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 204.534 on 1 procs for 1000 steps with 8000 atoms Performance: 0.422 ns/day, 56.815 hours/ns, 4.889 timesteps/s 22.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.67 | 202.67 | 202.67 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23838 | 0.23838 | 0.23838 | 0.0 | 0.12 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 1.3249 | 1.3249 | 1.3249 | 0.0 | 0.65 Other | | 0.2969 | | | 0.15 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 229.274 on 1 procs for 1000 steps with 8000 atoms Performance: 0.377 ns/day, 63.687 hours/ns, 4.362 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.34 | 227.34 | 227.34 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11725 | 0.11725 | 0.11725 | 0.0 | 0.05 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 1.5107 | 1.5107 | 1.5107 | 0.0 | 0.66 Other | | 0.3086 | | | 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: 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 254.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.340 ns/day, 70.683 hours/ns, 3.930 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.07 | 252.07 | 252.07 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35937 | 0.35937 | 0.35937 | 0.0 | 0.14 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 1.7492 | 1.7492 | 1.7492 | 0.0 | 0.69 Other | | 0.2843 | | | 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: 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 253.71 on 1 procs for 1000 steps with 8000 atoms Performance: 0.341 ns/day, 70.475 hours/ns, 3.942 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.03 | 251.03 | 251.03 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41105 | 0.41105 | 0.41105 | 0.0 | 0.16 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 2.0827 | 2.0827 | 2.0827 | 0.0 | 0.82 Other | | 0.1897 | | | 0.07 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 253.574 on 1 procs for 1000 steps with 8000 atoms Performance: 0.341 ns/day, 70.437 hours/ns, 3.944 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.98 | 250.98 | 250.98 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27949 | 0.27949 | 0.27949 | 0.0 | 0.11 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 2.0917 | 2.0917 | 2.0917 | 0.0 | 0.82 Other | | 0.2228 | | | 0.09 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 254.146 on 1 procs for 1000 steps with 8000 atoms Performance: 0.340 ns/day, 70.596 hours/ns, 3.935 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.4 | 251.4 | 251.4 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31053 | 0.31053 | 0.31053 | 0.0 | 0.12 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 2.1858 | 2.1858 | 2.1858 | 0.0 | 0.86 Other | | 0.2477 | | | 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: 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 253.614 on 1 procs for 1000 steps with 8000 atoms Performance: 0.341 ns/day, 70.448 hours/ns, 3.943 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.99 | 250.99 | 250.99 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2103 | 0.2103 | 0.2103 | 0.0 | 0.08 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 2.1582 | 2.1582 | 2.1582 | 0.0 | 0.85 Other | | 0.2547 | | | 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 1158.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.075 ns/day, 321.862 hours/ns, 0.863 timesteps/s 20.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1146.6 | 1146.6 | 1146.6 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5855 | 1.5855 | 1.5855 | 0.0 | 0.14 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 8.5344 | 8.5344 | 8.5344 | 0.0 | 0.74 Other | | 1.989 | | | 0.17 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 1309.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.066 ns/day, 363.841 hours/ns, 0.763 timesteps/s 22.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1295.1 | 1295.1 | 1295.1 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2446 | 1.2446 | 1.2446 | 0.0 | 0.10 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 12.382 | 12.382 | 12.382 | 0.0 | 0.95 Other | | 1.078 | | | 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: 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 1200.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.072 ns/day, 333.601 hours/ns, 0.833 timesteps/s 24.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1188.5 | 1188.5 | 1188.5 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.02 | 1.02 | 1.02 | 0.0 | 0.08 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 9.5861 | 9.5861 | 9.5861 | 0.0 | 0.80 Other | | 1.828 | | | 0.15 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 1089.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.079 ns/day, 302.579 hours/ns, 0.918 timesteps/s 27.2% CP use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1072.1 | 1072.1 | 1072.1 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97644 | 0.97644 | 0.97644 | 0.0 | 0.09 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 10.857 | 10.857 | 10.857 | 0.0 | 1.00 Other | | 2.313 | | | 0.21 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 961.264 on 1 procs for 1000 steps with 8000 atoms Performance: 0.090 ns/day, 267.018 hours/ns, 1.040 timesteps/s 30.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 949.67 | 949.67 | 949.67 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47527 | 0.47527 | 0.47527 | 0.0 | 0.05 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 8.8878 | 8.8878 | 8.8878 | 0.0 | 0.92 Other | | 2.231 | | | 0.23 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 904.315 on 1 procs for 1000 steps with 8000 atoms Performance: 0.096 ns/day, 251.199 hours/ns, 1.106 timesteps/s 32.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 896.56 | 896.56 | 896.56 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97875 | 0.97875 | 0.97875 | 0.0 | 0.11 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 5.732 | 5.732 | 5.732 | 0.0 | 0.63 Other | | 1.041 | | | 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: 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 986.035 on 1 procs for 1000 steps with 8000 atoms Performance: 0.088 ns/day, 273.899 hours/ns, 1.014 timesteps/s 29.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 975.56 | 975.56 | 975.56 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5159 | 1.5159 | 1.5159 | 0.0 | 0.15 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 8.2075 | 8.2075 | 8.2075 | 0.0 | 0.83 Other | | 0.7481 | | | 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: 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 983.195 on 1 procs for 1000 steps with 8000 atoms Performance: 0.088 ns/day, 273.110 hours/ns, 1.017 timesteps/s 29.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 973.91 | 973.91 | 973.91 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.71191 | 0.71191 | 0.71191 | 0.0 | 0.07 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 6.966 | 6.966 | 6.966 | 0.0 | 0.71 Other | | 1.605 | | | 0.16 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 1014.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.085 ns/day, 281.928 hours/ns, 0.985 timesteps/s 28.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1005.2 | 1005.2 | 1005.2 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.426 | 1.426 | 1.426 | 0.0 | 0.14 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 6.6049 | 6.6049 | 6.6049 | 0.0 | 0.65 Other | | 1.723 | | | 0.17 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 1093.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.079 ns/day, 303.718 hours/ns, 0.915 timesteps/s 26.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1083.6 | 1083.6 | 1083.6 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8473 | 0.8473 | 0.8473 | 0.0 | 0.08 Output | 0.0024629 | 0.0024629 | 0.0024629 | 0.0 | 0.00 Modify | 7.1558 | 7.1558 | 7.1558 | 0.0 | 0.65 Other | | 1.804 | | | 0.16 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 1056.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.082 ns/day, 293.421 hours/ns, 0.947 timesteps/s 27.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1046 | 1046 | 1046 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64278 | 0.64278 | 0.64278 | 0.0 | 0.06 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 8.6231 | 8.6231 | 8.6231 | 0.0 | 0.82 Other | | 1.036 | | | 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 1048.35 on 1 procs for 1000 steps with 8000 atoms Performance: 0.082 ns/day, 291.209 hours/ns, 0.954 timesteps/s 27.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1039 | 1039 | 1039 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70134 | 0.70134 | 0.70134 | 0.0 | 0.07 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 7.3597 | 7.3597 | 7.3597 | 0.0 | 0.70 Other | | 1.246 | | | 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: 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 1016.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.085 ns/day, 282.475 hours/ns, 0.983 timesteps/s 28.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1007.5 | 1007.5 | 1007.5 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96538 | 0.96538 | 0.96538 | 0.0 | 0.09 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 7.2782 | 7.2782 | 7.2782 | 0.0 | 0.72 Other | | 1.142 | | | 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 1039.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.083 ns/day, 288.697 hours/ns, 0.962 timesteps/s 27.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1028.3 | 1028.3 | 1028.3 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7452 | 1.7452 | 1.7452 | 0.0 | 0.17 Output | 0.020927 | 0.020927 | 0.020927 | 0.0 | 0.00 Modify | 7.7153 | 7.7153 | 7.7153 | 0.0 | 0.74 Other | | 1.505 | | | 0.14 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 wal39032992 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 948.159 on 1 procs for 1000 steps with 8000 atoms Performance: 0.091 ns/day, 263.378 hours/ns, 1.055 timesteps/s 28.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 939.3 | 939.3 | 939.3 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9051 | 0.9051 | 0.9051 | 0.0 | 0.10 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 6.9279 | 6.9279 | 6.9279 | 0.0 | 0.73 Other | | 1.027 | | | 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: 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 931.108 on 1 procs for 1000 steps with 8000 atoms Performance: 0.093 ns/day, 258.641 hours/ns, 1.074 timesteps/s 28.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 923.23 | 923.23 | 923.23 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1767 | 1.1767 | 1.1767 | 0.0 | 0.13 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 5.8643 | 5.8643 | 5.8643 | 0.0 | 0.63 Other | | 0.839 | | | 0.09 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 904.605 on 1 procs for 1000 steps with 8000 atoms Performance: 0.096 ns/day, 251.279 hours/ns, 1.105 timesteps/s 29.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 895.83 | 895.83 | 895.83 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0645 | 1.0645 | 1.0645 | 0.0 | 0.12 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 6.6595 | 6.6595 | 6.6595 | 0.0 | 0.74 Other | | 1.053 | | | 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 1108.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.078 ns/day, 307.822 hours/ns, 0.902 timesteps/s 24.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1097.1 | 1097.1 | 1097.1 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.239 | 1.239 | 1.239 | 0.0 | 0.11 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 8.8533 | 8.8533 | 8.8533 | 0.0 | 0.80 Other | | 0.9945 | | | 0.09 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 1328.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.065 ns/day, 369.052 hours/ns, 0.753 timesteps/s 20.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1313.6 | 1313.6 | 1313.6 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.367 | 1.367 | 1.367 | 0.0 | 0.10 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 11.601 | 11.601 | 11.601 | 0.0 | 0.87 Other | | 2.001 | | | 0.15 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 1479.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.058 ns/day, 411.100 hours/ns, 0.676 timesteps/s 18.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1463.6 | 1463.6 | 1463.6 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3921 | 1.3921 | 1.3921 | 0.0 | 0.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 12.54 | 12.54 | 12.54 | 0.0 | 0.85 Other | | 2.401 | | | 0.16 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 1642.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.053 ns/day, 456.211 hours/ns, 0.609 timesteps/s 16.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1626.4 | 1626.4 | 1626.4 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5597 | 1.5597 | 1.5597 | 0.0 | 0.09 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 11.777 | 11.777 | 11.777 | 0.0 | 0.72 Other | | 2.658 | | | 0.16 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 1600.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.054 ns/day, 444.614 hours/ns, 0.625 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 | 1583.4 | 1583.4 | 1583.4 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6622 | 1.6622 | 1.6622 | 0.0 | 0.10 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 13.825 | 13.825 | 13.825 | 0.0 | 0.86 Other | | 1.767 | | | 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: 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 1691.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.051 ns/day, 469.964 hours/ns, 0.591 timesteps/s 15.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1673.2 | 1673.2 | 1673.2 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.2542 | 3.2542 | 3.2542 | 0.0 | 0.19 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 13.066 | 13.066 | 13.066 | 0.0 | 0.77 Other | | 2.312 | | | 0.14 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 1712.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.050 ns/day, 475.637 hours/ns, 0.584 timesteps/s 15.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1695.9 | 1695.9 | 1695.9 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7145 | 1.7145 | 1.7145 | 0.0 | 0.10 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 12.899 | 12.899 | 12.899 | 0.0 | 0.75 Other | | 1.82 | | | 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: 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 1634.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.053 ns/day, 453.920 hours/ns, 0.612 timesteps/s 16.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1617.1 | 1617.1 | 1617.1 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7694 | 1.7694 | 1.7694 | 0.0 | 0.11 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 13.452 | 13.452 | 13.452 | 0.0 | 0.82 Other | | 1.741 | | | 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: 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: 8:14:38