LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -17801.046 0 -17639.176 3964.1945 43614.244 1000 318.18455 -17626.098 0 -17461.625 852.01364 44304.098 Loop time of 20.2566 on 1 procs for 1000 steps with 4000 atoms Performance: 4.265 ns/day, 5.627 hours/ns, 49.367 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 | 19.92 | 19.92 | 19.92 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037277 | 0.037277 | 0.037277 | 0.0 | 0.18 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.28047 | 0.28047 | 0.28047 | 0.0 | 1.38 Other | | 0.01853 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431324 ave 431324 max 431324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431324 Ave neighs/atom = 107.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 318.18455 -17626.098 0 -17461.625 852.01364 44304.098 2000 314.87499 -17639.002 0 -17476.24 -799.17193 44299.104 Loop time of 20.2665 on 1 procs for 1000 steps with 4000 atoms Performance: 4.263 ns/day, 5.630 hours/ns, 49.343 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 | 19.867 | 19.867 | 19.867 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057783 | 0.057783 | 0.057783 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.30725 | 0.30725 | 0.30725 | 0.0 | 1.52 Other | | 0.03395 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418675 ave 418675 max 418675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418675 Ave neighs/atom = 104.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 314.87499 -17639.002 0 -17476.24 -799.17193 44299.104 3000 321.13529 -17635.483 0 -17469.484 -495.96741 44306.287 Loop time of 20.392 on 1 procs for 1000 steps with 4000 atoms Performance: 4.237 ns/day, 5.664 hours/ns, 49.039 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 | 20.032 | 20.032 | 20.032 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068041 | 0.068041 | 0.068041 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23702 | 0.23702 | 0.23702 | 0.0 | 1.16 Other | | 0.05473 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 419966 ave 419966 max 419966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419966 Ave neighs/atom = 104.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 321.13529 -17635.483 0 -17469.484 -495.96741 44306.287 4000 312.52952 -17633.993 0 -17472.443 966.25068 44271.464 Loop time of 19.8437 on 1 procs for 1000 steps with 4000 atoms Performance: 4.354 ns/day, 5.512 hours/ns, 50.394 timesteps/s 51.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.5 | 19.5 | 19.5 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085226 | 0.085226 | 0.085226 | 0.0 | 0.43 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.2361 | 0.2361 | 0.2361 | 0.0 | 1.19 Other | | 0.02284 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 420201 ave 420201 max 420201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420201 Ave neighs/atom = 105.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 312.52952 -17633.993 0 -17472.443 966.25068 44271.464 5000 312.329 -17633.795 0 -17472.349 -268.67634 44302.978 Loop time of 15.2991 on 1 procs for 1000 steps with 4000 atoms Performance: 5.647 ns/day, 4.250 hours/ns, 65.364 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.087 | 15.087 | 15.087 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036688 | 0.036688 | 0.036688 | 0.0 | 0.24 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1584 | 0.1584 | 0.1584 | 0.0 | 1.04 Other | | 0.01713 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 419816 ave 419816 max 419816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419816 Ave neighs/atom = 104.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.445099303204, Press = -404.165665351862 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 312.329 -17633.795 0 -17472.349 -268.67634 44302.978 6000 305.22856 -17629.21 0 -17492.417 2103.4271 44202.677 Loop time of 20.9997 on 1 procs for 1000 steps with 4000 atoms Performance: 4.114 ns/day, 5.833 hours/ns, 47.620 timesteps/s 53.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.61 | 20.61 | 20.61 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056317 | 0.056317 | 0.056317 | 0.0 | 0.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30184 | 0.30184 | 0.30184 | 0.0 | 1.44 Other | | 0.0313 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 421708 ave 421708 max 421708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421708 Ave neighs/atom = 105.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.651275813394, Press = 51.6998641444919 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 292.43829 -17643.582 0 -17492.417 2103.4271 44202.677 7000 292.00875 -17646.152 0 -17495.209 2001.7452 44196.144 Loop time of 14.9126 on 1 procs for 1000 steps with 4000 atoms Performance: 5.794 ns/day, 4.142 hours/ns, 67.057 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 | 14.647 | 14.647 | 14.647 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0355 | 0.0355 | 0.0355 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19879 | 0.19879 | 0.19879 | 0.0 | 1.33 Other | | 0.03119 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 421532 ave 421532 max 421532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421532 Ave neighs/atom = 105.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.201052610063, Press = 20.9148713870161 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 292.00875 -17646.152 0 -17495.209 2001.7452 44196.144 8000 296.03068 -17646.541 0 -17493.519 874.52551 44224.007 Loop time of 13.9244 on 1 procs for 1000 steps with 4000 atoms Performance: 6.205 ns/day, 3.868 hours/ns, 71.816 timesteps/s 73.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.693 | 13.693 | 13.693 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042458 | 0.042458 | 0.042458 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.17066 | 0.17066 | 0.17066 | 0.0 | 1.23 Other | | 0.01802 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 421798 ave 421798 max 421798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421798 Ave neighs/atom = 105.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800093196708, Press = 9.91129675391294 Setting upg up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 312.65171 -17631.956 0 -17470.343 1756.155 44258.974 9000 314.37772 -17634.102 0 -17471.596 2886.834 44224.233 Loop time of 14.1258 on 1 procs for 1000 steps with 4000 atoms Performance: 6.116 ns/day, 3.924 hours/ns, 70.793 timesteps/s 75.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.868 | 13.868 | 13.868 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049897 | 0.049897 | 0.049897 | 0.0 | 0.35 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.18895 | 0.18895 | 0.18895 | 0.0 | 1.34 Other | | 0.01856 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 420314 ave 420314 max 420314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420314 Ave neighs/atom = 105.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.071778937709, Press = -9.57734487591214 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 314.37772 -17634.102 0 -17471.596 2886.834 44224.233 10000 315.30383 -17635.726 0 -17472.742 -647.74245 44306.84 Loop time of 14.0517 on 1 procs for 1000 steps with 4000 atoms Performance: 6.149 ns/day, 3.903 hours/ns, 71.166 timesteps/s 71.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.839 | 13.839 | 13.839 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047645 | 0.047645 | 0.047645 | 0.0 | 0.34 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.14677 | 0.14677 | 0.14677 | 0.0 | 1.04 Other | | 0.0181 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 420580 ave 420580 max 420580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420580 Ave neighs/atom = 105.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.205170919048, Press = -8.92098700051974 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 315.30383 -17635.726 0 -17472.742 -647.74245 44306.84 11000 311.08167 -17634.344 0 -17473.542 -815.84331 44313.74 Loop time of 15.4512 on 1 procs for 1000 steps with 4000 atoms Performance: 5.592 ns/day, 4.292 hours/ns, 64.720 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.255 | 15.255 | 15.255 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033591 | 0.033591 | 0.033591 | 0.0 | 0.22 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1322 | 0.1322 | 0.1322 | 0.0 | 0.86 Other | | 0.03061 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Hiam: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423092 ave 423092 max 423092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423092 Ave neighs/atom = 105.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.592871702016, Press = 11.3706217968746 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 280.35874 -17654.931 0 -17510.01 -1757.4296 44255.094 12000 271.66843 -17655.916 0 -17515.487 -2879.5415 44276.746 Loop time of 13.571 on 1 procs for 1000 steps with 4000 atoms Performance: 6.366 ns/day, 3.770 hours/ns, 73.686 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 | 13.38 | 13.38 | 13.38 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037195 | 0.037195 | 0.037195 | 0.0 | 0.27 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.1352 | 0.1352 | 0.1352 | 0.0 | 1.00 Other | | 0.01847 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 421443 ave 421443 max 421443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421443 Ave neighs/atom = 105.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.569256828445, Press = 2.5469930892796 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 271.66843 -17655.916 0 -17515.487 -2879.5415 44276.746 13000 272.93083 -17656.392 0 -17515.311 -82.500071 44206.425 Loop time of 13.1322 on 1 procs for 1000 steps with 4000 atoms Performance: 6.579 ns/day, 3.648 hours/ns, 76.149 timesteps/s 81.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.909 | 12.909 | 12.909 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061045 | 0.061045 | 0.061045 | 0.0 | 0.46 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14273 | 0.14273 | 0.14273 | 0.0 | 1.09 Other | | 0.0193 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 421710 ave 421710 max 421710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421710 Ave neighs/atom = 105.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.688802160623, Press = -0.517708056170057 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 272.93083 -17656.392 0 -17515.311 -82.500071 44206.425 14000 273.05551 -17652.832 0 -17511.686 1451.414 44180.452 Loop time of 12.131 on 1 procs for 1000 steps with 4000 atoms Performance: 7.122 ns/day, 3.370 hours/ns, 82.433 timesteps/s 84.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.899 | 11.899 | 11.899 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034563 | 0.034563 | 0.034563 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13355 | 0.13355 | 0.13355 | 0.0 | 1.18 Other | | 0.03027 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418482 ave 418482 max 418482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418482 Ave neighs/atom = 104.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.814715976122, Press = -2.60472290996248 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 334.582 -17622.332 0 -17449.382 557.46868 44330.243 15000 337.71551 -17622.733 0 -17448.164 -3004.7897 44419.601 Loop time of 11.0145 on 1 procs for 1000 steps with 4000 atoms Performance: 7.844 ns/day, 3.060 hours/ns, 90.790 timesteps/s 85.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.795 | 10.795 | 10.795 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030835 | 0.030835 | 0.030835 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17147 | 0.17147 | 0.17147 | 0.0 | 1.56 Other | | 0.01764 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418684 ave 418684 max 418684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418684 Ave neighs/atom = 104.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.673353268803, Press = 7.42848674994353 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 337.71551 -17622.733 0 -17448.164 -3004.7897 44419.601 16000 331.22043 -17624.227 0 -17453.015 1284.3994 44304.524 Loop time of 10.0987 on 1 procs for 1000 steps with 4000 atoms Performance: 8.556 ns/day, 2.805 hours/ns, 99.023 timesteps/s 95.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9336 | 9.9336 | 9.9336 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031355 | 0.031355 | 0.031355 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11549 | 0.11549 | 0.11549 | 0.0 | 1.14 Other | | 0.01823 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417415 ave 417415 max 417415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417415 Ave neighs/atom = 104.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.493942541407, Press = 5.99854216657176 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 331.22043 -17624.227 0 -17453.015 1284.3994 44304.524 17000 337.04571 -17621.924 0 -17447.702 -223.80405 44352.934 Loop time of 11.0173 on 1 procs for 1000 steps with 4000 atoms Performance: 7.842 ns/day, 3.060 hours/ns, 90.766 timesteps/s 97.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.831 | 10.831 | 10.831 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034699 | 0.034699 | 0.034699 | 0.0 | 0.31 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13204 | 0.13204 | 0.13204 | 0.0 | 1.20 Other | | 0.01931 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 419030 ave 419030 max 419030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419030 Ave neighs/atom = 104.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.356949082454, Press = 3.05306836830725 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 337.04571 -17621.924 0 -17447.702 -223.80405 44352.934 18000 324.78218 -17623.249 0 -17455.366 77.155984 44336.1 Loop time of 11.3894 on 1 procs for 1000 steps with 4000 atoms Performance: 7.586 ns/day, 3.164 hours/ns, 87.801 timesteps/s 95.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.197 | 11.197 | 11.197 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035646 | 0.035646 | 0.035646 | 0.0 | 0.31 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.13666 | 0.13666 | 0.13666 | 0.0 | 1.20 Other | | 0.01983 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418308 ave 418308 max 418308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418308 Ave neighs/atom = 104.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.252710688921, Press = 2.25016979813121 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 324.78218 -17623.249 0 -17455.366 77.155984 44336.1 19000 333.87704 -17621.191 0 -17448.606 298.29805 44340.872 Loop time of 10.9415 on 1 procs for 1000 steps with 4000 atoms Performance: 7.897 ns/day, 3.039 hours/ns, 91.395 timesteps/s 96.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.754 | 10.754 | 10.754 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03429 | 0.03429 | 0.03429 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13372 | 0.13372 | 0.13372 | 0.0 | 1.22 Other | | 0.01938 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418405 ave 418405 max 418405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418405 Ave neighs/atom = 104.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.257070946378, Press = 5.26388945730083 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 333.87704 -17621.191 0 -17448.606 298.29805 44340.872 20000 329.45921 -17624.242 0 -17453.941 1120.5488 44306.75 Loop time of 10.1091 on 1 procs for 1000 steps with 4000 atoms Performance: 8.547 ns/day, 2.808 hours/ns, 98.921 timesteps/s 95.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.935 | 9.935 | 9.935 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033329 | 0.033329 | 0.033329 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12245 | 0.12245 | 0.12245 | 0.0 | 1.21 Other | | 0.01829 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418407 ave 418407 max 418407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418407 Ave neighs/atom = 104.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.215866451587, Press = -1.05131828865592 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 329.45921 -17624.242 0 -17453.941 1120.5488 44306.75 21000 340.40678 -17622.129 0 -17446.169 -2211.0052 44402.773 Loop time of 10.4558 on 1 procs for 1000 steps with 4000 atoms Performance: 8.263 ns/day, 2.904 hours/ns, 95.641 timesteps/s 97.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.279 | 10.279 | 10.279 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032991 | 0.032991 | 0.032991 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12505 | 0.12505 | 0.12505 | 0.0 | 1.20 Other | | 0.01875 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418474 ave 418474 max 418474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418474 Ave neighs/atom = 104.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.21522238887, Press = 3.27237766467917 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 340.40678 -17622.129 0 -17446.169 -2211.0052 44402.773 22000 336.37401 -17627.103 0 -17453.227 1137.0787 44299.717 Loop time of 12.5436 on 1 procs for 1000 steps with 4000 atoms Performance: 6.888 ns/day, 3.484 hours/ns, 79.722 timesteps/s 80.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.368 | 12.368 | 12.368 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032464 | 0.032464 | 0.032464 | 0.0 | 0.26 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12433 | 0.12433 | 0.12433 | 0.0 | 0.99 Other | | 0.01859 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417887 ave 417887 max 417887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417887 Ave neighs/atom = 104.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.221241842085, Press = 4.61611180092436 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 336.37401 -17627.103 0 -17453.227 1137.0787 44299.717 23000 330.00309 -17617.818 0 -17447.236 262.21824 44353.129 Loop time of 11.2299 on 1 procs for 1000 steps with 4000 atoms Performance: 7.694 ns/day, 3.119 hours/ns, 89.048 timesteps/s 92.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.054 | 11.054 | 11.054 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032807 | 0.032807 | 0.032807 | 0.0 | 0.29 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12494 | 0.12494 | 0.12494 | 0.0 | 1.11 Other | | 0.01817 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418929 ave 418929 max 418929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418929 Ave neighs/atom = 104.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.252302542781, Press = -0.286484377555947 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 330.00309 -17617.818 0 -17447.236 262.21824 44353.129 24000 327.83124 -17623.794 0 -17454.334 -232.35817 44343.045 Loop time of 11.5515 on 1 procs for 1000 steps with 4000 atoms Performance: 7.480 ns/day, 3.209 hours/ns, 86.569 timesteps/s 97.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.357 | 11.357 | 11.357 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036176 | 0.036176 | 0.036176 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13864 | 0.13864 | 0.13864 | 0.0 | 1.20 Other | | 0.01923 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417967 ave 417967 max 417967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417967 Ave neighs/atom = 104.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.204806083169, Press = 5.27389398632821 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 327.83124 -17623.794 0 -17454.334 -232.35817 44343.045 25000 332.32723 -17621.102 0 -17449.319 4156.8057 44245.123 Loop time of 10.8791 on 1 procs for 1000 steps with 4000 atoms Performance: 7.942 ns/day, 3.022 hours/ns, 91.919 timesteps/s 90.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.702 | 10.702 | 10.702 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031766 | 0.031766 | 0.031766 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11893 | 0.11893 | 0.11893 | 0.0 | 1.09 Other | | 0.02659 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418386 ave 418386 max 418386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418386 Ave neighs/atom = 104.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.264614079672, Press = -1.63719059641136 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 332.32723 -17621.102 0 -17449.319 4156.8057 44245.123 26000 326.91438 -17627.459 0 -17458.473 -2372.7229 44383.051 Loop time of 8.98968 on 1 procs for 1000 steps with 4000 atoms Performance: 9.611 ns/day, 2.497 hours/ns, 111.239 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8401 | 8.8401 | 8.8401 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027847 | 0.027847 | 0.027847 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10461 | 0.10461 | 0.10461 | 0.0 | 1.16 Other | | 0.01707 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 419492 ave 419492 max 419492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419492 Ave neighs/atom = 104.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.238669896266, Press = 1.33868402632416 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 326.91438 -17627.459 0 -17458.473 -2372.7229 44383.051 27000 340.20147 -17625.002 0 -17449.148 1197.8042 44306.258 Loop time of 9.04141 on 1 procs for 1000 steps with 4000 atoms Performance: 9.556 ns/day, 2.512 hours/ns, 110.602 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8912 | 8.8912 | 8.8912 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027488 | 0.027488 | 0.027488 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10669 | 0.10669 | 0.10669 | 0.0 | 1.18 Other | | 0.01603 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417898 ave 417898 max 417898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417898 Ave neighs/atom = 104.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.166489114954, Press = 4.25004569534811 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 340.20147 -17625.002 0 -17449.148 1197.8042 44306.258 28000 332.15258 -17616.701 0 -17445.007 963.51746 44339.85 Loop time of 10.6105 on 1 procs for 1000 steps with 4000 atoms Performance: 8.143 ns/day, 2.947 hours/ns, 94.247 timesteps/s 94.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.428 | 10.428 | 10.428 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030988 | 0.030988 | 0.030988 | 0.0 | 0.29 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13287 | 0.13287 | 0.13287 | 0.0 | 1.25 Other | | 0.01842 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418724 ave 418724 max 418724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418724 Ave neighs/atom = 104.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.139965429785, Press = 1.65899762479531 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 332.15258 -17616.701 0 -17445.007 963.51746 44339.85 29000 328.39903 -17620.997 0 -17451.244 357.16225 44338.387 Loop time of 11.1194 on 1 procs for 1000 steps with 4000 atoms Performance: 7.770 ns/day, 3.089 hours/ns, 89.933 timesteps/s 86.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.911 | 10.911 | 10.911 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055719 | 0.055719 | 0.055719 | 0.0 | 0.50 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13526 | 0.13526 | 0.13526 | 0.0 | 1.22 Other | | 0.01748 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417692 ave 417692 max 417692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417692 Ave neighs/atom = 104.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.227216923727, Press = 1.31351703672382 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 328.39903 -17620.997 0 -17451.244 357.16225 44338.387 30000 336.15194 -17622.169 0 -17448.408 -830.15172 44366.266 Loop time of 9.28954 on 1 procs for 1000 steps with 4000 atoms Performance: 9.301 ns/day, 2.580 hours/ns, 107.648 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1336 | 9.1336 | 9.1336 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028556 | 0.028556 | 0.028556 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10978 | 0.10978 | 0.10978 | 0.0 | 1.18 Other | | 0.01759 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418130 ave 418130 max 418130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418130 Ave neighs/atom = 104.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.203496670692, Press = 2.2449432417843 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 336.15194 -17622.169 0 -17448.408 -830.15172 44366.266 31000 329.62804 -17626.479 0 -17456.091 1698.673 44287.046 Loop time of 9.03175 on 1 procs for 1000 steps with 4000 atoms Performance: 9.566 ns/day, 2.509 hours/ns, 110.720 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8811 | 8.8811 | 8.8811 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02799 | 0.02799 | 0.02799 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10549 | 0.10549 | 0.10549 | 0.0 | 1.17 Other | | 0.01714 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418029 ave 418029 max 418029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418029 Ave neighs/atom = 104.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.155702570229, Press = 2.8028394489341 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 329.62804 -17626.479 0 -17456.091 1698.673 44287.046 32000 334.43762 -17622.713 0 -17449.839 -1678.6161 44385.732 Loop time of 10.066 on 1 procs for 1000 steps with 4000 atoms Performance: 8.583 ns/day, 2.796 hours/ns, 99.344 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8951 | 9.8951 | 9.8951 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032041 | 0.032041 | 0.032041 | 0.0 | 0.32 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12023 | 0.12023 | 0.12023 | 0.0 | 1.19 Other | | 0.01862 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 419512 ave 419512 max 419512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419512 Ave neighs/atom = 104.878 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.119431269707, Press = -0.662717898181147 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 334.43762 -17622.713 0 -17449.839 -1678.6161 44385.732 33000 325.97558 -17625.113 0 -17456.613 276.76876 44325.368 Loop time of 10.0382 on 1 procs for 1000 steps with 4000 atoms Performance: 8.607 ns/day, 2.788 hours/ns, 99.619 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8649 | 9.8649 | 9.8649 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031276 | 0.031276 | 0.031276 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12323 | 0.12323 | 0.12323 | 0.0 | 1.23 Other | | 0.0188 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417549 ave 417549 max 417549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417549 Ave neighs/atom = 104.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.045241323312, Press = 3.67293689513776 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 325.97558 -17625.113 0 -17456.613 276.76876 44325.368 34000 335.51633 -17623.743 0 -17450.311 562.35857 44324.859 Loop time of 10.7876 on 1 procs for 1000 steps with 4000 atoms Performance: 8.009 ns/day, 2.997 hours/ns, 92.699 timesteps/s 90.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.605 | 10.605 | 10.605 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03006 | 0.03006 | 0.03006 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13439 | 0.13439 | 0.13439 | 0.0 | 1.25 Other | | 0.01805 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418433 ave 418433 max 418433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418433 Ave neighs/atom = 104.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.021329661991, Press = -0.23102003432714 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 335.51633 -17623.743 0 -17450.311 562.35857 44324.859 35000 336.04262 -17619.625 0 -17445.92 -618.39274 44370.11 Loop time of 13.3222 on 1 procs for 1000 steps with 4000 atoms Performance: 6.485 ns/day, 3.701 hours/ns, 75.063 timesteps/s 73.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.102 | 13.102 | 13.102 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054452 | 0.054452 | 0.054452 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14755 | 0.14755 | 0.14755 | 0.0 | 1.11 Other | | 0.01793 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418120 ave 418120 max 418120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418120 Ave neighs/atom = 104.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.020990225459, Press = 1.88635594376508 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 336.04262 -17619.625 0 -17445.92 -618.39274 44370.11 36000 331.28833 -17623.772 0 -17452.526 715.93226 44320.739 Loop time of 12.8326 on 1 procs for 1000 steps with 4000 atoms Performance: 6.733 ns/day, 3.565 hours/ns, 77.927 timesteps/s 82.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.607 | 12.607 | 12.607 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032287 | 0.032287 | 0.032287 | 0.0 | 0.25 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17454 | 0.17454 | 0.17454 | 0.0 | 1.36 Other | | 0.01881 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417571 ave 417571 max 417571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417571 Ave neighs/atom = 104.393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.079275168355, Press = 2.12340232015361 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 331.28833 -17623.772 0 -17452.526 715.93226 44320.739 37000 340.8941 -17619.162 0 -17442.95 -1269.1367 44390.174 Loop time of 11.8944 on 1 procs for 1000 steps with 4000 atoms Performance: 7.264 ns/day, 3.304 hours/ns, 84.073 timesteps/s 82.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.683 | 11.683 | 11.683 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030089 | 0.030089 | 0.030089 | 0.0 | 0.25 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14744 | 0.14744 | 0.14744 | 0.0 | 1.24 Other | | 0.0337 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418573 ave 418573 max 418573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418573 Ave neighs/atom = 104.643 Neighbor list builds = 0 Dangerous builds = 0 44341.8725788232 ALL DONE Total wall time: 0:07:38