LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.24406 4.24406 4.24406 Created orthogonal box = (0 0 0) to (42.4406 42.4406 42.4406) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.44 ghost atom cutoff = 9.44 binsize = 4.72, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.034 | 5.034 | 5.034 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -95.657278 0 66.213502 2261.7473 76444.017 1000 311.04049 -12.475397 0 148.30495 4664.7388 113257.05 Loop time of 45.0391 on 1 procs for 1000 steps with 4000 atoms Performance: 1.918 ns/day, 12.511 hours/ns, 22.203 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.137 | 44.137 | 44.137 | 0.0 | 98.00 Neigh | 0.5409 | 0.5409 | 0.5409 | 0.0 | 1.20 Comm | 0.10818 | 0.10818 | 0.10818 | 0.0 | 0.24 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.22246 | 0.22246 | 0.22246 | 0.0 | 0.49 Other | | 0.03031 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6882 ave 6882 max 6882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304896 ave 304896 max 304896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304896 Ave neighs/atom = 76.224 Neighbor list builds = 19 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) = 5.039 | 5.039 | 5.039 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 311.04049 -12.475397 0 148.30495 4664.7388 113257.05 2000 315.12308 -16.770361 0 146.12033 2272.1589 153916.01 Loop time of 32.1003 on 1 procs for 1000 steps with 4000 atoms Performance: 2.692 ns/day, 8.917 hours/ns, 31.152 timesteps/s 50.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.306 | 31.306 | 31.306 | 0.0 | 97.52 Neigh | 0.47365 | 0.47365 | 0.47365 | 0.0 | 1.48 Comm | 0.061793 | 0.061793 | 0.061793 | 0.0 | 0.19 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.24511 | 0.24511 | 0.24511 | 0.0 | 0.76 Other | | 0.01395 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6026 ave 6026 max 6026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218251 ave 218251 max 218251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218251 Ave neighs/atom = 54.5628 Neighbor list builds = 21 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) = 5.042 | 5.042 | 5.042 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 315.12308 -16.770361 0 146.12033 2272.1589 153916.01 3000 310.32304 -13.13103 0 147.27846 1516.6813 197775.75 Loop time of 24.89 on 1 procs for 1000 steps with 4000 atoms Performance: 3.471 ns/day, 6.914 hours/ns, 40.177 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 | 24.199 | 24.199 | 24.199 | 0.0 | 97.22 Neigh | 0.42002 | 0.42002 | 0.42002 | 0.0 | 1.69 Comm | 0.039757 | 0.039757 | 0.039757 | 0.0 | 0.16 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21729 | 0.21729 | 0.21729 | 0.0 | 0.87 Other | | 0.01362 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167385 ave 167385 max 167385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167385 Ave neighs/atom = 41.8462 Neighbor list builds = 20 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) = 5.046 | 5.046 | 5.046 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 310.32304 -13.13103 0 147.27846 1516.6813 197775.75 4000 310.85169 -10.807754 0 149.875 1069.1997 247601.91 Loop time of 19.4027 on 1 procs for 1000 steps with 4000 atoms Performance: 4.453 ns/day, 5.390 hours/ns, 51.539 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 | 18.654 | 18.654 | 18.654 | 0.0 | 96.14 Neigh | 0.36035 | 0.36035 | 0.36035 | 0.0 | 1.86 Comm | 0.055979 | 0.055979 | 0.055979 | 0.0 | 0.29 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.30328 | 0.30328 | 0.30328 | 0.0 | 1.56 Other | | 0.02892 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4826 ave 4826 max 4826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131424 ave 131424 max 131424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131424 Ave neighs/atom = 32.856 Neighbor list builds = 21 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) = 5.05 | 5.05 | 5.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 310.85169 -10.807754 0 149.875 1069.1997 247601.91 5000 315.00778 -10.534205 0 152.29688 760.19048 305165.84 Loop time of 15.2957 on 1 procs for 1000 steps with 4000 atoms Performance: 5.649 ns/day, 4.249 hours/ns, 65.378 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.805 | 14.805 | 14.805 | 0.0 | 96.79 Neigh | 0.26219 | 0.26219 | 0.26219 | 0.0 | 1.71 Comm | 0.034465 | 0.034465 | 0.034465 | 0.0 | 0.23 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.18103 | 0.18103 | 0.18103 | 0.0 | 1.18 Other | | 0.01288 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4395 ave 4395 max 4395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105975 ave 105975 max 105975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105975 Ave neighs/atom = 26.4937 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 314.410485424323, Press = 768.620545696041 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.054 | 5.054 | 5.054 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 315.00778 -10.534205 0 152.29688 760.19048 305165.84 6000 312.67203 -7.992454 0 153.63126 603.19849 372061.74 Loop time of 9.24074 on 1 procs for 1000 steps with 4000 atoms Performance: 9.350 ns/day, 2.567 hours/ns, 108.216 timesteps/s 61.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7943 | 8.7943 | 8.7943 | 0.0 | 95.17 Neigh | 0.22469 | 0.22469 | 0.22469 | 0.0 | 2.43 Comm | 0.018824 | 0.018824 | 0.018824 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16954 | 0.16954 | 0.16954 | 0.0 | 1.83 Other | | 0.03335 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4104 ave 4104 max 4104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86110 ave 86110 max 86110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86110 Ave neighs/atom = 21.5275 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 313.41247659445, Press = 684.479615470124 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.059 | 5.059 | 5.059 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 312.67203 -7.992454 0 153.63126 603.19849 372061.74 7000 310.32216 -7.29345 0 153.11559 461.34386 450107.62 Loop time of 5.23763 on 1 procs for 1000 steps with 4000 atoms Performance: 16.496 ns/day, 1.455 hours/ns, 190.926 timesteps/s 85.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.917 | 4.917 | 4.917 | 0.0 | 93.88 Neigh | 0.17233 | 0.17233 | 0.17233 | 0.0 | 3.29 Comm | 0.0172 | 0.0172 | 0.0172 | 0.0 | 0.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12014 | 0.12014 | 0.12014 | 0.0 | 2.29 Other | | 0.01089 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70715 ave 70715 max 70715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70715 Ave neighs/atom = 17.6788 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 313.168057645708, Press = 609.055826110002 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.064 | 5.064 | 5.064 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 310.32216 -7.29345 0 153.11559 461.34386 450107.62 8000 313.66509 -5.9579909 0 156.17904 376.50127 541486.9 Loop time of 4.92097 on 1 procs for 1000 steps with 4000 atoms Performance: 17.558 ns/day, 1.367 hours/ns, 203.212 timesteps/s 77.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6595 | 4.6595 | 4.6595 | 0.0 | 94.69 Neigh | 0.10988 | 0.10988 | 0.10988 | 0.0 | 2.23 Comm | 0.016085 | 0.016085 | 0.016085 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12469 | 0.12469 | 0.12469 | 0.0 | 2.53 Other | | 0.01078 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3534 ave 3534 max 3534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58420 ave 58420 max 58420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58420 Ave neighs/atom = 14.605 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 313.135021124213, Press = 547.749374704365 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.07 | 5.07 | 5.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 313.66509 -5.9579909 0 156.17904 376.50127 541486.9 9000 313.56756 -5.4977727 0 156.58885 298.51541 648679.61 Loop time of 4.58892 on 1 procs for 1000 steps with 4000 atoms Performance: 18.828 ns/day, 1.275 hours/ns, 217.916 timesteps/s 72.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2327 | 4.2327 | 4.2327 | 0.0 | 92.24 Neigh | 0.18618 | 0.18618 | 0.18618 | 0.0 | 4.06 Comm | 0.015637 | 0.015637 | 0.015637 | 0.0 | 0.34 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13127 | 0.13127 | 0.13127 | 0.0 | 2.86 Other | | 0.02307 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3302 ave 3302 max 3302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 12.0992 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 313.037687063905, Press = 496.817132689735 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.076 | 5.076 | 5.076 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 313.56756 -5.4977727 0 156.58885 298.51541 648679.61 10000 313.5918 -4.1825112 0 157.91664 248.68964 774407.84 Loop time of 4.22498 on 1 procs for 1000 steps with 4000 atoms Performance: 20.450 ns/day, 1.174 hours/ns, 236.687 timesteps/s 65.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8753 | 3.8753 | 3.8753 | 0.0 | 91.72 Neigh | 0.14078 | 0.14078 | 0.14078 | 0.0 | 3.33 Comm | 0.03078 | 0.03078 | 0.03078 | 0.0 | 0.73 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13647 | 0.13647 | 0.13647 | 0.0 | 3.23 Other | | 0.04168 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40314 ave 40314 max 40314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40314 Ave neighs/atom = 10.0785 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.182566472274, Press = 453.485095058839 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.083 | 5.083 | 5.083 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 313.5918 -4.1825112 0 157.91664 248.68964 774407.84 11000 314.17927 -3.5031368 0 158.89968 206.28543 921963.81 Loop time of 3.91208 on 1 procs for 1000 steps with 4000 atoms Performance: 22.085 ns/day, 1.087 hours/ns, 255.618 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5389 | 3.5389 | 3.5389 | 0.0 | 90.46 Neigh | 0.15005 | 0.15005 | 0.15005 | 0.0 | 3.84 Comm | 0.037015 | 0.037015 | 0.037015 | 0.0 | 0.95 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17384 | 0.17384 | 0.17384 | 0.0 | 4.44 Other | | 0.01225 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2889 ave 2889 max 2889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33612 ave 33612 max 33612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33612 Ave neighs/atom = 8.403 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 313.064454819585, Press = 416.329024663413 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.09 | 5.09 | 5.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 314.17927 -3.5031368 0 158.89968 206.28543 921963.81 12000 313.57777 -2.9906756 0 159.10122 170.47671 1094951.3 Loop time of 3.08826 on 1 procs for 1000 steps with 4000 atoms Performance: 27.977 ns/day, 0.858 hours/ns, 323.807 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7785 | 2.7785 | 2.7785 | 0.0 | 89.97 Neigh | 0.10527 | 0.10527 | 0.10527 | 0.0 | 3.41 Comm | 0.01444 | 0.01444 | 0.01444 | 0.0 | 0.47 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17789 | 0.17789 | 0.17789 | 0.0 | 5.76 Other | | 0.01216 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2726 ave 2726 max 2726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28209 ave 28209 max 28209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28209 Ave neighs/atom = 7.05225 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.074635623804, Press = 384.095635373834 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.099 | 5.099 | 5.099 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 313.57777 -2.9906756 0 159.10122 170.47671 1094951.3 13000 317.4803 -2.5590633 0 161.5501 144.17389 1297290.5 Loop time of 3.10087 on 1 procs for 1000 steps with 4000 atoms Performance: 27.863 ns/day, 0.861 hours/ns, 322.490 timesteps/s 64.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7743 | 2.7743 | 2.7743 | 0.0 | 89.47 Neigh | 0.12373 | 0.12373 | 0.12373 | 0.0 | 3.99 Comm | 0.014567 | 0.014567 | 0.014567 | 0.0 | 0.47 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17632 | 0.17632 | 0.17632 | 0.0 | 5.69 Other | | 0.01195 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2639 ave 2639 max 2639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24043 ave 24043 max 24043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24043 Ave neighs/atom = 6.01075 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 313.068650156263, Press = 355.861174141268 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 317.4803 -2.5590633 0 161.5501 144.17389 1297290.5 14000 318.19313 -2.3613298 0 162.1163 119.55718 1534486.2 Loop time of 2.73706 on 1 procs for 1000 steps with 4000 atoms Performance: 31.567 ns/day, 0.760 hours/ns, 365.355 timesteps/s 62.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4559 | 2.4559 | 2.4559 | 0.0 | 89.73 Neigh | 0.098825 | 0.098825 | 0.098825 | 0.0 | 3.61 Comm | 0.013288 | 0.013288 | 0.013288 | 0.0 | 0.49 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1568 | 0.1568 | 0.1568 | 0.0 | 5.73 Other | | 0.01224 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2495 ave 2495 max 2495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20377 ave 20377 max 20377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20377 Ave neighs/atom = 5.09425 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.033264958354, Press = 330.99518586041 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.126 | 5.126 | 5.126 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 318.19313 -2.3613298 0 162.1163 119.55718 1534486.2 15000 310.25349 -1.7999678 0 158.57357 98.914018 1813921.3 Loop time of 1.95101 on 1 procs for 1000 steps with 4000 atoms Performance: 44.285 ns/day, 0.542 hours/ns, 512.556 timesteps/s 73.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7553 | 1.7553 | 1.7553 | 0.0 | 89.97 Neigh | 0.060042 | 0.060042 | 0.060042 | 0.0 | 3.08 Comm | 0.012356 | 0.012356 | 0.012356 | 0.0 | 0.63 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1112 | 0.1112 | 0.1112 | 0.0 | 5.70 Other | | 0.01207 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17085 ave 17085 max 17085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17085 Ave neighs/atom = 4.27125 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.056477127796, Press = 309.039998459292 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.137 | 5.137 | 5.137 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 310.25349 -1.7999678 0 158.57357 98.914018 1813921.3 16000 305.25728 -1.812213 0 155.97873 80.737463 2140005 Loop time of 2.15661 on 1 procs for 1000 steps with 4000 atoms Performance: 40.063 ns/day, 0.599 hours/ns, 463.690 timesteps/s 59.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8659 | 1.8659 | 1.8659 | 0.0 | 86.52 Neigh | 0.11046 | 0.11046 | 0.11046 | 0.0 | 5.12 Comm | 0.011669 | 0.011669 | 0.011669 | 0.0 | 0.54 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14324 | 0.14324 | 0.14324 | 0.0 | 6.64 Other | | 0.02528 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2091 ave 2091 max 2091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14415 ave 14415 max 14415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14415 Ave neighs/atom = 3.60375 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.003581087335, Press = 289.424855959915 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.161 | 5.161 | 5.161 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 305.25728 -1.812213 0 155.97873 80.737463 2140005 17000 306.21601 -1.2098397 0 157.07668 69.681936 2521564.2 Loop time of 1.67808 on 1 procs for 1000 steps with 4000 atoms Performance: 51.487 ns/day, 0.466 hours/ns, 595.919 timesteps/s 66.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4254 | 1.4254 | 1.4254 | 0.0 | 84.94 Neigh | 0.066574 | 0.066574 | 0.066574 | 0.0 | 3.97 Comm | 0.01059 | 0.01059 | 0.01059 | 0.0 | 0.63 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16349 | 0.16349 | 0.16349 | 0.0 | 9.74 Other | | 0.01201 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1973 ave 1973 max 1973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12151 ave 12151 max 12151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12151 Ave neighs/atom = 3.03775 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.953866265214, Press = 271.854929327037 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.173 | 5.173 | 5.173 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 306.21601 -1.2098397 0 157.07668 69.681936 2521564.2 18000 313.45467 -0.83451856 0 161.19375 60.59247 2965407.5 Loop time of 1.44892 on 1 procs for 1000 steps with 4000 atoms Performance: 59.631 ns/day, 0.402 hours/ns, 690.170 timesteps/s 73.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2309 | 1.2309 | 1.2309 | 0.0 | 84.95 Neigh | 0.066287 | 0.066287 | 0.066287 | 0.0 | 4.57 Comm | 0.010856 | 0.010856 | 0.010856 | 0.0 | 0.75 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12845 | 0.12845 | 0.12845 | 0.0 | 8.87 Other | | 0.01241 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1821 ave 1821 max 1821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10075 ave 10075 max 10075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10075 Ave neighs/atom = 2.51875 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 312.7928837376, Press = 256.014310798976 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.201 | 5.201 | 5.201 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 313.45467 -0.83451856 0 161.19375 60.59247 2965407.5 19000 314.21849 -0.81036128 0 161.61273 51.134353 3488712.1 Loop time of 1.40611 on 1 procs for 1000 steps with 4000 atoms Performance: 61.446 ns/day, 0.391 hours/ns, 711.182 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1712 | 1.1712 | 1.1712 | 0.0 | 83.29 Neigh | 0.060071 | 0.060071 | 0.060071 | 0.0 | 4.27 Comm | 0.0099523 | 0.0099523 | 0.0099523 | 0.0 | 0.71 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15336 | 0.15336 | 0.15336 | 0.0 | 10.91 Other | | 0.01151 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1712 ave 1712 max 1712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8425 ave 8425 max 8425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8425 Ave neighs/atom = 2.10625 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 312.742749773287, Press = 241.755017452349 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.233 | 5.233 | 5.233 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 314.21849 -0.81036128 0 161.61273 51.134353 3488712.1 20000 315.09508 -0.94298272 0 161.93323 43.063382 4101361 Loop time of 1.58616 on 1 procs for 1000 steps with 4000 atoms Performance: 54.471 ns/day, 0.441 hours/ns, 630.453 timesteps/s 54.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2386 | 1.2386 | 1.2386 | 0.0 | 78.09 Neigh | 0.062247 | 0.062247 | 0.062247 | 0.0 | 3.92 Comm | 0.045903 | 0.045903 | 0.045903 | 0.0 | 2.89 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20679 | 0.20679 | 0.20679 | 0.0 | 13.04 Other | | 0.03262 | | | 2.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1581 ave 1581 max 1581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7424 Ave neighs/atom = 1.856 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 312.746397939343, Press = 228.827113401202 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.25 | 5.25 | 5.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 315.09508 -0.94298272 0 161.93323 43.063382 4101361 21000 317.60721 -0.65926966 0 163.51549 37.027053 4820364.3 Loop time of 1.20322 on 1 procs for 1000 steps with 4000 atoms Performance: 71.807 ns/day, 0.334 hours/ns, 831.100 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90474 | 0.90474 | 0.90474 | 0.0 | 75.19 Neigh | 0.056494 | 0.056494 | 0.056494 | 0.0 | 4.70 Comm | 0.025018 | 0.025018 | 0.025018 | 0.0 | 2.08 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20484 | 0.20484 | 0.20484 | 0.0 | 17.02 Other | | 0.01211 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1478 ave 1478 max 1478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6243 ave 6243 max 6243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6243 Ave neighs/atom = 1.56075 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 312.790605204942, Press = 217.078697689025 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.286 | 5.286 | 5.286 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 317.60721 -0.65926966 0 163.51549 37.027053 4820364.3 22000 316.86069 -0.52270045 0 163.26618 31.497247 5656489.8 Loop time of 0.879348 on 1 procs for 1000 steps with 4000 atoms Performance: 98.255 ns/day, 0.244 hours/ns, 1137.206 timesteps/s 86.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68012 | 0.68012 | 0.68012 | 0.0 | 77.34 Neigh | 0.043617 | 0.043617 | 0.043617 | 0.0 | 4.96 Comm | 0.009047 | 0.009047 | 0.009047 | 0.0 | 1.03 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13396 | 0.13396 | 0.13396 | 0.0 | 15.23 Other | | 0.01258 | | | 1.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1419 ave 1419 max 1419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5260 ave 5260 max 5260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5260 Ave neighs/atom = 1.315 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 312.708204295939, Press = 206.334332973904 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.327 | 5.327 | 5.327 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 316.86069 -0.52270045 0 163.26618 31.497247 5656489.8 23000 312.88849 -0.43628369 0 161.29932 26.400939 6638666.5 Loop time of 0.867882 on 1 procs for 1000 steps with 4000 atoms Performance: 99.553 ns/day, 0.241 hours/ns, 1152.230 timesteps/s 77.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61095 | 0.61095 | 0.61095 | 0.0 | 70.40 Neigh | 0.040248 | 0.040248 | 0.040248 | 0.0 | 4.64 Comm | 0.0083086 | 0.0083086 | 0.0083086 | 0.0 | 0.96 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19511 | 0.19511 | 0.19511 | 0.0 | 22.48 Other | | 0.01324 | | | 1.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1357 ave 1357 max 1357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4420 ave 4420 max 4420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4420 Ave neighs/atom = 1.105 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 312.684961705832, Press = 196.51003623539 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 312.88849 -0.43628369 0 161.29932 26.400939 6638666.5 24000 308.67568 -0.26762731 0 159.29032 22.265338 7785359.6 Loop time of 0.627387 on 1 procs for 1000 steps with 4000 atoms Performance: 137.714 ns/day, 0.174 hours/ns, 1593.913 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45117 | 0.45117 | 0.45117 | 0.0 | 71.91 Neigh | 0.041192 | 0.041192 | 0.041192 | 0.0 | 6.57 Comm | 0.0080969 | 0.0080969 | 0.0080969 | 0.0 | 1.29 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11553 | 0.11553 | 0.11553 | 0.0 | 18.42 Other | | 0.01138 | | | 1.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1313 ave 1313 max 1313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3862 ave 3862 max 3862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3862 Ave neighs/atom = 0.9655 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 312.666484301258, Press = 187.489578018637 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.419 | 5.419 | 5.419 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 308.67568 -0.26762731 0 159.29032 22.265338 7785359.6 25000 316.00273 -0.33975132 0 163.00564 19.285602 9129435.5 Loop time of 0.895996 on 1 procs for 1000 steps with 4000 atoms Performance: 96.429 ns/day, 0.249 hours/ns, 1116.076 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56869 | 0.56869 | 0.56869 | 0.0 | 63.47 Neigh | 0.054592 | 0.054592 | 0.054592 | 0.0 | 6.09 Comm | 0.023623 | 0.023623 | 0.023623 | 0.0 | 2.64 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.23738 | 0.23738 | 0.23738 | 0.0 | 26.49 Other | | 0.01169 | | | 1.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1242 ave 1242 max 1242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3290 Ave neighs/atom = 0.8225 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 312.67767117522, Press = 179.192684461782 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.5 | 5.5 | 5.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 316.00273 -0.33975132 0 163.00564 19.285602 9129435.5 26000 312.43693 -0.31646441 0 161.18572 16.240379 10696706 Loop time of 1.05309 on 1 procs for 1000 steps with 4000 atoms Performance: 82.044 ns/day, 0.293 hours/ns, 949.587 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6454 | 0.6454 | 0.6454 | 0.0 | 61.29 Neigh | 0.13449 | 0.13449 | 0.13449 | 0.0 | 12.77 Comm | 0.028124 | 0.028124 | 0.028124 | 0.0 | 2.67 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22138 | 0.22138 | 0.22138 | 0.0 | 21.02 Other | | 0.02367 | | | 2.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1163 ave 1163 max 1163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2758 ave 2758 max 2758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2758 Ave neighs/atom = 0.6895 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 312.683774135768, Press = 171.532574854939 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.56 | 5.56 | 5.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 312.43693 -0.31646441 0 161.18572 16.240379 10696706 27000 313.36626 -0.30494031 0 161.67763 13.872212 12533478 Loop time of 0.922024 on 1 procs for 1000 steps with 4000 atoms Performance: 93.707 ns/day, 0.256 hours/ns, 1084.570 timesteps/s 55.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54985 | 0.54985 | 0.54985 | 0.0 | 59.64 Neigh | 0.10572 | 0.10572 | 0.10572 | 0.0 | 11.47 Comm | 0.0071187 | 0.0071187 | 0.0071187 | 0.0 | 0.77 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.24858 | 0.24858 | 0.24858 | 0.0 | 26.96 Other | | 0.01072 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1112 ave 1112 max 1112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2348 ave 2348 max 2348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2348 Ave neighs/atom = 0.587 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 312.712906318975, Press = 164.451113567252 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.658 | 5.658 | 5.658 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 313.36626 -0.30494031 0 161.67763 13.872212 12533478 28000 310.04528 -0.33586612 0 159.93005 11.671914 14680539 Loop time of 0.734668 on 1 procs for 1000 steps with 4000 atoms Performance: 117.604 ns/day, 0.204 hours/ns, 1361.159 timesteps/s 64.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44732 | 0.44732 | 0.44732 | 0.0 | 60.89 Neigh | 0.055757 | 0.055757 | 0.055757 | 0.0 | 7.59 Comm | 0.0067153 | 0.0067153 | 0.0067153 | 0.0 | 0.91 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19677 | 0.19677 | 0.19677 | 0.0 | 26.78 Other | | 0.02807 | | | 3.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2051 ave 2051 max 2051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2051 Ave neighs/atom = 0.51275 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 312.740273170295, Press = 157.887175319854 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.73 | 5.73 | 5.73 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 310.04528 -0.33586612 0 159.93005 11.671914 14680539 29000 314.2558 -0.15579662 0 162.28659 10.172019 17186758 Loop time of 0.916605 on 1 procs for 1000 steps with 4000 atoms Performance: 94.261 ns/day, 0.255 hours/ns, 1090.982 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57389 | 0.57389 | 0.57389 | 0.0 | 62.61 Neigh | 0.11193 | 0.11193 | 0.11193 | 0.0 | 12.21 Comm | 0.0065296 | 0.0065296 | 0.0065296 | 0.0 | 0.71 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2011 | 0.2011 | 0.2011 | 0.0 | 21.94 Other | | 0.02313 | | | 2.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 932 ave 932 max 932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1729 ave 1729 max 1729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1729 Ave neighs/atom = 0.43225 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 312.741009078403, Press = 151.789429939809 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.847 | 5.847 | 5.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 314.2558 -0.15579662 0 162.28659 10.172019 17186758 30000 310.36505 -0.21062259 0 160.22058 8.5536497 20118063 Loop time of 0.941168 on 1 procs for 1000 steps with 4000 atoms Performance: 91.801 ns/day, 0.261 hours/ns, 1062.510 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55575 | 0.55575 | 0.55575 | 0.0 | 59.05 Neigh | 0.098383 | 0.098383 | 0.098383 | 0.0 | 10.45 Comm | 0.0064206 | 0.0064206 | 0.0064206 | 0.0 | 0.68 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.23748 | 0.23748 | 0.23748 | 0.0 | 25.23 Other | | 0.04311 | | | 4.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 884 ave 884 max 884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1430 ave 1430 max 1430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1430 Ave neighs/atom = 0.3575 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 312.763887892442, Press = 146.114214918973 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.977 | 5.977 | 5.977 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 310.36505 -0.21062259 0 160.22058 8.5536497 20118063 31000 315.29782 -0.12282993 0 162.85818 7.444279 23534464 Loop time of 0.887752 on 1 procs for 1000 steps with 4000 atoms Performance: 97.324 ns/day, 0.247 hours/ns, 1126.441 timesteps/s 50.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58721 | 0.58721 | 0.58721 | 0.0 | 66.15 Neigh | 0.1018 | 0.1018 | 0.1018 | 0.0 | 11.47 Comm | 0.02194 | 0.02194 | 0.02194 | 0.0 | 2.47 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.16666 | 0.16666 | 0.16666 | 0.0 | 18.77 Other | | 0.01008 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 860 ave 860 max 860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1219 ave 1219 max 1219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1219 Ave neighs/atom = 0.30475 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 312.760705209497, Press = 140.821141800128 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.12 | 6.12 | 6.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 315.29782 -0.12282993 0 162.85818 7.444279 23534464 32000 312.03655 -0.15430042 0 161.14093 6.2573364 27529075 Loop time of 0.533026 on 1 procs for 1000 steps with 4000 atoms Performance: 162.093 ns/day, 0.148 hours/ns, 1876.081 timesteps/s 74.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28441 | 0.28441 | 0.28441 | 0.0 | 53.36 Neigh | 0.061509 | 0.061509 | 0.061509 | 0.0 | 11.54 Comm | 0.018592 | 0.018592 | 0.018592 | 0.0 | 3.49 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15899 | 0.15899 | 0.15899 | 0.0 | 29.83 Other | | 0.009509 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984 Ave neighs/atom = 0.246 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 312.755258955533, Press = 135.875939269051 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 312.03655 -0.15430042 0 161.14093 6.2573364 27529075 33000 315.50464 -0.099402254 0 162.98852 5.42275 32182281 Loop time of 0.387394 on 1 procs for 1000 steps with 4000 atoms Performance: 223.029 ns/day, 0.108 hours/ns, 2581.352 timesteps/s 100.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21055 | 0.21055 | 0.21055 | 0.0 | 54.35 Neigh | 0.05102 | 0.05102 | 0.05102 | 0.0 | 13.17 Comm | 0.0056376 | 0.0056376 | 0.0056376 | 0.0 | 1.46 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.11071 | 0.11071 | 0.11071 | 0.0 | 28.58 Other | | 0.009459 | | | 2.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 782 ave 782 max 782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818 ave 818 max 818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818 Ave neighs/atom = 0.2045 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 312.733798044389, Press = 131.247035280392 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.507 | 6.507 | 6.507 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 315.50464 -0.099402254 0 162.98852 5.42275 32182281 34000 312.39191 -0.057349593 0 161.42157 4.59458 37631410 Loop time of 0.537614 on 1 procs for 1000 steps with 4000 atoms Performance: 160.710 ns/day, 0.149 hours/ns, 1860.070 timesteps/s 65.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25629 | 0.25629 | 0.25629 | 0.0 | 47.67 Neigh | 0.093916 | 0.093916 | 0.093916 | 0.0 | 17.47 Comm | 0.0052261 | 0.0052261 | 0.0052261 | 0.0 | 0.97 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17322 | 0.17322 | 0.17322 | 0.0 | 32.22 Other | | 0.00894 | | | 1.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 719 ave 719 max 719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 758 ave 758 max 758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758 Ave neighs/atom = 0.1895 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 312.758026389486, Press = 126.908210056876 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.698 | 6.698 | 6.698 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 312.39191 -0.057349593 0 161.42157 4.59458 37631410 35000 310.50974 -0.06775096 0 160.43825 3.9082468 43952665 Loop time of 0.829157 on 1 procs for 1000 steps with 4000 atoms Performance: 104.202 ns/day, 0.230 hours/ns, 1206.044 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 | 0.39667 | 0.39667 | 0.39667 | 0.0 | 47.84 Neigh | 0.10249 | 0.10249 | 0.10249 | 0.0 | 12.36 Comm | 0.021606 | 0.021606 | 0.021606 | 0.0 | 2.61 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.25379 | 0.25379 | 0.25379 | 0.0 | 30.61 Other | | 0.05458 | | | 6.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 671 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 591 ave 591 max 591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591 Ave neighs/atom = 0.14775 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 312.708559294564, Press = 122.832615052515 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.977 | 6.977 | 6.977 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 310.50974 -0.06775096 0 160.43825 3.9082468 43952665 36000 312.97347 -0.070435535 0 161.70909 3.3663331 51353511 Loop time of 0.734423 on 1 procs for 1000 steps with 4000 atoms Performance: 117.643 ns/day, 0.204 hours/ns, 1361.613 timesteps/s 49.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33087 | 0.33087 | 0.33087 | 0.0 | 45.05 Neigh | 0.10795 | 0.10795 | 0.10795 | 0.0 | 14.70 Comm | 0.0050414 | 0.0050414 | 0.0050414 | 0.0 | 0.69 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.26883 | 0.26883 | 0.26883 | 0.0 | 36.60 Other | | 0.02171 | | | 2.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 635 ave 635 max 635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 538 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538 Ave neighs/atom = 0.1345 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 312.714158399887, Press = 119.00008223996 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.284 | 7.284 | 7.284 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 312.97347 -0.070435535 0 161.70909 3.3663331 51353511 37000 314.62078 -0.072993826 0 162.55805 2.8932643 60006251 Loop time of 0.545768 on 1 procs for 1000 steps with 4000 atoms Performance: 158.309 ns/day, 0.152 hours/ns, 1832.280 timesteps/s 71.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21884 | 0.21884 | 0.21884 | 0.0 | 40.10 Neigh | 0.088723 | 0.088723 | 0.088723 | 0.0 | 16.26 Comm | 0.005291 | 0.005291 | 0.005291 | 0.0 | 0.97 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20771 | 0.20771 | 0.20771 | 0.0 | 38.06 Other | | 0.02519 | | | 4.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 610 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500 Ave neighs/atom = 0.125 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 312.738132331731, Press = 115.390228891778 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.623 | 7.623 | 7.623 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 314.62078 -0.072993826 0 162.55805 2.8932643 60006251 38000 310.03487 -0.088333094 0 160.1722 2.4406811 70093372 Loop time of 0.452249 on 1 procs for 1000 steps with 4000 atoms Performance: 191.045 ns/day, 0.126 hours/ns, 2211.171 timesteps/s 85.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21359 | 0.21359 | 0.21359 | 0.0 | 47.23 Neigh | 0.087213 | 0.087213 | 0.087213 | 0.0 | 19.28 Comm | 0.0052137 | 0.0052137 | 0.0052137 | 0.0 | 1.15 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.13678 | 0.13678 | 0.13678 | 0.0 | 30.24 Other | | 0.009429 | | | 2.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 572 ave 572 max 572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 413 ave 413 max 413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413 Ave neighs/atom = 0.10325 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 312.753548051139, Press = 111.984824408103 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.092 | 8.092 | 8.092 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 310.03487 -0.088333094 0 160.1722 2.4406811 70093372 39000 314.81352 -0.041195196 0 162.68948 2.1254584 81861830 Loop time of 0.700171 on 1 procs for 1000 steps with 4000 atoms Performance: 123.398 ns/day, 0.194 hours/ns, 1428.223 timesteps/s 61.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32841 | 0.32841 | 0.32841 | 0.0 | 46.90 Neigh | 0.14983 | 0.14983 | 0.14983 | 0.0 | 21.40 Comm | 0.0053353 | 0.0053353 | 0.0053353 | 0.0 | 0.76 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20569 | 0.20569 | 0.20569 | 0.0 | 29.38 Other | | 0.01089 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 395 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395 Ave neighs/atom = 0.09875 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 312.779064925126, Press = 108.767973216104 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.505 | 8.505 | 8.505 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 314.81352 -0.041195196 0 162.68948 2.1254584 81861830 40000 312.02465 -0.033623361 0 161.25545 1.8056396 95555129 Loop time of 0.411895 on 1 procs for 1000 steps with 4000 atoms Performance: 209.762 ns/day, 0.114 hours/ns, 2427.803 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1716 | 0.1716 | 0.1716 | 0.0 | 41.66 Neigh | 0.10972 | 0.10972 | 0.10972 | 0.0 | 26.64 Comm | 0.0050352 | 0.0050352 | 0.0050352 | 0.0 | 1.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.01 Modify | 0.11582 | 0.11582 | 0.11582 | 0.0 | 28.12 Other | | 0.009691 | | | 2.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 480 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 312 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312 Ave neighs/atom = 0.078 Neighbor list builds = 46 Dangerous builds = 0 flag: Temp = 312.760006641798, Press = 105.724826026423 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.072 | 9.072 | 9.072 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 312.02465 -0.033623361 0 161.25545 1.8056396 95555129 41000 312.66156 -0.02337936 0 161.59492 1.5497625 1.1152583e+08 Loop time of 0.696646 on 1 procs for 1000 steps with 4000 atoms Performance: 124.023 ns/day, 0.194 hours/ns, 1435.449 timesteps/s 54.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28761 | 0.28761 | 0.28761 | 0.0 | 41.28 Neigh | 0.15918 | 0.15918 | 0.15918 | 0.0 | 22.85 Comm | 0.016763 | 0.016763 | 0.016763 | 0.0 | 2.41 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.22477 | 0.22477 | 0.22477 | 0.0 | 32.26 Other | | 0.008303 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 465 ave 465 max 465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254 ave 254 max 254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254 Ave neighs/atom = 0.0635 Neighbor list builds = 48 Dangerous builds = 0 flag: Temp = 312.758164673574, Press = 102.842575277295 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.697 | 9.697 | 9.697 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 312.66156 -0.02337936 0 161.59492 1.5497625 1.1152583e+08 42000 311.08783 -0.030765049 0 160.77406 1.3202489 1.3017857e+08 Loop time of 0.828332 on 1 procs for 1000 steps with 4000 atoms Performance: 104.306 ns/day, 0.230 hours/ns, 1207.245 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34671 | 0.34671 | 0.34671 | 0.0 | 41.86 Neigh | 0.25601 | 0.25601 | 0.25601 | 0.0 | 30.91 Comm | 0.021976 | 0.021976 | 0.021976 | 0.0 | 2.65 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19467 | 0.19467 | 0.19467 | 0.0 | 23.50 Other | | 0.00895 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227 ave 227 max 227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227 Ave neighs/atom = 0.05675 Neighbor list builds = 50 Dangerous builds = 0 flag: Temp = 312.780180851521, Press = 100.109316137874 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.53 | 10.53 | 10.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 311.08783 -0.030765049 0 160.77406 1.3202489 1.3017857e+08 43000 316.424 -0.031665068 0 163.53148 1.1498424 1.5188039e+08 Loop time of 0.70873 on 1 procs for 1000 steps with 4000 atoms Performance: 121.908 ns/day, 0.197 hours/ns, 1410.975 timesteps/s 60.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19491 | 0.19491 | 0.19491 | 0.0 | 27.50 Neigh | 0.24638 | 0.24638 | 0.24638 | 0.0 | 34.76 Comm | 0.004612 | 0.004612 | 0.004612 | 0.0 | 0.65 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.23781 | 0.23781 | 0.23781 | 0.0 | 33.55 Other | | 0.02499 | | | 3.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 453 ave 453 max 453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195 ave 195 max 195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195 Ave neighs/atom = 0.04875 Neighbor list builds = 51 Dangerous builds = 0 flag: Temp = 312.791038955059, Press = 97.5140857709039 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.45 | 11.45 | 11.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 316.424 -0.031665068 0 163.53148 1.1498424 1.5188039e+08 44000 317.24263 -0.020020093 0 163.96628 0.98851065 1.771556e+08 Loop time of 0.449757 on 1 procs for 1000 steps with 4000 atoms Performance: 192.104 ns/day, 0.125 hours/ns, 2223.422 timesteps/s 97.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14664 | 0.14664 | 0.14664 | 0.0 | 32.60 Neigh | 0.18125 | 0.18125 | 0.18125 | 0.0 | 40.30 Comm | 0.0043054 | 0.0043054 | 0.0043054 | 0.0 | 0.96 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.10788 | 0.10788 | 0.10788 | 0.0 | 23.99 Other | | 0.009659 | | | 2.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 414 ave 414 max 414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186 ave 186 max 186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186 Ave neighs/atom = 0.0465 Neighbor list builds = 53 Dangerous builds = 0 flag: Temp = 312.792387239348, Press = 95.0470718978544 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.3 | 12.3 | 12.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 317.24263 -0.020020093 0 163.96628 0.98851065 1.771556e+08 45000 310.30505 -0.030088693 0 160.3701 0.82871404 2.0664962e+08 Loop time of 0.633068 on 1 procs for 1000 steps with 4000 atoms Performance: 136.478 ns/day, 0.176 hours/ns, 1579.609 timesteps/s 77.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15308 | 0.15308 | 0.15308 | 0.0 | 24.18 Neigh | 0.29632 | 0.29632 | 0.29632 | 0.0 | 46.81 Comm | 0.0047617 | 0.0047617 | 0.0047617 | 0.0 | 0.75 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1688 | 0.1688 | 0.1688 | 0.0 | 26.66 Other | | 0.01008 | | | 1.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 393 ave 393 max 393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148 ave 148 max 148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148 Ave neighs/atom = 0.037 Neighbor list builds = 56 Dangerous builds = 0 flag: Temp = 312.804617909069, Press = 92.6993853869528 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14 | 14 | 14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 310.30505 -0.030088693 0 160.3701 0.82871404 2.0664962e+08 46000 315.11644 -0.025305577 0 162.86195 0.72167603 2.4100508e+08 Loop time of 0.485172 on 1 procs for 1000 steps with 4000 atoms Performance: 178.081 ns/day, 0.135 hours/ns, 2061.125 timesteps/s 97.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13785 | 0.13785 | 0.13785 | 0.0 | 28.41 Neigh | 0.2301 | 0.2301 | 0.2301 | 0.0 | 47.43 Comm | 0.0041931 | 0.0041931 | 0.0041931 | 0.0 | 0.86 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.10458 | 0.10458 | 0.10458 | 0.0 | 21.56 Other | | 0.008429 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 342 ave 342 max 342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140 ave 140 max 140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140 Ave neighs/atom = 0.035 Neighbor list builds = 58 Dangerous builds = 0 flag: Temp = 312.826667046192, Press = 90.4628243855014 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.83 | 14.83 | 14.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 315.11644 -0.025305577 0 162.86195 0.72167603 2.4100508e+08 47000 310.97378 -0.023205805 0 160.72266 0.61105077 2.8092318e+08 Loop time of 0.678625 on 1 procs for 1000 steps with 4000 atoms Performance: 127.316 ns/day, 0.189 hours/ns, 1473.568 timesteps/s 80.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14807 | 0.14807 | 0.14807 | 0.0 | 21.82 Neigh | 0.36067 | 0.36067 | 0.36067 | 0.0 | 53.15 Comm | 0.0044737 | 0.0044737 | 0.0044737 | 0.0 | 0.66 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15587 | 0.15587 | 0.15587 | 0.0 | 22.97 Other | | 0.009521 | | | 1.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127 ave 127 max 127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127 Ave neighs/atom = 0.03175 Neighbor list builds = 59 Dangerous builds = 0 flag: Temp = 312.814449534033, Press = 88.3298213796337 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.41 | 16.41 | 16.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 310.97378 -0.023205805 0 160.72266 0.61105077 2.8092318e+08 48000 311.65201 -0.01542083 0 161.08103 0.5254809 3.2743661e+08 Loop time of 1.33434 on 1 procs for 1000 steps with 4000 atoms Performance: 64.751 ns/day, 0.371 hours/ns, 749.435 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33284 | 0.33284 | 0.33284 | 0.0 | 24.94 Neigh | 0.675 | 0.675 | 0.675 | 0.0 | 50.59 Comm | 0.0049174 | 0.0049174 | 0.0049174 | 0.0 | 0.37 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.3116 | 0.3116 | 0.3116 | 0.0 | 23.35 Other | | 0.009956 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86 ave 86 max 86 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86 Ave neighs/atom = 0.0215 Neighbor list builds = 62 Dangerous builds = 0 flag: Temp = 312.818299857799, Press = 86.2936334833893 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.42 | 18.42 | 18.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 311.65201 -0.01542083 0 161.08103 0.5254809 3.2743661e+08 49000 314.23076 -0.0073848402 0 162.42205 0.45502611 3.8160918e+08 Loop time of 1.25419 on 1 procs for 1000 steps with 4000 atoms Performance: 68.889 ns/day, 0.348 hours/ns, 797.330 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32654 | 0.32654 | 0.32654 | 0.0 | 26.04 Neigh | 0.65011 | 0.65011 | 0.65011 | 0.0 | 51.84 Comm | 0.0045595 | 0.0045595 | 0.0045595 | 0.0 | 0.36 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.26476 | 0.26476 | 0.26476 | 0.0 | 21.11 Other | | 0.008199 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 309 ave 309 max 309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68 Ave neighs/atom = 0.017 Neighbor list builds = 64 Dangerous builds = 0 flag: Temp = 312.823062247388, Press = 84.3479560349893 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.36 | 20.36 | 20.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 314.23076 -0.0073848402 0 162.42205 0.45502611 3.8160918e+08 50000 314.66883 -0.012206574 0 162.64368 0.39065076 4.4470638e+08 Loop time of 1.43264 on 1 procs for 1000 steps with 4000 atoms Performance: 60.308 ns/day, 0.398 hours/ns, 698.012 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 | 0.29215 | 0.29215 | 0.29215 | 0.0 | 20.39 Neigh | 0.9539 | 0.9539 | 0.9539 | 0.0 | 66.58 Comm | 0.0046208 | 0.0046208 | 0.0046208 | 0.0 | 0.32 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.17282 | 0.17282 | 0.17282 | 0.0 | 12.06 Other | | 0.009109 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 278 ave 278 max 278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57 ave 57 max 57 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57 Ave neighs/atom = 0.01425 Neighbor list builds = 67 Dangerous builds = 0 flag: Temp = 312.830076532034, Press = 82.4870249753975 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.79 | 22.79 | 22.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 314.66883 -0.012206574 0 162.64368 0.39065076 4.4470638e+08 51000 318.52122 -0.0077973178 0 164.63943 0.33951602 5.1818203e+08 Loop time of 1.5652 on 1 procs for 1000 steps with 4000 atoms Performance: 55.201 ns/day, 0.435 hours/ns, 638.895 timesteps/s 47.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28104 | 0.28104 | 0.28104 | 0.0 | 17.96 Neigh | 1.089 | 1.089 | 1.089 | 0.0 | 69.58 Comm | 0.0046811 | 0.0046811 | 0.0046811 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18202 | 0.18202 | 0.18202 | 0.0 | 11.63 Other | | 0.008439 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 0.014 Neighbor list builds = 71 Dangerous builds = 0 flag: Temp = 312.846800420797, Press = 80.7055487057106 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.82 | 25.82 | 25.82 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 318.52122 -0.0077973178 0 164.63943 0.33951602 5.1818203e+08 52000 314.01449 -0.0053433934 0 162.3123 0.28720396 6.0361765e+08 Loop time of 1.85934 on 1 procs for 1000 steps with 4000 atoms Performance: 46.468 ns/day, 0.516 hours/ns, 537.825 timesteps/s 48.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22709 | 0.22709 | 0.22709 | 0.0 | 12.21 Neigh | 1.4124 | 1.4124 | 1.4124 | 0.0 | 75.96 Comm | 0.0049691 | 0.0049691 | 0.0049691 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20544 | 0.20544 | 0.20544 | 0.0 | 11.05 Other | | 0.009369 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 263 ave 263 max 263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48 Ave neighs/atom = 0.012 Neighbor list builds = 73 Dangerous builds = 0 flag: Temp = 312.845330505573, Press = 78.9986174982674 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 29.57 | 29.57 | 29.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 314.01449 -0.0053433934 0 162.3123 0.28720396 6.0361765e+08 53000 311.9508 -0.00052361299 0 161.25038 0.24493637 7.0317198e+08 Loop time of 1.6089 on 1 procs for 1000 steps with 4000 atoms Performance: 53.701 ns/day, 0.447 hours/ns, 621.542 timesteps/s 56.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25505 | 0.25505 | 0.25505 | 0.0 | 15.85 Neigh | 1.1747 | 1.1747 | 1.1747 | 0.0 | 73.01 Comm | 0.0045545 | 0.0045545 | 0.0045545 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16688 | 0.16688 | 0.16688 | 0.0 | 10.37 Other | | 0.007719 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 258 ave 258 max 258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36 Ave neighs/atom = 0.009 Neighbor list builds = 76 Dangerous builds = 0 flag: Temp = 312.861280031541, Press = 77.361764233039 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 32.88 | 32.88 | 32.88 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 311.9508 -0.00052361299 0 161.25038 0.24493637 7.0317198e+08 54000 318.50051 -6.2182174e-05 0 164.63646 0.21484118 8.1879485e+08 Loop time of 1.76923 on 1 procs for 1000 steps with 4000 atoms Performance: 48.835 ns/day, 0.491 hours/ns, 565.217 timesteps/s 62.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21927 | 0.21927 | 0.21927 | 0.0 | 12.39 Neigh | 1.3698 | 1.3698 | 1.3698 | 0.0 | 77.42 Comm | 0.024644 | 0.024644 | 0.024644 | 0.0 | 1.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14696 | 0.14696 | 0.14696 | 0.0 | 8.31 Other | | 0.008545 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 246 ave 246 max 246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39 ave 39 max 39 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39 Ave neighs/atom = 0.00975 Neighbor list builds = 82 Dangerous builds = 0 flag: Temp = 312.865697883606, Press = 75.7908109220711 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 37.41 | 37.41 | 37.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 318.50051 -6.2182174e-05 0 164.63646 0.21484118 8.1879485e+08 55000 309.73348 -0.0095966677 0 160.09515 0.17935373 9.5339544e+08 Loop time of 2.38 on 1 procs for 1000 steps with 4000 atoms Performance: 36.303 ns/day, 0.661 hours/ns, 420.169 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23518 | 0.23518 | 0.23518 | 0.0 | 9.88 Neigh | 1.9171 | 1.9171 | 1.9171 | 0.0 | 80.55 Comm | 0.0047851 | 0.0047851 | 0.0047851 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18713 | 0.18713 | 0.18713 | 0.0 | 7.86 Other | | 0.03575 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37 ave 37 max 37 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37 Ave neighs/atom = 0.00925 Neighbor list builds = 84 Dangerous builds = 0 flag: Temp = 312.866711936386, Press = 74.2819255098063 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 42.41 | 42.41 | 42.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 309.73348 -0.0095966677 0 160.09515 0.17935373 9.5339544e+08 56000 311.04125 -0.0027854529 0 160.77796 0.1547445 1.1097228e+09 Loop time of 2.51638 on 1 procs for 1000 steps with 4000 atoms Performance: 34.335 ns/day, 0.699 hours/ns, 397.396 timesteps/s 52.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29938 | 0.29938 | 0.29938 | 0.0 | 11.90 Neigh | 1.9844 | 1.9844 | 1.9844 | 0.0 | 78.86 Comm | 0.0050883 | 0.0050883 | 0.0050883 | 0.0 | 0.20 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20333 | 0.20333 | 0.20333 | 0.0 | 8.08 Other | | 0.02415 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 205 ave 205 max 205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21 ave 21 max 21 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21 Ave neighs/atom = 0.00525 Neighbor list builds = 90 Dangerous builds = 0 flag: Temp = 312.865884272224, Press = 72.8315551070006 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 48.48 | 48.48 | 48.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 311.04125 -0.0027854529 0 160.77796 0.1547445 1.1097228e+09 57000 313.88867 -0.0034329146 0 162.24918 0.13417283 1.2916162e+09 Loop time of 2.41683 on 1 procs for 1000 steps with 4000 atoms Performance: 35.749 ns/day, 0.671 hours/ns, 413.765 timesteps/s 61.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21466 | 0.21466 | 0.21466 | 0.0 | 8.88 Neigh | 2.0573 | 2.0573 | 2.0573 | 0.0 | 85.12 Comm | 0.0048888 | 0.0048888 | 0.0048888 | 0.0 | 0.20 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.13238 | 0.13238 | 0.13238 | 0.0 | 5.48 Other | | 0.007573 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15 ave 15 max 15 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15 Ave neighs/atom = 0.00375 Neighbor list builds = 92 Dangerous builds = 19 flag: Temp = 312.867383316687, Press = 71.4364081828046 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 55.16 | 55.16 | 55.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 313.88867 -0.0034329146 0 162.24918 0.13417283 1.2916162e+09 58000 313.89786 -0.00028453505 0 162.25707 0.11529071 1.50323e+09 Loop time of 3.32586 on 1 procs for 1000 steps with 4000 atoms Performance: 25.978 ns/day, 0.924 hours/ns, 300.674 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25971 | 0.25971 | 0.25971 | 0.0 | 7.81 Neigh | 2.8429 | 2.8429 | 2.8429 | 0.0 | 85.48 Comm | 0.02177 | 0.02177 | 0.02177 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1627 | 0.1627 | 0.1627 | 0.0 | 4.89 Other | | 0.03874 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 185 ave 185 max 185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14 Ave neighs/atom = 0.0035 Neighbor list builds = 96 Dangerous builds = 59 flag: Temp = 312.868287417541, Press = 70.0934262114818 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 63.21 | 63.21 | 63.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 313.89786 -0.00028453505 0 162.25707 0.11529071 1.50323e+09 59000 317.41846 -0.0031803659 0 164.07402 0.10019113 1.7490976e+09 Loop time of 3.29049 on 1 procs for 1000 steps with 4000 atoms Performance: 26.258 ns/day, 0.914 hours/ns, 303.906 timesteps/s 58.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23975 | 0.23975 | 0.23975 | 0.0 | 7.29 Neigh | 2.8198 | 2.8198 | 2.8198 | 0.0 | 85.70 Comm | 0.041745 | 0.041745 | 0.041745 | 0.0 | 1.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17453 | 0.17453 | 0.17453 | 0.0 | 5.30 Other | | 0.01463 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 169 ave 169 max 169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19 ave 19 max 19 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19 Ave neighs/atom = 0.00475 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.868226825052, Press = 68.7997692579011 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 74.42 | 74.42 | 74.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 317.41846 -0.0031803659 0 164.07402 0.10019113 1.7490976e+09 60000 313.0327 -0.00051299435 0 161.80963 0.084916035 2.0353084e+09 Loop time of 3.52162 on 1 procs for 1000 steps with 4000 atoms Performance: 24.534 ns/day, 0.978 hours/ns, 283.960 timesteps/s 63.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23044 | 0.23044 | 0.23044 | 0.0 | 6.54 Neigh | 2.9687 | 2.9687 | 2.9687 | 0.0 | 84.30 Comm | 0.043759 | 0.043759 | 0.043759 | 0.0 | 1.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27149 | 0.27149 | 0.27149 | 0.0 | 7.71 Other | | 0.007153 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 172 ave 172 max 172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9 Ave neighs/atom = 0.00225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.873601490471, Press = 67.5527987035834 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 83.49 | 83.49 | 83.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 313.0327 -0.00051299435 0 161.80963 0.084916035 2.0353084e+09 61000 310.81634 -0.0017314119 0 160.66275 0.072527978 2.3660241e+09 Loop time of 4.09187 on 1 procs for 1000 steps with 4000 atoms Performance: 21.115 ns/day, 1.137 hours/ns, 244.387 timesteps/s 57.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22579 | 0.22579 | 0.22579 | 0.0 | 5.52 Neigh | 3.6139 | 3.6139 | 3.6139 | 0.0 | 88.32 Comm | 0.046065 | 0.046065 | 0.046065 | 0.0 | 1.13 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16804 | 0.16804 | 0.16804 | 0.0 | 4.11 Other | | 0.0381 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 180 ave 180 max 180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8 Ave neighs/atom = 0.002 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.842201037381, Press = 66.3500451259016 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 98.06 | 98.06 | 98.06 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 310.81634 -0.0017314119 0 160.66275 0.072527978 2.3660241e+09 62000 313.1473 -0.0054697448 0 161.86392 0.062815836 2.7522069e+09 Loop time of 4.2355 on 1 procs for 1000 steps with 4000 atoms Performance: 20.399 ns/day, 1.177 hours/ns, 236.100 timesteps/s 62.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23778 | 0.23778 | 0.23778 | 0.0 | 5.61 Neigh | 3.7925 | 3.7925 | 3.7925 | 0.0 | 89.54 Comm | 0.070061 | 0.070061 | 0.070061 | 0.0 | 1.65 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12795 | 0.12795 | 0.12795 | 0.0 | 3.02 Other | | 0.007228 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8 Ave neighs/atom = 0.002 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.844741686146, Press = 65.1892349147421 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 112.2 | 112.2 | 112.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 313.1473 -0.0054697448 0 161.86392 0.062815836 2.7522069e+09 63000 315.95484 -0.0013400206 0 163.31929 0.054501798 3.2006494e+09 Loop time of 5.28481 on 1 procs for 1000 steps with 4000 atoms Performance: 16.349 ns/day, 1.468 hours/ns, 189.222 timesteps/s 57.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21916 | 0.21916 | 0.21916 | 0.0 | 4.15 Neigh | 4.7868 | 4.7868 | 4.7868 | 0.0 | 90.58 Comm | 0.10171 | 0.10171 | 0.10171 | 0.0 | 1.92 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.16989 | 0.16989 | 0.16989 | 0.0 | 3.21 Other | | 0.007214 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 145 ave 145 max 145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9 Ave neighs/atom = 0.00225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.841792896738, Press = 64.0682189462167 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 127.7 | 127.7 | 127.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 315.95484 -0.0013400206 0 163.31929 0.054501798 3.2006494e+09 64000 316.35427 -0.00057614715 0 163.52653 0.046918415 3.7227202e+09 Loop time of 4.77989 on 1 procs for 1000 steps with 4000 atoms Performance: 18.076 ns/day, 1.328 hours/ns, 209.210 timesteps/s 64.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25279 | 0.25279 | 0.25279 | 0.0 | 5.29 Neigh | 4.2928 | 4.2928 | 4.2928 | 0.0 | 89.81 Comm | 0.079959 | 0.079959 | 0.079959 | 0.0 | 1.67 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14781 | 0.14781 | 0.14781 | 0.0 | 3.09 Other | | 0.006552 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.855420263454, Press = 62.985003637648 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 149.7 | 149.7 | 149.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 316.35427 -0.00057614715 0 163.52653 0.046918415 3.7227202e+09 65000 306.60445 -0.0023336395 0 158.48497 0.039134307 4.3255104e+09 Loop time of 5.34407 on 1 procs for 1000 steps with 4000 atoms Performance: 16.167 ns/day, 1.484 hours/ns, 187.123 timesteps/s 68.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25996 | 0.25996 | 0.25996 | 0.0 | 4.86 Neigh | 4.7412 | 4.7412 | 4.7412 | 0.0 | 88.72 Comm | 0.17935 | 0.17935 | 0.17935 | 0.0 | 3.36 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14404 | 0.14404 | 0.14404 | 0.0 | 2.70 Other | | 0.01954 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 130 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8 Ave neighs/atom = 0.002 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.825310413098, Press = 61.9377127496391 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 172.8 | 172.8 | 172.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 306.60445 -0.0023336395 0 158.48497 0.039134307 4.3255104e+09 66000 312.76931 -0.00051308033 0 161.67348 0.034354164 5.0266129e+09 Loop time of 7.90564 on 1 procs for 1000 steps with 4000 atoms Performance: 10.929 ns/day, 2.196 hours/ns, 126.492 timesteps/s 52.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28687 | 0.28687 | 0.28687 | 0.0 | 3.63 Neigh | 7.1574 | 7.1574 | 7.1574 | 0.0 | 90.54 Comm | 0.22159 | 0.22159 | 0.22159 | 0.0 | 2.80 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23251 | 0.23251 | 0.23251 | 0.0 | 2.94 Other | | 0.007221 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 117 ave 117 max 117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.810032639149, Press = 60.9246069846881 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 198.2 | 198.2 | 198.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 312.76931 -0.00051308033 0 161.67348 0.034354164 5.0266129e+09 67000 312.86076 -0.00014902161 0 161.72112 0.029558547 5.8438825e+09 Loop time of 8.77253 on 1 procs for 1000 steps with 4000 atoms Performance: 9.849 ns/day, 2.437 hours/ns, 113.992 timesteps/s 56.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17732 | 0.17732 | 0.17732 | 0.0 | 2.02 Neigh | 8.3365 | 8.3365 | 8.3365 | 0.0 | 95.03 Comm | 0.12115 | 0.12115 | 0.12115 | 0.0 | 1.38 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13014 | 0.13014 | 0.13014 | 0.0 | 1.48 Other | | 0.007351 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 117 ave 117 max 117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.817926860485, Press = 59.9440486308748 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 229.6 | 229.6 | 229.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 312.86076 -0.00014902161 0 161.72112 0.029558547 5.8438825e+09 68000 311.92356 -0.0019155136 0 161.2349 0.025362158 6.7902158e+09 Loop time of 9.67993 on 1 procs for 1000 steps with 4000 atoms Performance: 8.926 ns/day, 2.689 hours/ns, 103.307 timesteps/s 57.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24335 | 0.24335 | 0.24335 | 0.0 | 2.51 Neigh | 9.1212 | 9.1212 | 9.1212 | 0.0 | 94.23 Comm | 0.14046 | 0.14046 | 0.14046 | 0.0 | 1.45 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1673 | 0.1673 | 0.1673 | 0.0 | 1.73 Other | | 0.00758 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5 Ave neighs/atom = 0.00125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.802782117011, Press = 58.9944971791979 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 262.2 | 262.2 | 262.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 311.92356 -0.0019155136 0 161.2349 0.025362158 6.7902158e+09 69000 314.90254 -0.00054633246 0 162.77614 0.022039024 7.8888517e+09 Loop time of 11.7054 on 1 procs for 1000 steps with 4000 atoms Performance: 7.381 ns/day, 3.251 hours/ns, 85.431 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 | 0.28786 | 0.28786 | 0.28786 | 0.0 | 2.46 Neigh | 11.012 | 11.012 | 11.012 | 0.0 | 94.07 Comm | 0.22327 | 0.22327 | 0.22327 | 0.0 | 1.91 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1755 | 0.1755 | 0.1755 | 0.0 | 1.50 Other | | 0.006944 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 117 ave 117 max 117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7 ave 7 max 7 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7 Ave neighs/atom = 0.00175 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.792133326518, Press = 58.0745137590443 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 304.1 | 304.1 | 304.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 314.90254 -0.00054633246 0 162.77614 0.022039024 7.8888517e+09 70000 313.23215 -5.8809446e-05 0 161.91318 0.018863072 9.1682897e+09 Loop time of 12.3025 on 1 procs for 1000 steps with 4000 atoms Performance: 7.023 ns/day, 3.417 hours/ns, 81.284 timesteps/s 58.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21955 | 0.21955 | 0.21955 | 0.0 | 1.78 Neigh | 11.72 | 11.72 | 11.72 | 0.0 | 95.27 Comm | 0.17827 | 0.17827 | 0.17827 | 0.0 | 1.45 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17668 | 0.17668 | 0.17668 | 0.0 | 1.44 Other | | 0.007597 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.802918834086, Press = 57.1827449348095 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 352.6 | 352.6 | 352.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 313.23215 -5.8809446e-05 0 161.91318 0.018863072 9.1682897e+09 71000 305.9759 0 0 158.16241 0.015864901 1.0648416e+10 Loop time of 14.1468 on 1 procs for 1000 steps with 4000 atoms Performance: 6.107 ns/day, 3.930 hours/ns, 70.688 timesteps/s 56.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28234 | 0.28234 | 0.28234 | 0.0 | 2.00 Neigh | 13.52 | 13.52 | 13.52 | 0.0 | 95.57 Comm | 0.20321 | 0.20321 | 0.20321 | 0.0 | 1.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1342 | 0.1342 | 0.1342 | 0.0 | 0.95 Other | | 0.007159 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 107 ave 107 max 107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.787871052508, Press = 56.3179141886007 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 411.3 | 411.3 | 411.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 305.9759 0 0 158.16241 0.015864901 1.0648416e+10 72000 313.38846 -0.00082187227 0 161.99322 0.013992526 1.2365614e+10 Loop time of 16.7324 on 1 procs for 1000 steps with 4000 atoms Performance: 5.164 ns/day, 4.648 hours/ns, 59.764 timesteps/s 54.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21795 | 0.21795 | 0.21795 | 0.0 | 1.30 Neigh | 15.863 | 15.863 | 15.863 | 0.0 | 94.80 Comm | 0.44828 | 0.44828 | 0.44828 | 0.0 | 2.68 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.19675 | 0.19675 | 0.19675 | 0.0 | 1.18 Other | | 0.006808 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 93 ave 93 max 93 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.779112687927, Press = 55.4788250165781 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 467.7 | 467.7 | 467.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 313.38846 -0.00082187227 0 161.99322 0.013992526 1.2365614e+10 73000 315.52791 0 0 163.09995 0.012127945 1.4364341e+10 Loop time of 26.8016 on 1 procs for 1000 steps with 4000 atoms Performance: 3.224 ns/day, 7.445 hours/ns, 37.311 timesteps/s 44.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39583 | 0.39583 | 0.39583 | 0.0 | 1.48 Neigh | 25.557 | 25.557 | 25.557 | 0.0 | 95.36 Comm | 0.63263 | 0.63263 | 0.63263 | 0.0 | 2.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20723 | 0.20723 | 0.20723 | 0.0 | 0.77 Other | | 0.008435 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 81 ave 81 max 81 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.783525300784, Press = 54.6643485423506 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 550.7 | 550.7 | 550.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 315.52791 0 0 163.09995 0.012127945 1.4364341e+10 74000 310.28 -0.00031915873 0 160.38693 0.010265336 1.6688335e+10 Loop time of 22.8162 on 1 procs for 1000 steps with 4000 atoms Performance: 3.787 ns/day, 6.338 hours/ns, 43.828 timesteps/s 56.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22046 | 0.22046 | 0.22046 | 0.0 | 0.97 Neigh | 21.599 | 21.599 | 21.599 | 0.0 | 94.66 Comm | 0.78335 | 0.78335 | 0.78335 | 0.0 | 3.43 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.20608 | 0.20608 | 0.20608 | 0.0 | 0.90 Other | | 0.007664 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 71 ave 71 max 71 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.797513855623, Press = 53.8734201205947 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 636.2 | 636.2 | 636.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 310.28 -0.00031915873 0 160.38693 0.010265336 1.6688335e+10 75000 304.822 0 0 157.56594 0.0086881296 1.9371139e+10 Loop time of 26.1707 on 1 procs for 1000 steps with 4000 atoms Performance: 3.301 ns/day, 7.270 hours/ns, 38.211 timesteps/s 55.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24782 | 0.24782 | 0.24782 | 0.0 | 0.95 Neigh | 24.838 | 24.838 | 24.838 | 0.0 | 94.91 Comm | 0.8971 | 0.8971 | 0.8971 | 0.0 | 3.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17976 | 0.17976 | 0.17976 | 0.0 | 0.69 Other | | 0.007579 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 70 ave 70 max 70 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 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.776504817119, Press = 53.1050341659472 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 734 | 734 | 734 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 304.822 0 0 157.56594 0.0086881296 1.9371139e+10 76000 311.7356 0 0 161.13966 0.0076551464 2.2483713e+10 Loop time of 36.7522 on 1 procs for 1000 steps with 4000 atoms Performance: 2.351 ns/day, 10.209 hours/ns, 27.209 timesteps/s 46.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27014 | 0.27014 | 0.27014 | 0.0 | 0.74 Neigh | 35.457 | 35.457 | 35.457 | 0.0 | 96.48 Comm | 0.76158 | 0.76158 | 0.76158 | 0.0 | 2.07 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.25523 | 0.25523 | 0.25523 | 0.0 | 0.69 Other | | 0.007919 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 69 ave 69 max 69 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.765104312599, Press = 52.3582440620862 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 849.8 | 849.8 | 849.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 311.7356 0 0 161.13966 0.0076551464 2.2483713e+10 77000 314.88876 -0.00013705106 0 162.76943 0.0066623701 2.6095281e+10 Loop time of 29.1786 on 1 procs for 1000 steps with 4000 atoms Performance: 2.961 ns/day, 8.105 hours/ns, 34.272 timesteps/s 60.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13549 | 0.13549 | 0.13549 | 0.0 | 0.46 Neigh | 28.426 | 28.426 | 28.426 | 0.0 | 97.42 Comm | 0.43797 | 0.43797 | 0.43797 | 0.0 | 1.50 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1724 | 0.1724 | 0.1724 | 0.0 | 0.59 Other | | 0.006935 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 63 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.754202679475, Press = 51.6321535130268 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 986.4 | 986.4 | 986.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 314.88876 -0.00013705106 0 162.76943 0.0066623701 2.6095281e+10 78000 314.17407 0 0 162.40013 0.0057269712 3.0288689e+10 Loop time of 34.8048 on 1 procs for 1000 steps with 4000 atoms Performance: 2.482 ns/day, 9.668 hours/ns, 28.732 timesteps/s 57.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16249 | 0.16249 | 0.16249 | 0.0 | 0.47 Neigh | 33.582 | 33.582 | 33.582 | 0.0 | 96.49 Comm | 0.8566 | 0.8566 | 0.8566 | 0.0 | 2.46 Output | 0.017026 | 0.017026 | 0.017026 | 0.0 | 0.05 Modify | 0.17895 | 0.17895 | 0.17895 | 0.0 | 0.51 Other | | 0.00759 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 62 ave 62 max 62 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.746313994639, Press = 50.9259152174231 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1142 | 1142 | 1142 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 314.17407 0 0 162.40013 0.0057269712 3.0288689e+10 79000 318.38419 -9.2023883e-05 0 164.5763 0.0049991902 3.5162967e+10 Loop time of 36.5265 on 1 procs for 1000 steps with 4000 atoms Performance: 2.365 ns/day, 10.146 hours/ns, 27.377 timesteps/s 60.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18177 | 0.18177 | 0.18177 | 0.0 | 0.50 Neigh | 35.647 | 35.647 | 35.647 | 0.0 | 97.59 Comm | 0.56076 | 0.56076 | 0.56076 | 0.0 | 1.54 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1307 | 0.1307 | 0.1307 | 0.0 | 0.36 Other | | 0.006737 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 61 ave 61 max 61 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.755284533033, Press = 50.2387274971468 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1325 | 1325 | 1325 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 318.38419 -9.2023883e-05 0 164.5763 0.0049991902 3.5162967e+10 80000 314.63421 -0.00025713221 0 162.63773 0.0042568277 4.08087e+10 Loop time of 38.299 on 1 procs for 1000 steps with 4000 atoms Performance: 2.256 ns/day, 10.639 hours/ns, 26.110 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 | 0.18733 | 0.18733 | 0.18733 | 0.0 | 0.49 Neigh | 36.942 | 36.942 | 36.942 | 0.0 | 96.46 Comm | 0.69792 | 0.69792 | 0.69792 | 0.0 | 1.82 Output | 0.004719 | 0.004719 | 0.004719 | 0.0 | 0.01 Modify | 0.40392 | 0.40392 | 0.40392 | 0.0 | 1.05 Other | | 0.06299 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.751307229427, Press = 49.5698304071397 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1532 | 1532 | 1532 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 314.63421 -0.00025713221 0 162.63773 0.0042568277 4.08087e+10 81000 308.56037 0 0 159.49835 0.0035988617 4.7338023e+10 Loop time of 47.6041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.815 ns/day, 13.223 hours/ns, 21.007 timesteps/s 60.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16053 | 0.16053 | 0.16053 | 0.0 | 0.34 Neigh | 46.161 | 46.161 | 46.161 | 0.0 | 96.97 Comm | 1.137 | 1.137 | 1.137 | 0.0 | 2.39 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12771 | 0.12771 | 0.12771 | 0.0 | 0.27 Other | | 0.01822 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 54 ave 54 max 54 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 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.734743747019, Press = 48.9185043173675 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1774 | 1774 | 1774 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 308.56037 0 0 159.49835 0.0035988617 4.7338023e+10 82000 312.99903 0 0 161.79274 0.0031464458 5.4923458e+10 Loop time of 50.8251 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.118 hours/ns, 19.675 timesteps/s 64.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18402 | 0.18402 | 0.18402 | 0.0 | 0.36 Neigh | 49.215 | 49.215 | 49.215 | 0.0 | 96.83 Comm | 1.2583 | 1.2583 | 1.2583 | 0.0 | 2.48 Output | 0.001826 | 0.001826 | 0.001826 | 0.0 | 0.00 Modify | 0.15847 | 0.15847 | 0.15847 | 0.0 | 0.31 Other | | 0.00715 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 55 ave 55 max 55 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 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.733765850577, Press = 48.2840670042135 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2047 | 2047 | 2047 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 312.99903 0 0 161.79274 0.0031464458 5.4923458e+10 83000 316.34833 0 0 163.52404 0.0027404984 6.3733996e+10 Loop time of 50.9622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.695 ns/day, 14.156 hours/ns, 19.622 timesteps/s 71.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17922 | 0.17922 | 0.17922 | 0.0 | 0.35 Neigh | 49.607 | 49.607 | 49.607 | 0.0 | 97.34 Comm | 0.97054 | 0.97054 | 0.97054 | 0.0 | 1.90 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18387 | 0.18387 | 0.18387 | 0.0 | 0.36 Other | | 0.02117 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 48 ave 48 max 48 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 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.739801982651, Press = 47.6658705561128 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2381 | 2381 | 2381 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 316.34833 0 0 163.52404 0.0027404984 6.3733996e+10 84000 317.45117 0 0 164.0941 0.0023704225 7.3941167e+10 Loop time of 60.9835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.417 ns/day, 16.940 hours/ns, 16.398 timesteps/s 68.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15112 | 0.15112 | 0.15112 | 0.0 | 0.25 Neigh | 59.169 | 59.169 | 59.169 | 0.0 | 97.02 Comm | 1.5189 | 1.5189 | 1.5189 | 0.0 | 2.49 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13943 | 0.13943 | 0.13943 | 0.0 | 0.23 Other | | 0.005517 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 43 ave 43 max 43 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 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.740061680912, Press = 47.0632997106332 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2758 | 2758 | 2758 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 317.45117 0 0 164.0941 0.0023704225 7.3941167e+10 85000 303.57633 0 0 156.92204 0.0019545165 8.5755841e+10 Loop time of 66.727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.295 ns/day, 18.535 hours/ns, 14.986 timesteps/s 69.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17543 | 0.17543 | 0.17543 | 0.0 | 0.26 Neigh | 64.933 | 64.933 | 64.933 | 0.0 | 97.31 Comm | 1.4042 | 1.4042 | 1.4042 | 0.0 | 2.10 Output | 0.019749 | 0.019749 | 0.019749 | 0.0 | 0.03 Modify | 0.16948 | 0.16948 | 0.16948 | 0.0 | 0.25 Other | | 0.02474 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 51 ave 51 max 51 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.729453018805, Press = 46.4757699234284 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3194 | 3194 | 3194 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 303.57633 0 0 156.92204 0.0019545165 8.5755841e+10 86000 313.92527 0 0 162.27152 0.0017429018 9.9446271e+10 Loop time of 77.9324 on 1 procs for 1000 steps with 4000 atoms Performance: 1.109 ns/day, 21.648 hours/ns, 12.832 timesteps/s 72.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17195 | 0.17195 | 0.17195 | 0.0 | 0.22 Neigh | 76.18 | 76.18 | 76.18 | 0.0 | 97.75 Comm | 1.4658 | 1.4658 | 1.4658 | 0.0 | 1.88 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1092 | 0.1092 | 0.1092 | 0.0 | 0.14 Other | | 0.005406 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 47 ave 47 max 47 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 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.727718341058, Press = 45.9027255336842 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3695 | 3695 | 3695 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 313.92527 0 0 162.27152 0.0017429018 9.9446271e+10 87000 314.43642 0