 278.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.160356696716, Press = -1.07807895890623 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 276.19911 -30841.611 0 -30770.243 257.91475 105132.03 26000 280.72745 -30841.995 0 -30769.458 2193.3147 105083.55 Loop time of 8.52693 on 1 procs for 1000 steps with 2000 atoms Performance: 10.133 ns/day, 2.369 hours/ns, 117.276 timesteps/s 75.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4002 | 8.4002 | 8.4002 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030216 | 0.030216 | 0.030216 | 0.0 | 0.35 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.076276 | 0.076276 | 0.076276 | 0.0 | 0.89 Other | | 0.02024 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8507 ave 8507 max 8507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556919 ave 556919 max 556919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556919 Ave neighs/atom = 278.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.130837212925, Press = -0.544156234193376 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 280.72745 -30841.995 0 -30769.458 2193.3147 105083.55 27000 279.5398 -30844.24 0 -30772.01 1826.6789 105088 Loop time of 9.65883 on 1 procs for 1000 steps with 2000 atoms Performance: 8.945 ns/day, 2.683 hours/ns, 103.532 timesteps/s 67.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5101 | 9.5101 | 9.5101 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034677 | 0.034677 | 0.034677 | 0.0 | 0.36 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.091442 | 0.091442 | 0.091442 | 0.0 | 0.95 Other | | 0.02264 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8500 ave 8500 max 8500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557126 ave 557126 max 557126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557126 Ave neighs/atom = 278.563 Neighbor list builds = 0 Dangerous builds = 0 105139.565286974 ALL DONE Total wall time: 0:05:35