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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -17800 0 -17669.144 3204.7069 43614.21 1000 252.99197 -17659.474 0 -17528.7 -1681.981 43922.763 Loop time of 21.4358 on 1 procs for 1000 steps with 4000 atoms Performance: 4.031 ns/day, 5.954 hours/ns, 46.651 timesteps/s 62.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.203 | 21.203 | 21.203 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033947 | 0.033947 | 0.033947 | 0.0 | 0.16 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.17986 | 0.17986 | 0.17986 | 0.0 | 0.84 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: 557552 ave 557552 max 557552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557552 Ave neighs/atom = 139.388 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 252.99197 -17659.474 0 -17528.7 -1681.981 43922.763 2000 240.72696 -17662.65 0 -17538.216 740.18545 43849.222 Loop time of 21.222 on 1 procs for 1000 steps with 4000 atoms Performance: 4.071 ns/day, 5.895 hours/ns, 47.121 timesteps/s 67.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.951 | 20.951 | 20.951 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067093 | 0.067093 | 0.067093 | 0.0 | 0.32 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.18417 | 0.18417 | 0.18417 | 0.0 | 0.87 Other | | 0.0195 | | | 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: 532250 ave 532250 max 532250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532250 Ave neighs/atom = 133.062 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 240.72696 -17662.65 0 -17538.216 740.18545 43849.222 3000 261.25047 -17670.431 0 -17535.387 -556.18517 43880.257 Loop time of 21.2342 on 1 procs for 1000 steps with 4000 atoms Performance: 4.069 ns/day, 5.898 hours/ns, 47.094 timesteps/s 62.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.92 | 20.92 | 20.92 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085621 | 0.085621 | 0.085621 | 0.0 | 0.40 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.19432 | 0.19432 | 0.19432 | 0.0 | 0.92 Other | | 0.03412 | | | 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: 533668 ave 533668 max 533668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533668 Ave neighs/atom = 133.417 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 261.25047 -17670.431 0 -17535.387 -556.18517 43880.257 4000 250.02473 -17663.851 0 -17534.611 -141.68538 43879.142 Loop time of 19.1455 on 1 procs for 1000 steps with 4000 atoms Performance: 4.513 ns/day, 5.318 hours/ns, 52.232 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 | 18.866 | 18.866 | 18.866 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04974 | 0.04974 | 0.04974 | 0.0 | 0.26 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17439 | 0.17439 | 0.17439 | 0.0 | 0.91 Other | | 0.05536 | | | 0.29 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: 533387 ave 533387 max 533387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533387 Ave neighs/atom = 133.347 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 250.02473 -17663.851 0 -17534.611 -141.68538 43879.142 5000 252.49603 -17668.491 0 -17537.973 573.44412 43849.533 Loop time of 20.8034 on 1 procs for 1000 steps with 4000 atoms Performance: 4.153 ns/day, 5.779 hours/ns, 48.069 timesteps/s 65.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.581 | 20.581 | 20.581 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033827 | 0.033827 | 0.033827 | 0.0 | 0.16 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15298 | 0.15298 | 0.15298 | 0.0 | 0.74 Other | | 0.03573 | | | 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: 532972 ave 532972 max 532972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532972 Ave neighs/atom = 133.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.384220773073, Press = 168.494231332137 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 252.49603 -17668.491 0 -17537.973 573.44412 43849.533 6000 251.66049 -17663.484 0 -17448.514 -1022.312 43983.753 Loop time of 18.9034 on 1 procs for 1000 steps with 4000 atoms Performance: 4.571 ns/day, 5.251 hours/ns, 52.901 timesteps/s 76.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.702 | 18.702 | 18.702 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049712 | 0.049712 | 0.049712 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13252 | 0.13252 | 0.13252 | 0.0 | 0.70 Other | | 0.01941 | | | 0.10 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: 531844 ave 531844 max 531844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531844 Ave neighs/atom = 132.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.679815028879, Press = -55.0999287456257 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 342.35922 -17625.484 0 -17448.514 -1022.312 43983.753 7000 323.972 -17622.711 0 -17455.247 -268.06519 43960.094 Loop time of 22.2368 on 1 procs for 1000 steps with 4000 atoms Performance: 3.885 ns/day, 6.177 hours/ns, 44.970 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.899 | 21.899 | 21.899 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079911 | 0.079911 | 0.079911 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.22127 | 0.22127 | 0.22127 | 0.0 | 1.00 Other | | 0.03612 | | | 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: 530341 ave 530341 max 530341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530341 Ave neighs/atom = 132.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.114193980524, Press = 40.196852707677 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 323.972 -17622.711 0 -17455.247 -268.06519 43960.094 8000 338.15528 -17625.194 0 -17450.398 1327.4477 43920.608 Loop time of 18.906 on 1 procs for 1000 steps with 4000 atoms Performance: 4.570 ns/day, 5.252 hours/ns, 52.893 timesteps/s 70.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.687 | 18.687 | 18.687 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049758 | 0.049758 | 0.049758 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15097 | 0.15097 | 0.15097 | 0.0 | 0.80 Other | | 0.01836 | | | 0.10 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: 531174 ave 531174 max 531174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531174 Ave neighs/atom = 132.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.979267807016, Press = -12.8393863822291 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 338.15528 -17625.194 0 -17450.398 1327.4477 43920.608 9000 327.57687 -17626.949 0 -17457.621 -1366.9449 43982.235 Loop time of 22.6525 on 1 procs for 1000 steps with 4000 atoms Performance: 3.814 ns/day, 6.292 hours/ns, 44.145 timesteps/s 60.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.407 | 22.407 | 22.407 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035211 | 0.035211 | 0.035211 | 0.0 | 0.16 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17951 | 0.17951 | 0.17951 | 0.0 | 0.79 Other | | 0.03093 | | | 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: 532070 ave 532070 max 532070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532070 Ave neighs/atom = 133.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.652031507937, Press = 2.45487449155216 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 327.57687 -17626.949 0 -17457.621 -1366.9449 43982.235 10000 331.01122 -17621.234 0 -17450.13 1094.2065 43931.657 Loop time of 23.9942 on 1 procs for 1000 steps with 4000 atoms Performance: 3.601 ns/day, 6.665 hours/ns, 41.677 timesteps/s 61.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.723 | 23.723 | 23.723 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036527 | 0.036527 | 0.036527 | 0.0 | 0.15 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19927 | 0.19927 | 0.19927 | 0.0 | 0.83 Other | | 0.03564 | | | 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: 530564 ave 530564 max 530564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530564 Ave neighs/atom = 132.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.583597580051, Press = 7.73369192733081 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 331.01122 -17621.234 0 -17450.13 1094.2065 43931.657 11000 334.09027 -17627.107 0 -17454.412 -177.97286 43955.432 Loop time of 19.2857 on 1 procs for 1000 steps with 4000 atoms Performance: 4.480 ns/day, 5.357 hours/ns, 51.852 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 | 19.037 | 19.037 | 19.037 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035605 | 0.035605 | 0.035605 | 0.0 | 0.18 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16376 | 0.16376 | 0.16376 | 0.0 | 0.85 Other | | 0.04953 | | | 0.26 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: 531493 ave 531493 max 531493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531493 Ave neighs/atom = 132.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.732702341352, Press = -4.42844123417269 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 334.09027 -17627.107 0 -17454.412 -177.97286 43955.432 12000 338.98758 -17621.472 0 -17446.246 -512.44272 43973.833 Loop time of 22.8651 on 1 procs for 1000 steps with 4000 atoms Performance: 3.779 ns/day, 6.351 hours/ns, 43.735 timesteps/s 62.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.531 | 22.531 | 22.531 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06793 | 0.06793 | 0.06793 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.24675 | 0.24675 | 0.24675 | 0.0 | 1.08 Other | | 0.01921 | | | 0.08 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: 531178 ave 531178 max 531178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531178 Ave neighs/atom = 132.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.993805998294, Press = 5.31228610908858 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 338.98758 -17621.472 0 -17446.246 -512.44272 43973.833 13000 336.16528 -17623.855 0 -17450.087 1607.274 43913.898 Loop time of 21.3637 on 1 procs for 1000 steps with 4000 atoms Performance: 4.044 ns/day, 5.934 hours/ns, 46.808 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 | 21.059 | 21.059 | 21.059 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062816 | 0.062816 | 0.062816 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21119 | 0.21119 | 0.21119 | 0.0 | 0.99 Other | | 0.03025 | | | 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: 531039 ave 531039 max 531039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531039 Ave neighs/atom = 132.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.117711885825, Press = -1.37861534079615 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 336.16528 -17623.855 0 -17450.087 1607.274 43913.898 14000 322.97329 -17623.465 0 -17456.516 -2982.6896 44028.146 Loop time of 21.1867 on 1 procs for 1000 steps with 4000 atoms Performance: 4.078 ns/day, 5.885 hours/ns, 47.199 timesteps/s 65.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.905 | 20.905 | 20.905 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055292 | 0.055292 | 0.055292 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19121 | 0.19121 | 0.19121 | 0.0 | 0.90 Other | | 0.03513 | | | 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: 531893 ave 531893 max 531893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531893 Ave neighs/atom = 132.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.041142470351, Press = 0.498269233938397 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 322.97329 -17623.465 0 -17456.516 -2982.6896 44028.146 15000 331.73887 -17622.406 0 -17450.926 2023.0236 43906.236 Loop time of 20.3076 on 1 procs for 1000 steps with 4000 atoms Performance: 4.255 ns/day, 5.641 hours/ns, 49.243 timesteps/s 71.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.062 | 20.062 | 20.062 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036177 | 0.036177 | 0.036177 | 0.0 | 0.18 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18973 | 0.18973 | 0.18973 | 0.0 | 0.93 Other | | 0.01959 | | | 0.10 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: 530075 ave 530075 max 530075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530075 Ave neighs/atom = 132.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.984974171858, Press = 4.54331706954278 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 331.73887 -17622.406 0 -17450.926 2023.0236 43906.236 16000 339.09151 -17620.824 0 -17445.544 -230.38916 43969.233 Loop time of 18.5233 on 1 procs for 1000 steps with 4000 atoms Performance: 4.664 ns/day, 5.145 hours/ns, 53.986 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 | 18.227 | 18.227 | 18.227 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050636 | 0.050636 | 0.050636 | 0.0 | 0.27 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22744 | 0.22744 | 0.22744 | 0.0 | 1.23 Other | | 0.01832 | | | 0.10 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: 532336 ave 532336 max 532336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532336 Ave neighs/atom = 133.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.002768361311, Press = -1.64624593067344 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 339.09151 -17620.824 0 -17445.544 -230.38916 43969.233 17000 326.20759 -17622.092 0 -17453.471 -29.882533 43955.39 Loop time of 17.7562 on 1 procs for 1000 steps with 4000 atoms Performance: 4.866 ns/day, 4.932 hours/ns, 56.318 timesteps/s 74.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.467 | 17.467 | 17.467 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065586 | 0.065586 | 0.065586 | 0.0 | 0.37 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1732 | 0.1732 | 0.1732 | 0.0 | 0.98 Other | | 0.05056 | | | 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: 530760 ave 530760 max 530760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530760 Ave neighs/atom = 132.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.124858238998, Press = 2.40352087706956 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 326.20759 -17622.092 0 -17453.471 -29.882533 43955.39 18000 330.83009 -17621.719 0 -17450.709 1004.6624 43933.22 Loop time of 15.8442 on 1 procs for 1000 steps with 4000 atoms Performance: 5.453 ns/day, 4.401 hours/ns, 63.115 timesteps/s 80.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.644 | 15.644 | 15.644 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067705 | 0.067705 | 0.067705 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11409 | 0.11409 | 0.11409 | 0.0 | 0.72 Other | | 0.01845 | | | 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: 531288 ave 531288 max 531288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531288 Ave neighs/atom = 132.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.172433015328, Press = -2.13860486679424 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 330.83009 -17621.719 0 -17450.709 1004.6624 43933.22 19000 326.10206 -17626.202 0 -17457.636 -2589.1666 44016.892 Loop time of 18.1255 on 1 procs for 1000 steps with 4000 atoms Performance: 4.767 ns/day, 5.035 hours/ns, 55.171 timesteps/s 73.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.868 | 17.868 | 17.868 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033954 | 0.033954 | 0.033954 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18991 | 0.18991 | 0.18991 | 0.0 | 1.05 Other | | 0.03386 | | | 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: 531340 ave 531340 max 531340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531340 Ave neighs/atom = 132.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.072433545137, Press = 2.03292503819477 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 326.10206 -17626.202 0 -17457.636 -2589.1666 44016.892 20000 333.48129 -17621.764 0 -17449.384 2698.8795 43892.099 Loop time of 19.1483 on 1 procs for 1000 steps with 4000 atoms Performance: 4.512 ns/day, 5.319 hours/ns, 52.224 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 | 18.885 | 18.885 | 18.885 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060303 | 0.060303 | 0.060303 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18363 | 0.18363 | 0.18363 | 0.0 | 0.96 Other | | 0.01931 | | | 0.10 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: 530588 ave 530588 max 530588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530588 Ave neighs/atom = 132.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.980777672294, Press = 1.93065260578989 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 333.48129 -17621.764 0 -17449.384 2698.8795 43892.099 21000 332.12364 -17627.377 0 -17455.698 -770.56383 43968.679 Loop time of 18.026 on 1 procs for 1000 steps with 4000 atoms Performance: 4.793 ns/day, 5.007 hours/ns, 55.476 timesteps/s 75.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.76 | 17.76 | 17.76 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064909 | 0.064909 | 0.064909 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16566 | 0.16566 | 0.16566 | 0.0 | 0.92 Other | | 0.03548 | | | 0.20 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: 532257 ave 532257 max 532257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532257 Ave neighs/atom = 133.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.959623316221, Press = -0.781976742382365 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 332.12364 -17627.377 0 -17455.698 -770.56383 43968.679 22000 337.19178 -17624.754 0 -17450.456 -87.145927 43959.236 Loop time of 14.426 on 1 procs for 1000 steps with 4000 atoms Performance: 5.989 ns/day, 4.007 hours/ns, 69.319 timesteps/s 88.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.211 | 14.211 | 14.211 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032529 | 0.032529 | 0.032529 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16494 | 0.16494 | 0.16494 | 0.0 | 1.14 Other | | 0.01747 | | | 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: 531073 ave549 max 533549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533549 Ave neighs/atom = 133.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.028327476898, Press = -3.47544168000452 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 252.80372 -17666.172 0 -17535.495 -640.58119 43887.531 23000 252.10322 -17665.964 0 -17535.649 1331.2878 43837.661 Loop time of 17.9038 on 1 procs for 1000 steps with 4000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.854 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 | 17.68 | 17.68 | 17.68 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049326 | 0.049326 | 0.049326 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15615 | 0.15615 | 0.15615 | 0.0 | 0.87 Other | | 0.01836 | | | 0.10 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: 533016 ave 533016 max 533016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533016 Ave neighs/atom = 133.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.000361848329, Press = 2.77124521136829 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 252.10322 -17665.964 0 -17535.649 1331.2878 43837.661 24000 255.78207 -17665.922 0 -17533.706 -1396.395 43907.602 Loop time of 18.1132 on 1 procs for 1000 steps with 4000 atoms Performance: 4.770 ns/day, 5.031 hours/ns, 55.208 timesteps/s 76.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.827 | 17.827 | 17.827 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061831 | 0.061831 | 0.061831 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20537 | 0.20537 | 0.20537 | 0.0 | 1.13 Other | | 0.01879 | | | 0.10 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: 534122 ave 534122 max 534122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534122 Ave neighs/atom = 133.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.979457695538, Press = -1.28651765623559 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 255.78207 -17665.922 0 -17533.706 -1396.395 43907.602 25000 252.15416 -17667.979 0 -17537.637 1497.3472 43830.065 Loop time of 17.3812 on 1 procs for 1000 steps with 4000 atoms Performance: 4.971 ns/day, 4.828 hours/ns, 57.533 timesteps/s 79.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.128 | 17.128 | 17.128 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063802 | 0.063802 | 0.063802 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14561 | 0.14561 | 0.14561 | 0.0 | 0.84 Other | | 0.04423 | | | 0.25 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: 532499 ave 532499 max 532499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532499 Ave neighs/atom = 133.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.961038219854, Press = 0.418266878608902 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 252.15416 -17667.979 0 -17537.637 1497.3472 43830.065 26000 255.78175 -17666.038 0 -17533.821 -1585.3134 43910.87 Loop time of 17.8474 on 1 procs for 1000 steps with 4000 atoms Performance: 4.841 ns/day, 4.958 hours/ns, 56.031 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 | 17.628 | 17.628 | 17.628 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06379 | 0.06379 | 0.06379 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13599 | 0.13599 | 0.13599 | 0.0 | 0.76 Other | | 0.01935 | | | 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: 534219 ave 534219 max 534219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534219 Ave neighs/atom = 133.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.965354987232, Press = 0.335962676850486 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 255.78175 -17666.038 0 -17533.821 -1585.3134 43910.87 27000 257.01235 -17669.521 0 -17536.669 1024.7994 43841.503 Loop time of 16.8142 on 1 procs for 1000 steps with 4000 atoms Performance: 5.139 ns/day, 4.671 hours/ns, 59.474 timesteps/s 78.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.595 | 16.595 | 16.595 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032739 | 0.032739 | 0.032739 | 0.0 | 0.19 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16798 | 0.16798 | 0.16798 | 0.0 | 1.00 Other | | 0.01824 | | | 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: 532860 ave 532860 max 532860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532860 Ave neighs/atom = 133.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.983677930564, Press = -0.966143574963967 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 257.01235 -17669.521 0 -17536.669 1024.7994 43841.503 28000 252.51075 -17667.876 0 -17537.351 -1289.8169 43900.571 Loop time of 16.3948 on 1 procs for 1000 steps with 4000 atoms Performance: 5.270 ns/day, 4.554 hours/ns, 60.995 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 | 16.169 | 16.169 | 16.169 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034631 | 0.034631 | 0.034631 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17215 | 0.17215 | 0.17215 | 0.0 | 1.05 Other | | 0.019 | | | 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: 534016 ave 534016 max 534016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534016 Ave neighs/atom = 133.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.99632819123, Press = 2.10672800363443 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 252.51075 -17667.876 0 -17537.351 -1289.8169 43900.571 29000 253.91878 -17665.999 0 -17534.745 729.20699 43854.323 Loop time of 17.0377 on 1 procs for 1000 steps with 4000 atoms Performance: 5.071 ns/day, 4.733 hours/ns, 58.693 timesteps/s 81.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.841 | 16.841 | 16.841 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034771 | 0.034771 | 0.034771 | 0.0 | 0.20 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14298 | 0.14298 | 0.14298 | 0.0 | 0.84 Other | | 0.01922 | | | 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: 532811 ave 532811 max 532811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532811 Ave neighs/atom = 133.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.008519738104, Press = -2.97779178718005 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 253.91878 -17665.999 0 -17534.745 729.20699 43854.323 30000 256.06586 -17666.143 0 -17533.779 200.35997 43866.875 Loop time of 15.843 on 1 procs for 1000 steps with 4000 atoms Performance: 5.454 ns/day, 4.401 hours/ns, 63.119 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 | 15.634 | 15.634 | 15.634 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033382 | 0.033382 | 0.033382 | 0.0 | 0.21 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15705 | 0.15705 | 0.15705 | 0.0 | 0.99 Other | | 0.01834 | | | 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: 533545 ave 533545 max 533545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533545 Ave neighs/atom = 133.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.024863510338, Press = 1.63254530985641 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 256.06586 -17666.143 0 -17533.779 200.35997 43866.875 31000 253.12388 -17668.299 0 -17537.457 -311.22433 43875.831 Loop time of 14.9389 on 1 procs for 1000 steps with 4000 atoms Performance: 5.784 ns/day, 4.150 hours/ns, 66.939 timesteps/s 94.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.729 | 14.729 | 14.729 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035145 | 0.035145 | 0.035145 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15539 | 0.15539 | 0.15539 | 0.0 | 1.04 Other | | 0.01888 | | | 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: 533576 ave 533576 max 533576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533576 Ave neighs/atom = 133.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.096789393477, Press = -0.712794636283293 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 253.12388 -17668.299 0 -17537.457 -311.22433 43875.831 32000 253.5065 -17665.139 0 -17534.098 432.29171 43861.416 Loop time of 13.4768 on 1 procs for 1000 steps with 4000 atoms Performance: 6.411 ns/day, 3.744 hours/ns, 74.202 timesteps/s 96.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.293 | 13.293 | 13.293 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033671 | 0.033671 | 0.033671 | 0.0 | 0.25 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13172 | 0.13172 | 0.13172 | 0.0 | 0.98 Other | | 0.01791 | | | 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: 533383 ave 533383 max 533383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533383 Ave neighs/atom = 133.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.104464989814, Press = 0.881056264707881 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 253.5065 -17665.139 0 -17534.098 432.29171 43861.416 33000 250.14645 -17665.734 0 -17536.43 -1065.7692 43897.985 Loop time of 13.9024 on 1 procs for 1000 steps with 4000 atoms Performance: 6.215 ns/day, 3.862 hours/ns, 71.930 timesteps/s 92.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.732 | 13.732 | 13.732 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033763 | 0.033763 | 0.033763 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11873 | 0.11873 | 0.11873 | 0.0 | 0.85 Other | | 0.01762 | | | 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: 533892 ave 533892 max 533892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533892 Ave neighs/atom = 133.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.094851459017, Press = -1.53582414307027 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 250.14645 -17665.734 0 -17536.43 -1065.7692 43897.985 34000 250.14501 -17665.51 0 -17536.207 2449.9686 43808.831 Loop time of 12.6882 on 1 procs for 1000 steps with 4000 atoms Performance: 6.809 ns/day, 3.525 hours/ns, 78.813 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.523 | 12.523 | 12.523 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031984 | 0.031984 | 0.031984 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11585 | 0.11585 | 0.11585 | 0.0 | 0.91 Other | | 0.01719 | | | 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: 532920 ave 532920 max 532920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532920 Ave neighs/atom = 133.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.128958656762, Press = 1.79862017530408 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 250.14501 -17665.51 0 -17536.207 2449.9686 43808.831 35000 252.46552 -17664.865 0 -17534.363 -1676.6661 43914.8 Loop time of 12.6421 on 1 procs for 1000 steps with 4000 atoms Performance: 6.834 ns/day, 3.512 hours/ns, 79.101 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.473 | 12.473 | 12.473 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032891 | 0.032891 | 0.032891 | 0.0 | 0.26 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11868 | 0.11868 | 0.11868 | 0.0 | 0.94 Other | | 0.01741 | | | 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: 534438 ave 534438 max 534438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534438 Ave neighs/atom = 133.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.123717540932, Press = -0.513623901656047 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 252.46552 -17664.865 0 -17534.363 -1676.6661 43914.8 36000 260.26564 -17669.316 0 -17534.781 1578.8012 43830.039 Loop time of 12.7565 on 1 procs for 1000 steps with 4000 atoms Performance: 6.773 ns/day, 3.543 hours/ns, 78.392 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.588 | 12.588 | 12.588 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032216 | 0.032216 | 0.032216 | 0.0 | 0.25 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11867 | 0.11867 | 0.11867 | 0.0 | 0.93 Other | | 0.01741 | | | 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: 532415 ave 532415 max 532415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532415 Ave neighs/atom = 133.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.179285164145, Press = 0.261654851215155 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 260.26564 -17669.316 0 -17534.781 1578.8012 43830.039 37000 257.15082 -17664.022 0 -17531.097 -1131.1752 43903.703 Loop time of 12.7893 on 1 procs for 1000 steps with 4000 atoms Performance: 6.756 ns/day, 3.553 hours/ns, 78.191 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 | 12.621 | 12.621 | 12.621 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032242 | 0.032242 | 0.032242 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11835 | 0.11835 | 0.11835 | 0.0 | 0.93 Other | | 0.01811 | | | 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: 534282 ave 534282 max 534282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534282 Ave neighs/atom = 133.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.193342460326, Press = 0.43044886697017 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 257.15082 -17664.022 0 -17531.097 -1131.1752 43903.703 38000 258.70624 -17669.46 0 -17535.732 570.11714 43852.759 Loop time of 12.8029 on 1 procs for 1000 steps with 4000 atoms Performance: 6.748 ns/day, 3.556 hours/ns, 78.107 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.635 | 12.635 | 12.635 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032202 | 0.032202 | 0.032202 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1182 | 0.1182 | 0.1182 | 0.0 | 0.92 Other | | 0.01759 | | | 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: 533059 ave 533059 max 533059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533059 Ave neighs/atom = 133.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.226880704334, Press = -0.664462593642605 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 258.70624 -17669.46 0 -17535.732 570.11714 43852.759 39000 251.49589 -17664.62 0 -17534.619 -478.25835 43883.511 Loop time of 12.7006 on 1 procs for 1000 steps with 4000 atoms Performance: 6.803 ns/day, 3.528 hours/ns, 78.736 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 | 12.534 | 12.534 | 12.534 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032405 | 0.032405 | 0.032405 | 0.0 | 0.26 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11688 | 0.11688 | 0.11688 | 0.0 | 0.92 Other | | 0.01736 | | | 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: 533572 ave 533572 max 533572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533572 Ave neighs/atom = 133.393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.192061111349, Press = 1.27582083896168 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 251.49589 -17664.62 0 -17534.619 -478.25835 43883.511 40000 250.4797 -17669.495 0 -17540.019 -1.9069298 43864.802 Loop time of 12.8032 on 1 procs for 1000 steps with 4000 atoms Performance: 6.748 ns/day, 3.556 hours/ns, 78.105 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.634 | 12.634 | 12.634 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033362 | 0.033362 | 0.033362 | 0.0 | 0.26 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11813 | 0.11813 | 0.11813 | 0.0 | 0.92 Other | | 0.01736 | | | 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: 532903 ave 532903 max 532903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532903 Ave neighs/atom = 133.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15456277536, Press = -1.24921228336784 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 250.4797 -17669.495 0 -17540.019 -1.9069298 43864.802 41000 251.69612 -17664.35 0 -17534.245 738.08991 43854.551 Loop time of 12.7438 on 1 procs for 1000 steps with 4000 atoms Performance: 6.780 ns/day, 3.540 hours/ns, 78.470 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.577 | 12.577 | 12.577 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032536 | 0.032536 | 0.032536 | 0.0 | 0.26 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11631 | 0.11631 | 0.11631 | 0.0 | 0.91 Other | | 0.01747 | | | 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: 533340 ave 533340 max 533340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533340 Ave neighs/atom = 133.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.121966079932, Press = 1.77756385789507 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 251.69612 -17664.35 0 -17534.245 738.08991 43854.551 42000 252.45615 -17663.272 0 -17532.775 -846.45697 43896.386 Loop time of 12.7348 on 1 procs for 1000 steps with 4000 atoms Performance: 6.785 ns/day, 3.537 hours/ns, 78.525 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.566 | 12.566 | 12.566 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03314 | 0.03314 | 0.03314 | 0.0 | 0.26 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.11766 | 0.11766 | 0.11766 | 0.0 | 0.92 Other | | 0.01748 | | | 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: 533558 ave 533558 max 533558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533558 Ave neighs/atom = 133.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.115798357613, Press = -0.55046625686766 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 252.45615 -17663.272 0 -17532.775 -846.45697 43896.386 43000 252.47785 -17667.277 0 -17536.768 551.39564 43854.197 Loop time of 12.8186 on 1 procs for 1000 steps with 4000 atoms Performance: 6.740 ns/day, 3.561 hours/ns, 78.012 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.649 | 12.649 | 12.649 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032392 | 0.032392 | 0.032392 | 0.0 | 0.25 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.11931 | 0.11931 | 0.11931 | 0.0 | 0.93 Other | | 0.01811 | | | 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: 532648 ave 532648 max 532648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532648 Ave neighs/atom = 133.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150699608537, Press = 0.318093569096344 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 252.47785 -17667.277 0 -17536.768 551.39564 43854.197 44000 259.1813 -17665.276 0 -17531.302 -547.21404 43887.193 Loop time of 12.7519 on 1 procs for 1000 steps with 4000 atoms Performance: 6.775 ns/day, 3.542 hours/ns, 78.420 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.585 | 12.585 | 12.585 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032953 | 0.032953 | 0.032953 | 0.0 | 0.26 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.11642 | 0.11642 | 0.11642 | 0.0 | 0.91 Other | | 0.01748 | | | 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: 533722 ave 533722 max 533722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533722 Ave neighs/atom = 133.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.185546634985, Press = 0.240213144011546 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 259.1813 -17665.276 0 -17531.302 -547.21404 43887.193 45000 251.54325 -17667.029 0 -17537.003 140.19812 43863.747 Loop time of 12.739 on 1 procs for 1000 steps with 4000 atoms Performance: 6.782 ns/day, 3.539 hours/ns, 78.499 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.57 | 12.57 | 12.57 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032494 | 0.032494 | 0.032494 | 0.0 | 0.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11824 | 0.11824 | 0.11824 | 0.0 | 0.93 Other | | 0.01794 | | | 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: 533058 ave 533058 max 533058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533058 Ave neighs/atom = 133.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.205129734704, Press = -0.224761103807033 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 251.54325 -17667.029 0 -17537.003 140.19812 43863.747 46000 253.66672 -17669.147 0 -17538.024 456.37418 43855.81 Loop time of 12.7612 on 1 procs for 1000 steps with 4000 atoms Performance: 6.771 ns/day, 3.545 hours/ns, 78.363 timesteps/s 98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.593 | 12.593 | 12.593 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032565 | 0.032565 | 0.032565 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11802 | 0.11802 | 0.11802 | 0.0 | 0.92 Other | | 0.01757 | | | 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: 533740 ave 533740 max 533740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533740 Ave neighs/atom = 133.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.216546894074, Press = 1.09734786965449 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 253.66672 -17669.147 0 -17538.024 456.37418 43855.81 47000 259.5063 -17665.508 0 -17531.367 -1875.1047 43919.499 Loop time of 12.7251 on 1 procs for 1000 steps with 4000 atoms Performance: 6.790 ns/day, 3.535 hours/ns, 78.585 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.556 | 12.556 | 12.556 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033233 | 0.033233 | 0.033233 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11827 | 0.11827 | 0.11827 | 0.0 | 0.93 Other | | 0.01752 | | | 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: 533847 ave 533847 max 533847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533847 Ave neighs/atom = 133.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.225700178683, Press = -1.32756468252219 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 259.5063 -17665.508 0 -17531.367 -1875.1047 43919.499 48000 251.8395 -17666.449 0 -17536.27 1690.3239 43826.793 Loop time of 12.721 on 1 procs for 1000 steps with 4000 atoms Performance: 6.792 ns/day, 3.534 hours/ns, 78.610 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.554 | 12.554 | 12.554 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033363 | 0.033363 | 0.033363 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11612 | 0.11612 | 0.11612 | 0.0 | 0.91 Other | | 0.01722 | | | 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: 532336 ave 532336 max 532336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532336 Ave neighs/atom = 133.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.26504577023, Press = 0.634690965231894 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 251.8395 -17666.449 0 -17536.27 1690.3239 43826.793 49000 256.24665 -17665.242 0 -17532.785 -951.48966 43897 Loop time of 12.8189 on 1 procs for 1000 steps with 4000 atoms Performance: 6.740 ns/day, 3.561 hours/ns, 78.010 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 | 12.65 | 12.65 | 12.65 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034041 | 0.034041 | 0.034041 | 0.0 | 0.27 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11757 | 0.11757 | 0.11757 | 0.0 | 0.92 Other | | 0.0174 | | | 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: 534388 ave 534388 max 534388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534388 Ave neighs/atom = 133.597 Neighbor list builds = 0 Dangerous builds = 0 43870.2295755268 ALL DONE Total wall time: 0:13:38