LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.17755 5.17755 5.17755 Created orthogonal box = (0 0 0) to (51.7755 51.7755 51.7755) 1 by 1 by 1 MPI processor grid Created 8000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.55547 ghost atom cutoff = 5.55547 binsize = 2.77773, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.247 | 4.247 | 4.247 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -27435.814 0 -27091.352 2650.8444 138794.99 1000 341.14707 -27070.031 0 -26717.302 -766.45803 139448.76 Loop time of 39.3407 on 1 procs for 1000 steps with 8000 atoms Performance: 2.196 ns/day, 10.928 hours/ns, 25.419 timesteps/s 92.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.956 | 38.956 | 38.956 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04583 | 0.04583 | 0.04583 | 0.0 | 0.12 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.30017 | 0.30017 | 0.30017 | 0.0 | 0.76 Other | | 0.03859 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 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) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 341.14707 -27070.031 0 -26717.302 -766.45803 139448.76 2000 320.84156 -27087.021 0 -26755.286 -526.95221 139378.22 Loop time of 36.1696 on 1 procs for 1000 steps with 8000 atoms Performance: 2.389 ns/day, 10.047 hours/ns, 27.648 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.886 | 35.886 | 35.886 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03825 | 0.03825 | 0.03825 | 0.0 | 0.11 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21649 | 0.21649 | 0.21649 | 0.0 | 0.60 Other | | 0.02868 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 287878 ave 287878 max 287878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287878 Ave neighs/atom = 35.9847 Neighbor list builds = 0 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) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 320.84156 -27087.021 0 -26755.286 -526.95221 139378.22 3000 339.74665 -27084.083 0 -26732.801 465.6369 139283.84 Loop time of 36.132 on 1 procs for 1000 steps with 8000 atoms Performance: 2.391 ns/day, 10.037 hours/ns, 27.676 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.85 | 35.85 | 35.85 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030157 | 0.030157 | 0.030157 | 0.0 | 0.08 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2238 | 0.2238 | 0.2238 | 0.0 | 0.62 Other | | 0.02834 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 287188 ave 287188 max 287188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287188 Ave neighs/atom = 35.8985 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) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 339.74665 -27084.083 0 -26732.801 465.6369 139283.84 4000 323.59491 -27083.084 0 -26748.502 -543.74553 139398.92 Loop time of 31.6153 on 1 procs for 1000 steps with 8000 atoms Performance: 2.733 ns/day, 8.782 hours/ns, 31.630 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.375 | 31.375 | 31.375 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025968 | 0.025968 | 0.025968 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18213 | 0.18213 | 0.18213 | 0.0 | 0.58 Other | | 0.03227 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 287198 ave 287198 max 287198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287198 Ave neighs/atom = 35.8997 Neighbor list builds = 0 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) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 323.59491 -27083.084 0 -26748.502 -543.74553 139398.92 5000 339.6882 -27089.742 0 -26738.521 925.80159 139206.37 Loop time of 30.7687 on 1 procs for 1000 steps with 8000 atoms Performance: 2.808 ns/day, 8.547 hours/ns, 32.501 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.526 | 30.526 | 30.526 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026583 | 0.026583 | 0.026583 | 0.0 | 0.09 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.18297 | 0.18297 | 0.18297 | 0.0 | 0.59 Other | | 0.03285 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 287310 ave 287310 max 287310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287310 Ave neighs/atom = 35.9138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 338.090064811554, Press = -282.015359824355 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 339.6882 -27089.742 0 -26738.521 925.80159 139206.37 6000 318.95834 -27071.313 0 -26741.526 -1375.9822 139504.36 Loop time of 30.5981 on 1 procs for 1000 steps with 8000 atoms Performance: 2.824 ns/day, 8.499 hours/ns, 32.682 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.345 | 30.345 | 30.345 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025454 | 0.025454 | 0.025454 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1913 | 0.1913 | 0.1913 | 0.0 | 0.63 Other | | 0.03602 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 287646 ave 287646 max 287646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287646 Ave neighs/atom = 35.9558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824583178292, Press = 24.4577716005601 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 318.95834 -27071.313 0 -26741.526 -1375.9822 139504.36 7000 337.17226 -27095.286 0 -26746.667 28.173192 139351.94 Loop time of 30.4891 on 1 procs for 1000 steps with 8000 atoms Performance: 2.834 ns/day, 8.469 hours/ns, 32.799 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.25 | 30.25 | 30.25 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024879 | 0.024879 | 0.024879 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18312 | 0.18312 | 0.18312 | 0.0 | 0.60 Other | | 0.03138 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 287842 ave 287842 max 287842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287842 Ave neighs/atom = 35.9802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.310522985642, Press = -17.5323844762804 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 337.17226 -27095.286 0 -26746.667 28.173192 139351.94 8000 335.46498 -27081.968 0 -26735.114 357.07161 139279.77 Loop time of 30.3511 on 1 procs for 1000 steps with 8000 atoms Performance: 2.847 ns/day, 8.431 hours/ns, 32.948 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.11 | 30.11 | 30.11 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024714 | 0.024714 | 0.024714 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18073 | 0.18073 | 0.18073 | 0.0 | 0.60 Other | | 0.03577 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 287120 ave 287120 max 287120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287120 Ave neighs/atom = 35.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.076266249016, Press = -2.91410553389769 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 335.46498 -27081.968 0 -26735.114 357.07161 139279.77 9000 319.28148 -27079.352 0 -26749.23 -521.46514 139398.11 Loop time of 30.2947 on 1 procs for 1000 steps with 8000 atoms Performance: 2.852 ns/day, 8.415 hours/ns, 33.009 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.046 | 30.046 | 30.046 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02435 | 0.02435 | 0.02435 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.19299 | 0.19299 | 0.19299 | 0.0 | 0.64 Other | | 0.03099 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 287650 ave 287650 max 287650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287650 Ave neighs/atom = 35.9562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.123253537509, Press = -1.78224972806762 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 319.28148 -27079.352 0 -26749.23 -521.46514 139398.11 10000 341.04034 -27088.771 0 -26736.152 669.76071 139273.53 Loop time of 30.1429 on 1 procs for 1000 steps with 8000 atoms Performance: 2.866 ns/day, 8.373 hours/ns, 33.175 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.909 | 29.909 | 29.909 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024053 | 0.024053 | 0.024053 | 0.0 | 0.08 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17878 | 0.17878 | 0.17878 | 0.0 | 0.59 Other | | 0.03062 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 287618 ave 287618 max 287618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287618 Ave neighs/atom = 35.9522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.196336584601, Press = -3.73078599761883 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 341.04034 -27088.771 0 -26736.152 669.76071 139273.53 11000 341.87322 -27093.916 0 -26740.435 541.06758 139278.24 Loop time of 30.1703 on 1 procs for 1000 steps with 8000 atoms Performance: 2.864 ns/day, 8.381 hours/ns, 33.145 timesteps/s 10CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.761 | 28.761 | 28.761 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023703 | 0.023703 | 0.023703 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17697 | 0.17697 | 0.17697 | 0.0 | 0.61 Other | | 0.03038 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 286748 ave 286748 max 286748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286748 Ave neighs/atom = 35.8435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.131736829925, Press = -0.44764101159599 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 318.77777 -27113.477 0 -26783.876 82.434875 139308.94 12000 307.81227 -27110.861 0 -26792.598 -10.34911 139296.1 Loop time of 28.8116 on 1 procs for 1000 steps with 8000 atoms Performance: 2.999 ns/day, 8.003 hours/ns, 34.708 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.584 | 28.584 | 28.584 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023094 | 0.023094 | 0.023094 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17404 | 0.17404 | 0.17404 | 0.0 | 0.60 Other | | 0.02997 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 286288 ave 286288 max 286288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286288 Ave neighs/atom = 35.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.111684413026, Press = 1.87956699702105 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 307.81227 -27110.861 0 -26792.598 -10.34911 139296.1 13000 313.7535 -27103.915 0 -26779.509 -383.07169 139362.83 Loop time of 28.6249 on 1 procs for 1000 steps with 8000 atoms Performance: 3.018 ns/day, 7.951 hours/ns, 34.935 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.399 | 28.399 | 28.399 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022414 | 0.022414 | 0.022414 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17285 | 0.17285 | 0.17285 | 0.0 | 0.60 Other | | 0.03036 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 286726 ave 286726 max 286726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286726 Ave neighs/atom = 35.8407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.013341963912, Press = -4.2238623480368 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 313.7535 -27103.915 0 -26779.509 -383.07169 139362.83 14000 311.30675 -27110.797 0 -26788.921 -160.64276 139319.43 Loop time of 28.7837 on 1 procs for 1000 steps with 8000 atoms Performance: 3.002 ns/day, 7.995 hours/ns, 34.742 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.558 | 28.558 | 28.558 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022349 | 0.022349 | 0.022349 | 0.0 | 0.08 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.17265 | 0.17265 | 0.17265 | 0.0 | 0.60 Other | | 0.03034 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 286286 ave 286286 max 286286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286286 Ave neighs/atom = 35.7858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.094450691822, Press = 3.83803350925702 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 311.30675 -27110.797 0 -26788.921 -160.64276 139319.43 15000 316.66145 -27107.468 0 -26780.055 269.00128 139290.14 Loop time of 28.7268 on 1 procs for 1000 steps with 8000 atoms Performance: 3.008 ns/day, 7.980 hours/ns, 34.811 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.502 | 28.502 | 28.502 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022438 | 0.022438 | 0.022438 | 0.0 | 0.08 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17279 | 0.17279 | 0.17279 | 0.0 | 0.60 Other | | 0.02996 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 286674 ave 286674 max 286674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286674 Ave neighs/atom = 35.8342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.08129870024, Press = -0.879902975975697 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 316.66145 -27107.468 0 -26780.055 269.00128 139290.14 16000 318.15994 -27111.133 0 -26782.171 -34.186648 139324.87 Loop time of 28.6797 on 1 procs for 1000 steps with 8000 atoms Performance: 3.013 ns/day, 7.967 hours/ns, 34.868 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.447 | 28.447 | 28.447 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028368 | 0.028368 | 0.028368 | 0.0 | 0.10 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17342 | 0.17342 | 0.17342 | 0.0 | 0.60 Other | | 0.03045 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 286280 ave 286280 max 286280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286280 Ave neighs/atom = 35.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.983142206644, Press = -0.509703200507522 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 318.15994 -27111.133 0 -26782.171 -34.186648 139324.87 17000 307.33588 -27103.519 0 -26785.748 -104.12504 139327.35 Loop time of 28.6852 on 1 procs for 1000 steps with 8000 atoms Performance: 3.012 ns/day, 7.968 hours/ns, 34.861 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.458 | 28.458 | 28.458 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022463 | 0.022463 | 0.022463 | 0.0 | 0.08 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.17347 | 0.17347 | 0.17347 | 0.0 | 0.60 Other | | 0.03076 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 286174 ave 286174 max 286174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286174 Ave neighs/atom = 35.7717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.013469814959, Press = 0.948243478275463 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 307.33588 -27103.519 0 -26785.748 -104.12504 139327.35 18000 324.17218 -27112.275 0 -26777.097 1219.7664 139158.22 Loop time of 28.7288 on 1 procs for 1000 steps with 8000 atoms Performance: 3.007 ns/day, 7.980 hours/ns, 34.808 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.502 | 28.502 | 28.502 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022683 | 0.022683 | 0.022683 | 0.0 | 0.08 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17369 | 0.17369 | 0.17369 | 0.0 | 0.60 Other | | 0.0301 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 286582 ave 286582 max 286582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286582 Ave neighs/atom = 35.8227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.048979806441, Press = -0.404808879646128 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 324.17218 -27112.275 0 -26777.097 1219.7664 139158.22 19000 312.05811 -27107.908 0 -26785.255 -585.29996 139404.23 Loop time of 28.815 on 1 procs for 1000 steps with 8000 atoms Performance: 2.998 ns/day, 8.004 hours/ns, 34.704 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.59 | 28.59 | 28.59 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022357 | 0.022357 | 0.022357 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.17321 | 0.17321 | 0.17321 | 0.0 | 0.60 Other | | 0.02973 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 286994 ave 286994 max 286994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286994 Ave neighs/atom = 35.8743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.141719320178, Press = 0.260139195957311 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 312.05811 -27107.908 0 -26785.255 -585.29996 139404.23 20000 307.43909 -27102.907 0 -26785.03 844.703 139192.73 Loop time of 28.7951 on 1 procs for 1000 steps with 8000 atoms Performance: 3.001 ns/day, 7.999 hours/ns, 34.728 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.57 | 28.57 | 28.57 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022259 | 0.022259 | 0.022259 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.17273 | 0.17273 | 0.17273 | 0.0 | 0.60 Other | | 0.03039 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 286166 ave 286166 max 286166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286166 Ave neighs/atom = 35.7707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.1344316786, Press = -0.409655815213237 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 307.43909 -27102.907 0 -26785.03 844.703 139192.73 21000 308.68717 -27107.501 0 -26788.334 -899.80173 139422.15 Loop time of 28.7069 on 1 procs for 1000 steps with 8000 atoms Performance: 3.010 ns/day, 7.974 hours/ns, 34.835 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.48 | 28.48 | 28.48 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022664 | 0.022664 | 0.022664 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17376 | 0.17376 | 0.17376 | 0.0 | 0.61 Other | | 0.03005 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 287226 ave 287226 max 287226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287226 Ave neighs/atom = 35.9032 Neighbor list builds = 0 Dangerous builds = 0 139309.885964911 ALL DONE Total w 1.08926939032992 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 260.34506 -27179.41 0 -26910.226 271.26111 139195.5 22000 259.5434 -27172.978 0 -26904.623 278.70636 139182.81 Loop time of 26.814 on 1 procs for 1000 steps with 8000 atoms Performance: 3.222 ns/day, 7.448 hours/ns, 37.294 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.589 | 26.589 | 26.589 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022336 | 0.022336 | 0.022336 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17005 | 0.17005 | 0.17005 | 0.0 | 0.63 Other | | 0.03228 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 283954 ave 283954 max 283954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283954 Ave neighs/atom = 35.4943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.128827192681, Press = 2.09710305777213 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 259.5434 -27172.978 0 -26904.623 278.70636 139182.81 23000 254.24289 -27170.423 0 -26907.548 -1073.5077 139370.69 Loop time of 26.7974 on 1 procs for 1000 steps with 8000 atoms Performance: 3.224 ns/day, 7.444 hours/ns, 37.317 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.572 | 26.572 | 26.572 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022613 | 0.022613 | 0.022613 | 0.0 | 0.08 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17116 | 0.17116 | 0.17116 | 0.0 | 0.64 Other | | 0.03207 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 284496 ave 284496 max 284496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284496 Ave neighs/atom = 35.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.117486581427, Press = 1.55511294662964 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 254.24289 -27170.423 0 -26907.548 -1073.5077 139370.69 24000 254.85798 -27166.635 0 -26903.124 -682.42485 139314.73 Loop time of 27.0284 on 1 procs for 1000 steps with 8000 atoms Performance: 3.197 ns/day, 7.508 hours/ns, 36.998 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.795 | 26.795 | 26.795 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022243 | 0.022243 | 0.022243 | 0.0 | 0.08 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17915 | 0.17915 | 0.17915 | 0.0 | 0.66 Other | | 0.03194 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 283858 ave 283858 max 283858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283858 Ave neighs/atom = 35.4823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.195330415051, Press = 0.581050041126212 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 254.85798 -27166.635 0 -26903.124 -682.42485 139314.73 25000 254.13546 -27173.353 0 -26910.589 -46.860854 139226.94 Loop time of 26.7088 on 1 procs for 1000 steps with 8000 atoms Performance: 3.235 ns/day, 7.419 hours/ns, 37.441 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.479 | 26.479 | 26.479 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021727 | 0.021727 | 0.021727 | 0.0 | 0.08 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17572 | 0.17572 | 0.17572 | 0.0 | 0.66 Other | | 0.03227 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 284504 ave 284504 max 284504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284504 Ave neighs/atom = 35.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.19430685487, Press = 0.595264920476287 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 254.13546 -27173.353 0 -26910.589 -46.860854 139226.94 26000 255.21274 -27174.614 0 -26910.736 -73.57903 139224.05 Loop time of 26.6456 on 1 procs for 1000 steps with 8000 atoms Performance: 3.243 ns/day, 7.402 hours/ns, 37.530 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.422 | 26.422 | 26.422 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021888 | 0.021888 | 0.021888 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.16919 | 0.16919 | 0.16919 | 0.0 | 0.63 Other | | 0.03259 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 284206 ave 284206 max 284206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284206 Ave neighs/atom = 35.5258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.19107620803, Press = -0.329091699640887 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 255.21274 -27174.614 0 -26910.736 -73.57903 139224.05 27000 251.10403 -27169.775 0 -26910.146 522.42623 139141.53 Loop time of 26.5788 on 1 procs for 1000 steps with 8000 atoms Performance: 3.251 ns/day, 7.383 hours/ns, 37.624 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.355 | 26.355 | 26.355 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021851 | 0.021851 | 0.021851 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.16853 | 0.16853 | 0.16853 | 0.0 | 0.63 Other | | 0.03324 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 284238 ave 284238 max 284238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284238 Ave neighs/atom = 35.5297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.19738318577, Press = 0.464621907306101 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 251.10403 -27169.775 0 -26910.146 522.42623 139141.53 28000 255.4595 -27171.572 0 -26907.44 571.11271 139141.59 Loop time of 26.6679 on 1 procs for 1000 steps with 8000 atoms Performance: 3.240 ns/day, 7.408 hours/ns, 37.498 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.444 | 26.444 | 26.444 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021965 | 0.021965 | 0.021965 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.16877 | 0.16877 | 0.16877 | 0.0 | 0.63 Other | | 0.03275 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 284762 ave 284762 max 284762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284762 Ave neighs/atom = 35.5953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.1925922751, Press = 2.051869892203 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 255.4595 -27171.572 0 -26907.44 571.11271 139141.59 29000 250.45524 -27172.301 0 -26913.342 -433.85854 139264.21 Loop time of 26.5456 on 1 procs for 1000 steps with 8000 atoms Performance: 3.255 ns/day, 7.374 hours/ns, 37.671 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.323 | 26.323 | 26.323 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021555 | 0.021555 | 0.021555 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.16838 | 0.16838 | 0.16838 | 0.0 | 0.63 Other | | 0.03252 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 284512 ave 284512 max 284512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284512 Ave neighs/atom = 35.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154158096814, Press = 1.11043247681068 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 250.45524 -27172.301 0 -26913.342 -433.85854 139264.21 30000 255.37847 -27172.168 0 -26908.119 -161.58688 139243.66 Loop time of 26.5726 on 1 procs for 1000 steps with 8000 atoms Performance: 3.251 ns/day, 7.381 hours/ns, 37.633 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.35 | 26.35 | 26.35 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021746 | 0.021746 | 0.021746 | 0.0 | 0.08 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.16866 | 0.16866 | 0.16866 | 0.0 | 0.63 Other | | 0.0323 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 284420 ave 284420 max 284420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284420 Ave neighs/atom = 35.5525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155748023191, Press = 0.323515103791407 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 255.37847 -27172.168 0 -26908.119 -161.58688 139243.66 31000 254.00227 -27171.27 0 -26908.644 -382.89414 139271.54 Loop time of 26.853 on 1 procs for 1000 steps with 8000 atoms Performance: 3.218 ns/day, 7.459 hours/ns, 37.240 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.63 | 26.63 | 26.63 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021713 | 0.021713 | 0.021713 | 0.0 | 0.08 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.16849 | 0.16849 | 0.16849 | 0.0 | 0.63 Other | | 0.03289 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 284306 ave 284306 max 284306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284306 Ave neighs/atom = 35.5382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.125053787651, Press = 0.569814221236079 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 254.00227 -27171.27 0 -26908.644 -382.89414 139271.54 32000 251.3082 -27169.947 0 -26910.106 -589.84182 139286.04 Loop time of 26.5602 on 1 procs for 1000 steps with 8000 atoms Performance: 3.253 ns/day, 7.378 hours/ns, 37.650 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.337 | 26.337 | 26.337 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021828 | 0.021828 | 0.021828 | 0.0 | 0.08 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16882 | 0.16882 | 0.16882 | 0.0 | 0.64 Other | | 0.03258 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 284238 ave 284238 max 284238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284238 Ave neighs/atom = 35.5297 Neighbor list builds = 0 Dangerous builds = 0 139213.707522852 ALL DONE Total wall time: 0:14:49