LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.24687 5.24687 5.24687 Created orthogonal box = (0 0 0) to (52.4687 52.4687 52.4687) 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 = 17.3 ghost atom cutoff = 17.3 binsize = 8.65, bins = 7 7 7 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) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -349.17616 0 -218.32006 967.63656 144444.44 1000 232.72849 -205.93992 0 -85.639934 1482.9942 197280.81 Loop time of 1268.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.068 ns/day, 352.292 hours/ns, 0.788 timesteps/s 22.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1258.1 | 1258.1 | 1258.1 | 0.0 | 99.20 Neigh | 7.7175 | 7.7175 | 7.7175 | 0.0 | 0.61 Comm | 0.37818 | 0.37818 | 0.37818 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.7955 | 1.7955 | 1.7955 | 0.0 | 0.14 Other | | 0.2603 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12391 ave 12391 max 12391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.16017e+06 ave 1.16017e+06 max 1.16017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1160174 Ave neighs/atom = 290.043 Neighbor list builds = 14 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) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 232.72849 -205.93992 0 -85.639934 1482.9942 197280.81 2000 251.93815 -155.68451 0 -25.45483 710.13457 258849.65 Loop time of 2400.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 666.868 hours/ns, 0.417 timesteps/s 22.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2375.9 | 2375.9 | 2375.9 | 0.0 | 98.97 Neigh | 18.046 | 18.046 | 18.046 | 0.0 | 0.75 Comm | 1.5908 | 1.5908 | 1.5908 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 4.4288 | 4.4288 | 4.4288 | 0.0 | 0.18 Other | | 0.7202 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10749 ave 10749 max 10749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 857370 ave 857370 max 857370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 857370 Ave neighs/atom = 214.343 Neighbor list builds = 17 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) = 12.24 | 12.24 | 12.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 251.93815 -155.68451 0 -25.45483 710.13457 258849.65 3000 251.75549 -127.37283 0 2.7624298 446.94295 315998.23 Loop time of 1865.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 518.310 hours/ns, 0.536 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1848.2 | 1848.2 | 1848.2 | 0.0 | 99.05 Neigh | 12.388 | 12.388 | 12.388 | 0.0 | 0.66 Comm | 1.5985 | 1.5985 | 1.5985 | 0.0 | 0.09 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.0391 | 3.0391 | 3.0391 | 0.0 | 0.16 Other | | 0.7149 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9921 ave 9921 max 9921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 701988 ave 701988 max 701988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701988 Ave neighs/atom = 175.497 Neighbor list builds = 14 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) = 12.24 | 12.24 | 12.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 251.75549 -127.37283 0 2.7624298 446.94295 315998.23 4000 252.41017 -107.59024 0 22.883434 318.72217 375877.81 Loop time of 1554.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.056 ns/day, 431.715 hours/ns, 0.643 timesteps/s 22.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1536.1 | 1536.1 | 1536.1 | 0.0 | 98.84 Neigh | 10.098 | 10.098 | 10.098 | 0.0 | 0.65 Comm | 1.6815 | 1.6815 | 1.6815 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.8779 | 4.8779 | 4.8779 | 0.0 | 0.31 Other | | 1.372 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9109 ave 9109 max 9109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 585071 ave 585071 max 585071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585071 Ave neighs/atom = 146.268 Neighbor list builds = 14 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) = 12.24 | 12.24 | 12.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 252.41017 -107.59024 0 22.883434 318.72217 375877.81 5000 250.03046 -90.683811 0 38.559763 261.83119 441928.68 Loop time of 1323.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.065 ns/day, 367.548 hours/ns, 0.756 timesteps/s 21.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1306.7 | 1306.7 | 1306.7 | 0.0 | 98.75 Neigh | 9.2506 | 9.2506 | 9.2506 | 0.0 | 0.70 Comm | 1.2162 | 1.2162 | 1.2162 | 0.0 | 0.09 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 5.3685 | 5.3685 | 5.3685 | 0.0 | 0.41 Other | | 0.6485 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 493657 ave 493657 max 493657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 493657 Ave neighs/atom = 123.414 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 250.761149810088, Press = 261.914768602547 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.24 | 12.24 | 12.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 250.03046 -90.683811 0 38.559763 261.83119 441928.68 6000 255.19516 -78.094644 0 53.818624 210.43871 517408.43 Loop time of 1104.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.078 ns/day, 306.847 hours/ns, 0.905 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1088.3 | 1088.3 | 1088.3 | 0.0 | 98.52 Neigh | 8.5512 | 8.5512 | 8.5512 | 0.0 | 0.77 Comm | 1.6371 | 1.6371 | 1.6371 | 0.0 | 0.15 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.7794 | 4.7794 | 4.7794 | 0.0 | 0.43 Other | | 1.398 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7965 ave 7965 max 7965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 415456 ave 415456 max 415456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415456 Ave neighs/atom = 103.864 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 252.663346761372, Press = 238.061304922738 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.24 | 12.24 | 12.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 255.19516 -78.094644 0 53.818624 210.43871 517408.43 7000 253.89324 -68.21696 0 63.023329 178.63987 604497.34 Loop time of 921.225 on 1 procs for 1000 steps with 4000 atoms Performance: 0.094 ns/day, 255.896 hours/ns, 1.086 timesteps/s 22.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 906.04 | 906.04 | 906.04 | 0.0 | 98.35 Neigh | 7.0472 | 7.0472 | 7.0472 | 0.0 | 0.76 Comm | 1.223 | 1.223 | 1.223 | 0.0 | 0.13 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 6.061 | 6.061 | 6.061 | 0.0 | 0.66 Other | | 0.8542 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7491 ave 7491 max 7491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 354351 ave 354351 max 354351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354351 Ave neighs/atom = 88.5877 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 253.003581371402, Press = 219.214765752068 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.24 | 12.24 | 12.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 253.89324 -68.21696 0 63.023329 178.63987 604497.34 8000 252.62624 -58.654791 0 71.930573 159.21764 707507.6 Loop time of 719.289 on 1 procs for 1000 steps with 4000 atoms Performance: 0.120 ns/day, 199.802 hours/ns, 1.390 timesteps/s 24.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 703.86 | 703.86 | 703.86 | 0.0 | 97.86 Neigh | 5.6579 | 5.6579 | 5.6579 | 0.0 | 0.79 Comm | 0.99256 | 0.99256 | 0.99256 | 0.0 | 0.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 7.6416 | 7.6416 | 7.6416 | 0.0 | 1.06 Other | | 1.132 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 300375 ave 300375 max 300375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300375 Ave neighs/atom = 75.0938 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 253.112768733283, Press = 204.612726989359 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.24 | 12.24 | 12.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 252.62624 -58.654791 0 71.930573 159.21764 707507.6 9000 249.99986 -50.680011 0 78.547746 137.06172 827295.94 Loop time of 609.206 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 169.224 hours/ns, 1.641 timesteps/s 24.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 596.92 | 596.92 | 596.92 | 0.0 | 97.98 Neigh | 5.2071 | 5.2071 | 5.2071 | 0.0 | 0.85 Comm | 1.4184 | 1.4184 | 1.4184 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 4.8902 | 4.8902 | 4.8902 | 0.0 | 0.80 Other | | 0.7715 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6483 ave 6483 max 6483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254251 ave 254251 max 254251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254251 Ave neighs/atom = 63.5628 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 253.094499995278, Press = 191.1020400088 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.24 | 12.24 | 12.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 249.99986 -50.680011 0 78.547746 137.06172 827295.94 10000 252.60579 -43.881827 0 86.692964 120.7617 967013.28 Loop time of 512.389 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 142.330 hours/ns, 1.952 timesteps/s 25.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 501.32 | 501.32 | 501.32 | 0.0 | 97.84 Neigh | 4.8547 | 4.8547 | 4.8547 | 0.0 | 0.95 Comm | 0.93163 | 0.93163 | 0.93163 | 0.0 | 0.18 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 4.5713 | 4.5713 | 4.5713 | 0.0 | 0.89 Other | | 0.7139 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6032 ave 6032 max 6032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 216104 ave 216104 max 216104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216104 Ave neighs/atom = 54.026 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.071392687372, Press = 178.793546875163 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.25 | 12.25 | 12.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 252.60579 -43.881827 0 86.692964 120.7617 967013.28 11000 256.2076 -36.415876 0 96.020733 108.76199 1137409.5 Loop time of 413.701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.917 hours/ns, 2.417 timesteps/s 26.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 404.29 | 404.29 | 404.29 | 0.0 | 97.73 Neigh | 4.3654 | 4.3654 | 4.3654 | 0.0 | 1.06 Comm | 0.83554 | 0.83554 | 0.83554 | 0.0 | 0.20 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 3.3607 | 3.3607 | 3.3607 | 0.0 | 0.81 Other | | 0.844 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5624 ave 5624 max 5624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182239 ave 182239 max 182239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182239 Ave neighs/atom = 45.5598 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.213338801593, Press = 168.722821860426 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.25 | 12.25 | 12.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 256.2076 -36.415876 0 96.020733 108.76199 1137409.5 12000 253.09727 -31.68054 0 99.148304 94.246013 1332180.5 Loop time of 334.688 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 92.969 hours/ns, 2.988 timesteps/s 28.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 324.19 | 324.19 | 324.19 | 0.0 | 96.86 Neigh | 4.0312 | 4.0312 | 4.0312 | 0.0 | 1.20 Comm | 1.7733 | 1.7733 | 1.7733 | 0.0 | 0.53 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 4.0619 | 4.0619 | 4.0619 | 0.0 | 1.21 Other | | 0.6358 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5192 ave 5192 max 5192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154833 ave 154833 max 154833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154833 Ave neighs/atom = 38.7082 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 252.940643681505, Press = 158.562725658158 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.25 | 12.25 | 12.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 253.09727 -31.68054 0 99.148304 94.246013 1332180.5 13000 254.54956 -27.508198 0 104.07135 79.908639 1563256.6 Loop time of 296.117 on 1 procs for 1000 steps with 4000 atoms Performance: 0.292 ns/day, 82.255 hours/ns, 3.377 timesteps/s 27.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 285.92 | 285.92 | 285.92 | 0.0 | 96.55 Neigh | 4.007 | 4.007 | 4.007 | 0.0 | 1.35 Comm | 0.60014 | 0.60014 | 0.60014 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.7759 | 4.7759 | 4.7759 | 0.0 | 1.61 Other | | 0.8187 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130175 ave 130175 max 130175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130175 Ave neighs/atom = 32.5438 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 252.965962365613, Press = 149.467107041527 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.25 | 12.25 | 12.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 254.54956 -27.508198 0 104.07135 79.908639 1563256.6 14000 253.70863 -23.653421 0 107.49144 70.522509 1837208.6 Loop time of 231.672 on 1 procs for 1000 steps with 4000 atoms Performance: 0.373 ns/day, 64.353 hours/ns, 4.316 timesteps/s 29.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.35 | 219.35 | 219.35 | 0.0 | 94.68 Neigh | 3.77 | 3.77 | 3.77 | 0.0 | 1.63 Comm | 0.61884 | 0.61884 | 0.61884 | 0.0 | 0.27 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 6.8358 | 6.8358 | 6.8358 | 0.0 | 2.95 Other | | 1.094 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109468 ave 109468 max 109468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109468 Ave neighs/atom = 27.367 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 252.89398077849, Press = 141.159969063787 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.26 | 12.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 253.70863 -23.653421 0 107.49144 70.522509 1837208.6 15000 250.55566 -20.14046 0 109.3746 59.510784 2160832.3 Loop time of 202.234 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.176 hours/ns, 4.945 timesteps/s 28.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.63 | 193.63 | 193.63 | 0.0 | 95.75 Neigh | 3.2699 | 3.2699 | 3.2699 | 0.0 | 1.62 Comm | 0.49089 | 0.49089 | 0.49089 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.6216 | 3.6216 | 3.6216 | 0.0 | 1.79 Other | | 1.222 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4198 ave 4198 max 4198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92648 ave 92648 max 92648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92648 Ave neighs/atom = 23.162 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 252.830993401225, Press = 133.496602712756 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.26 | 12.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 250.55566 -20.14046 0 109.3746 59.510784 2160832.3 16000 252.4137 -17.518788 0 112.95671 49.171098 2540118 Loop time of 171.544 on 1 procs for 1000 steps with 4000 atoms Performance: 0.504 ns/day, 47.651 hours/ns, 5.829 timesteps/s 29.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.95 | 163.95 | 163.95 | 0.0 | 95.57 Neigh | 3.7415 | 3.7415 | 3.7415 | 0.0 | 2.18 Comm | 0.41017 | 0.41017 | 0.41017 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.6746 | 2.6746 | 2.6746 | 0.0 | 1.56 Other | | 0.7678 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3894 ave 3894 max 3894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78782 ave 78782 max 78782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78782 Ave neighs/atom = 19.6955 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.749110658543, Press = 126.361800153232 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.26 | 12.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 252.4137 -17.518788 0 112.95671 49.171098 2540118 17000 252.94461 -14.955597 0 115.79434 43.495064 2989003.5 Loop time of 142.828 on 1 procs for 1000 steps with 4000 atoms Performance: 0.605 ns/day, 39.674 hours/ns, 7.001 timesteps/s 30.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.6 | 135.6 | 135.6 | 0.0 | 94.94 Neigh | 3.2048 | 3.2048 | 3.2048 | 0.0 | 2.24 Comm | 0.31927 | 0.31927 | 0.31927 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.3406 | 3.3406 | 3.3406 | 0.0 | 2.34 Other | | 0.3596 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66498 ave 66498 max 66498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66498 Ave neighs/atom = 16.6245 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.820558606536, Press = 119.810963939976 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.27 | 12.27 | 12.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 252.94461 -14.955597 0 115.79434 43.495064 2989003.5 18000 255.15571 -12.482023 0 119.41085 38.58396 3519123.5 Loop time of 121.439 on 1 procs for 1000 steps with 4000 atoms Performance: 0.711 ns/day, 33.733 hours/ns, 8.235 timesteps/s 30.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.05 | 114.05 | 114.05 | 0.0 | 93.92 Neigh | 3.0287 | 3.0287 | 3.0287 | 0.0 | 2.49 Comm | 0.71165 | 0.71165 | 0.71165 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.2117 | 3.2117 | 3.2117 | 0.0 | 2.64 Other | | 0.4332 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3447 ave 3447 max 3447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56685 ave 56685 max 56685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56685 Ave neighs/atom = 14.1713 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 252.739867759741, Press = 113.756051743794 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.27 | 12.27 | 12.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 255.15571 -12.482023 0 119.41085 38.58396 3519123.5 19000 253.09767 -10.78025 0 120.0488 32.035238 4147183.3 Loop time of 104.644 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.068 hours/ns, 9.556 timesteps/s 30.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.886 | 97.886 | 97.886 | 0.0 | 93.54 Neigh | 3.1521 | 3.1521 | 3.1521 | 0.0 | 3.01 Comm | 0.4267 | 0.4267 | 0.4267 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.7178 | 2.7178 | 2.7178 | 0.0 | 2.60 Other | | 0.4604 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47717 ave 47717 max 47717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47717 Ave neighs/atom = 11.9292 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.748529258914, Press = 108.160028476702 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.28 | 12.28 | 12.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 253.09767 -10.78025 0 120.0488 32.035238 4147183.3 20000 256.55205 -9.0900467 0 123.52461 27.604004 4885919.2 Loop time of 87.0631 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.184 hours/ns, 11.486 timesteps/s 31.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.2 | 80.2 | 80.2 | 0.0 | 92.12 Neigh | 2.3733 | 2.3733 | 2.3733 | 0.0 | 2.73 Comm | 0.84007 | 0.84007 | 0.84007 | 0.0 | 0.96 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 3.2455 | 3.2455 | 3.2455 | 0.0 | 3.73 Other | | 0.404 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40324 ave 40324 max 40324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40324 Ave neighs/atom = 10.081 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.698977390797, Press = 102.966983721248 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.29 | 12.29 | 12.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 256.55205 -9.0900467 0 123.52461 27.604004 4885919.2 21000 256.24608 -7.730511 0 124.72599 23.872066 5753575.9 Loop time of 79.7612 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.156 hours/ns, 12.537 timesteps/s 29.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.695 | 70.695 | 70.695 | 0.0 | 88.63 Neigh | 2.6896 | 2.6896 | 2.6896 | 0.0 | 3.37 Comm | 0.45148 | 0.45148 | 0.45148 | 0.0 | 0.57 Output | 0.022613 | 0.022613 | 0.022613 | 0.0 | 0.03 Modify | 5.4158 | 5.4158 | 5.4158 | 0.0 | 6.79 Other | | 0.4869 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2815 ave 2815 max 2815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33989 ave 33989 max 33989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33989 Ave neighs/atom = 8.49725 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.725713546264, Press = 98.1437616748247 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.29 | 12.29 | 12.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 256.24608 -7.730511 0 124.72599 23.872066 5753575.9 22000 249.88364 -6.3428561 0 122.82482 20.073081 6778626.8 Loop time of 65.0653 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.074 hours/ns, 15.369 timesteps/s 31.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.181 | 59.181 | 59.181 | 0.0 | 90.96 Neigh | 2.293 | 2.293 | 2.293 | 0.0 | 3.52 Comm | 0.63529 | 0.63529 | 0.63529 | 0.0 | 0.98 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.774 | 2.774 | 2.774 | 0.0 | 4.26 Other | | 0.1819 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2623 ave 2623 max 2623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28499 ave 28499 max 28499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28499 Ave neighs/atom = 7.12475 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 252.727337093201, Press = 93.6727117455338 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.3 | 12.3 | 12.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 249.88364 -6.3428561 0 122.82482 20.073081 6778626.8 23000 251.60986 -5.5318966 0 124.52809 17.079408 7977884.4 Loop time of 54.5535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.154 hours/ns, 18.331 timesteps/s 32.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.07 | 49.07 | 49.07 | 0.0 | 89.95 Neigh | 1.9076 | 1.9076 | 1.9076 | 0.0 | 3.50 Comm | 0.62611 | 0.62611 | 0.62611 | 0.0 | 1.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.6341 | 2.6341 | 2.6341 | 0.0 | 4.83 Other | | 0.3157 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2461 ave 2461 max 2461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24296 ave 24296 max 24296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24296 Ave neighs/atom = 6.074 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.698804811302, Press = 89.5120420367386 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.32 | 12.32 | 12.32 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 251.60986 -5.5318966 0 124.52809 17.079408 7977884.4 24000 253.7769 -4.5686758 0 126.61148 14.706225 9393162.5 Loop time of 49.2805 on 1 procs for 1000 steps with 4000 atoms Performance: 1.753 ns/day, 13.689 hours/ns, 20.292 timesteps/s 31.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.827 | 42.827 | 42.827 | 0.0 | 86.90 Neigh | 2.1207 | 2.1207 | 2.1207 | 0.0 | 4.30 Comm | 0.16021 | 0.16021 | 0.16021 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.4216 | 3.4216 | 3.4216 | 0.0 | 6.94 Other | | 0.7512 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2343 ave 2343 max 2343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20388 ave 20388 max 20388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20388 Ave neighs/atom = 5.097 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 252.704026430347, Press = 85.6497635026585 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.33 | 12.33 | 12.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 253.7769 -4.5686758 0 126.61148 14.706225 9393162.5 25000 252.79466 -4.1021866 0 126.57024 12.416956 11061050 Loop time of 44.9111 on 1 procs for 1000 steps with 4000 atoms Performance: 1.924 ns/day, 12.475 hours/ns, 22.266 timesteps/s 30.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.867 | 38.867 | 38.867 | 0.0 | 86.54 Neigh | 1.8674 | 1.8674 | 1.8674 | 0.0 | 4.16 Comm | 0.20007 | 0.20007 | 0.20007 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.5075 | 3.5075 | 3.5075 | 0.0 | 7.81 Other | | 0.4691 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2218 ave 2218 max 2218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17350 ave 17350 max 17350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17350 Ave neighs/atom = 4.3375 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.711972457974, Press = 82.0576808920781 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.34 | 12.34 | 12.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 252.79466 -4.1021866 0 126.57024 12.416956 11061050 26000 255.24855 -3.5416465 0 128.39922 10.634186 13019630 Loop time of 38.3401 on 1 procs for 1000 steps with 4000 atoms Performance: 2.254 ns/day, 10.650 hours/ns, 26.082 timesteps/s 31.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.005 | 33.005 | 33.005 | 0.0 | 86.09 Neigh | 1.7957 | 1.7957 | 1.7957 | 0.0 | 4.68 Comm | 0.36926 | 0.36926 | 0.36926 | 0.0 | 0.96 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.7111 | 2.7111 | 2.7111 | 0.0 | 7.07 Other | | 0.4587 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2052 ave 2052 max 2052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 3.656 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 252.703130813996, Press = 78.7107505784033 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.36 | 12.36 | 12.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 255.24855 -3.5416465 0 128.39922 10.634186 13019630 27000 251.97499 -2.9971542 0 127.25157 8.9379097 15329666 Loop time of 34.2161 on 1 procs for 1000 steps with 4000 atoms Performance: 2.525 ns/day, 9.504 hours/ns, 29.226 timesteps/s 30.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.838 | 28.838 | 28.838 | 0.0 | 84.28 Neigh | 1.6879 | 1.6879 | 1.6879 | 0.0 | 4.93 Comm | 0.099507 | 0.099507 | 0.099507 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.3876 | 3.3876 | 3.3876 | 0.0 | 9.90 Other | | 0.2029 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1882 ave 1882 max 1882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12317 ave 12317 max 12317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12317 Ave neighs/atom = 3.07925 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 252.76249035595, Press = 75.5921155021514 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.38 | 12.38 | 12.38 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 251.97499 -2.9971542 0 127.25157 8.9379097 15329666 28000 257.3316 -2.5012539 0 130.51636 7.819586 18029464 Loop time of 27.253 on 1 procs for 1000 steps with 4000 atoms Performance: 3.170 ns/day, 7.570 hours/ns, 36.693 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.254 | 22.254 | 22.254 | 0.0 | 81.66 Neigh | 1.2503 | 1.2503 | 1.2503 | 0.0 | 4.59 Comm | 0.36747 | 0.36747 | 0.36747 | 0.0 | 1.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 3.2219 | 3.2219 | 3.2219 | 0.0 | 11.82 Other | | 0.1596 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1766 ave 1766 max 1766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10382 ave 10382 max 10382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10382 Ave neighs/atom = 2.5955 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 252.768660345908, Press = 72.6782464668994 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.41 | 12.41 | 12.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 257.3316 -2.5012539 0 130.51636 7.819586 18029464 29000 250.77585 -2.0513636 0 127.57751 6.5142912 21208120 Loop time of 26.7979 on 1 procs for 1000 steps with 4000 atoms Performance: 3.224 ns/day, 7.444 hours/ns, 37.316 timesteps/s 31.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.642 | 21.642 | 21.642 | 0.0 | 80.76 Neigh | 1.2579 | 1.2579 | 1.2579 | 0.0 | 4.69 Comm | 0.3345 | 0.3345 | 0.3345 | 0.0 | 1.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.2566 | 3.2566 | 3.2566 | 0.0 | 12.15 Other | | 0.3067 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1691 ave 1691 max 1691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8834 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8834 Ave neighs/atom = 2.2085 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 252.786729530644, Press = 69.9558067603813 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.47 | 12.47 | 12.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 250.77585 -2.0513636 0 127.57751 6.5142912 21208120 30000 251.20724 -1.70721 0 128.14466 5.5077586 24926772 Loop time of 23.442 on 1 procs for 1000 steps with 4000 atoms Performance: 3.686 ns/day, 6.512 hours/ns, 42.659 timesteps/s 31.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.568 | 17.568 | 17.568 | 0.0 | 74.94 Neigh | 1.4012 | 1.4012 | 1.4012 | 0.0 | 5.98 Comm | 0.21495 | 0.21495 | 0.21495 | 0.0 | 0.92 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.8913 | 3.8913 | 3.8913 | 0.0 | 16.60 Other | | 0.3666 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1556 ave 1556 max 1556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7552 ave 7552 max 7552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7552 Ave neighs/atom = 1.888 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 252.802621958385, Press = 67.4077040171651 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.47 | 12.47 | 12.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 251.20724 -1.70721 0 128.14466 5.5077586 24926772 31000 252.47304 -1.6952059 0 128.81097 4.7166931 29302134 Loop time of 21.4044 on 1 procs for 1000 steps with 4000 atoms Performance: 4.037 ns/day, 5.946 hours/ns, 46.719 timesteps/s 31.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.361 | 15.361 | 15.361 | 0.0 | 71.76 Neigh | 1.6425 | 1.6425 | 1.6425 | 0.0 | 7.67 Comm | 0.28392 | 0.28392 | 0.28392 | 0.0 | 1.33 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 3.7835 | 3.7835 | 3.7835 | 0.0 | 17.68 Other | | 0.3336 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1449 ave 1449 max 1449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6481 ave 6481 max 6481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6481 Ave neighs/atom = 1.62025 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 252.81457219268, Press = 65.0215862978917 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.49 | 12.49 | 12.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 252.47304 -1.6952059 0 128.81097 4.7166931 29302134 32000 255.59401 -1.5419976 0 130.57744 4.0483036 34429772 Loop time of 18.5941 on 1 procs for 1000 steps with 4000 atoms Performance: 4.647 ns/day, 5.165 hours/ns, 53.780 timesteps/s 32.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.91 | 13.91 | 13.91 | 0.0 | 74.81 Neigh | 1.2401 | 1.2401 | 1.2401 | 0.0 | 6.67 Comm | 0.3601 | 0.3601 | 0.3601 | 0.0 | 1.94 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.8401 | 2.8401 | 2.8401 | 0.0 | 15.27 Other | | 0.2437 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5501 Ave neighs/atom = 1.37525 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 252.823840384707, Press = 62.7832707865701 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.53 | 12.53 | 12.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 255.59401 -1.5419976 0 130.57744 4.0483036 34429772 33000 254.44396 -1.2754241 0 130.24954 3.4569616 40446274 Loop time of 16.6388 on 1 procs for 1000 steps with 4000 atoms Performance: 5.193 ns/day, 4.622 hours/ns, 60.101 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.319 | 11.319 | 11.319 | 0.0 | 68.03 Neigh | 1.2116 | 1.2116 | 1.2116 | 0.0 | 7.28 Comm | 0.20932 | 0.20932 | 0.20932 | 0.0 | 1.26 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 3.1382 | 3.1382 | 3.1382 | 0.0 | 18.86 Other | | 0.761 | | | 4.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1297 ave 1297 max 1297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4538 ave 4538 max 4538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4538 Ave neighs/atom = 1.1345 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 252.834308656881, Press = 60.6814472091018 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.58 | 12.58 | 12.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 254.44396 -1.2754241 0 130.24954 3.4569616 40446274 34000 251.60652 -1.022578 0 129.03568 2.9030245 47508609 Loop time of 15.1346 on 1 procs for 1000 steps with 4000 atoms Performance: 5.709 ns/day, 4.204 hours/ns, 66.074 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.472 | 11.472 | 11.472 | 0.0 | 75.80 Neigh | 1.0545 | 1.0545 | 1.0545 | 0.0 | 6.97 Comm | 0.21284 | 0.21284 | 0.21284 | 0.0 | 1.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 2.1772 | 2.1772 | 2.1772 | 0.0 | 14.39 Other | | 0.2176 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1240 ave 1240 max 1240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3809 Ave neighs/atom = 0.95225 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 252.845283575022, Press = 58.7052804377069 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.62 | 12.62 | 12.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 251.60652 -1.022578 0 129.03568 2.9030245 47508609 35000 251.47179 -0.87264396 0 129.11597 2.4596803 55771075 Loop time of 13.8432 on 1 procs for 1000 steps with 4000 atoms Performance: 6.241 ns/day, 3.845 hours/ns, 72.237 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4807 | 9.4807 | 9.4807 | 0.0 | 68.49 Neigh | 1.0984 | 1.0984 | 1.0984 | 0.0 | 7.93 Comm | 0.41653 | 0.41653 | 0.41653 | 0.0 | 3.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.4908 | 2.4908 | 2.4908 | 0.0 | 17.99 Other | | 0.3567 | | | 2.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1169 ave 1169 max 1169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3293 ave 3293 max 3293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3293 Ave neighs/atom = 0.82325 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 252.838896091271, Press = 56.8446009722495 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.7 | 12.7 | 12.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 251.47179 -0.87264396 0 129.11597 2.4596803 55771075 36000 253.9837 -0.65915378 0 130.6279 2.1406756 65441016 Loop time of 13.6034 on 1 procs for 1000 steps with 4000 atoms Performance: 6.351 ns/day, 3.779 hours/ns, 73.511 timesteps/s 32.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7918 | 8.7918 | 8.7918 | 0.0 | 64.63 Neigh | 1.763 | 1.763 | 1.763 | 0.0 | 12.96 Comm | 0.012381 | 0.012381 | 0.012381 | 0.0 | 0.09 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 2.7527 | 2.7527 | 2.7527 | 0.0 | 20.24 Other | | 0.2835 | | | 2.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1089 ave 1089 max 1089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2855 ave 2855 max 2855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2855 Ave neighs/atom = 0.71375 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 252.826443951431, Press = 55.0906696376259 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.76 | 12.76 | 12.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 253.9837 -0.65915378 0 130.6279 2.1406756 65441016 37000 255.30699 -0.67527452 0 131.2958 1.8306918 76823935 Loop time of 13.4651 on 1 procs for 1000 steps with 4000 atoms Performance: 6.417 ns/day, 3.740 hours/ns, 74.266 timesteps/s 32.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0857 | 9.0857 | 9.0857 | 0.0 | 67.48 Neigh | 1.3043 | 1.3043 | 1.3043 | 0.0 | 9.69 Comm | 0.12357 | 0.12357 | 0.12357 | 0.0 | 0.92 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 2.5981 | 2.5981 | 2.5981 | 0.0 | 19.29 Other | | 0.3533 | | | 2.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1041 ave 1041 max 1041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2469 ave 2469 max 2469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2469 Ave neighs/atom = 0.61725 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 252.84566458242, Press = 53.4359304804942 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 255.30699 -0.67527452 0 131.2958 1.8306918 76823935 38000 249.19355 -0.56401176 0 128.24695 1.5211893 90125383 Loop time of 12.3642 on 1 procs for 1000 steps with 4000 atoms Performance: 6.988 ns/day, 3.435 hours/ns, 80.879 timesteps/s 32.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4307 | 7.4307 | 7.4307 | 0.0 | 60.10 Neigh | 1.5017 | 1.5017 | 1.5017 | 0.0 | 12.15 Comm | 0.17062 | 0.17062 | 0.17062 | 0.0 | 1.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.0005 | 3.0005 | 3.0005 | 0.0 | 24.27 Other | | 0.2606 | | | 2.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2119 ave 2119 max 2119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2119 Ave neighs/atom = 0.52975 Neighbor list builds = 43 Dangerous builds = 0 flag: Temp = 252.862604415237, Press = 51.8721823044382 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.93 | 12.93 | 12.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 249.19355 -0.56401176 0 128.24695 1.5211893 90125383 39000 253.26292 -0.39094941 0 130.52352 1.3210544 1.0571307e+08 Loop time of 11.8084 on 1 procs for 1000 steps with 4000 atoms Performance: 7.317 ns/day, 3.280 hours/ns, 84.685 timesteps/s 31.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1274 | 7.1274 | 7.1274 | 0.0 | 60.36 Neigh | 1.4258 | 1.4258 | 1.4258 | 0.0 | 12.07 Comm | 0.16587 | 0.16587 | 0.16587 | 0.0 | 1.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.8117 | 2.8117 | 2.8117 | 0.0 | 23.81 Other | | 0.2776 | | | 2.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 940 ave 940 max 940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1794 ave 1794 max 1794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1794 Ave neighs/atom = 0.4485 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 252.876665826244, Press = 50.3930057972752 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.05 | 13.05 | 13.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 253.26292 -0.39094941 0 130.52352 1.3210544 1.0571307e+08 40000 253.11001 -0.33979678 0 130.49563 1.1297737 1.2389064e+08 Loop time of 11.1602 on 1 procs for 1000 steps with 4000 atoms Performance: 7.742 ns/day, 3.100 hours/ns, 89.604 timesteps/s 32.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7422 | 5.7422 | 5.7422 | 0.0 | 51.45 Neigh | 1.8645 | 1.8645 | 1.8645 | 0.0 | 16.71 Comm | 0.21105 | 0.21105 | 0.21105 | 0.0 | 1.89 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 2.9427 | 2.9427 | 2.9427 | 0.0 | 26.37 Other | | 0.3996 | | | 3.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1541 ave 1541 max 1541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541 Ave neighs/atom = 0.38525 Neighbor list builds = 46 Dangerous builds = 0 flag: Temp = 252.856985541893, Press = 48.991921092998 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.18 | 13.18 | 13.18 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 253.11001 -0.33979678 0 130.49563 1.1297737 1.2389064e+08 41000 248.09851 -0.35719773 0 127.88773 0.94128788 1.4524166e+08 Loop time of 10.3995 on 1 procs for 1000 steps with 4000 atoms Performance: 8.308 ns/day, 2.889 hours/ns, 96.158 timesteps/s 32.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0858 | 5.0858 | 5.0858 | 0.0 | 48.90 Neigh | 1.6132 | 1.6132 | 1.6132 | 0.0 | 15.51 Comm | 0.076009 | 0.076009 | 0.076009 | 0.0 | 0.73 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 3.469 | 3.469 | 3.469 | 0.0 | 33.36 Other | | 0.1555 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 846 ave 846 max 846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1286 ave 1286 max 1286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1286 Ave neighs/atom = 0.3215 Neighbor list builds = 48 Dangerous builds = 0 flag: Temp = 252.872205848573, Press = 47.6636409685075 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.32 | 13.32 | 13.32 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 248.09851 -0.35719773 0 127.88773 0.94128788 1.4524166e+08 42000 251.48506 -0.25131851 0 129.74416 0.81583387 1.7013909e+08 Loop time of 9.76745 on 1 procs for 1000 steps with 4000 atoms Performance: 8.846 ns/day, 2.713 hours/ns, 102.381 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0669 | 5.0669 | 5.0669 | 0.0 | 51.87 Neigh | 1.4971 | 1.4971 | 1.4971 | 0.0 | 15.33 Comm | 0.01035 | 0.01035 | 0.01035 | 0.0 | 0.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.0301 | 3.0301 | 3.0301 | 0.0 | 31.02 Other | | 0.1631 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 802 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1087 ave 1087 max 1087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1087 Ave neighs/atom = 0.27175 Neighbor list builds = 50 Dangerous builds = 0 flag: Temp = 252.87109923534, Press = 46.4028092805303 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.54 | 13.54 | 13.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 251.48506 -0.25131851 0 129.74416 0.81583387 1.7013909e+08 43000 254.14696 -0.23901683 0 131.13242 0.70201276 1.993305e+08 Loop time of 9.18305 on 1 procs for 1000 steps with 4000 atoms Performance: 9.409 ns/day, 2.551 hours/ns, 108.896 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5014 | 4.5014 | 4.5014 | 0.0 | 49.02 Neigh | 1.5121 | 1.5121 | 1.5121 | 0.0 | 16.47 Comm | 0.24255 | 0.24255 | 0.24255 | 0.0 | 2.64 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 2.7538 | 2.7538 | 2.7538 | 0.0 | 29.99 Other | | 0.1732 | | | 1.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 911 ave 911 max 911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 911 Ave neighs/atom = 0.22775 Neighbor list builds = 52 Dangerous builds = 0 flag: Temp = 252.886961690863, Press = 45.2048134571044 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.71 | 13.71 | 13.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 254.14696 -0.23901683 0 131.13242 0.70201276 1.993305e+08 44000 253.47053 -0.22025174 0 130.80154 0.59916694 2.3342468e+08 Loop time of 9.11369 on 1 procs for 1000 steps with 4000 atoms Performance: 9.480 ns/day, 2.532 hours/ns, 109.725 timesteps/s 32.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3673 | 4.3673 | 4.3673 | 0.0 | 47.92 Neigh | 1.4862 | 1.4862 | 1.4862 | 0.0 | 16.31 Comm | 0.18525 | 0.18525 | 0.18525 | 0.0 | 2.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 2.6716 | 2.6716 | 2.6716 | 0.0 | 29.31 Other | | 0.4033 | | | 4.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 735 ave 735 max 735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802 Ave neighs/atom = 0.2005 Neighbor list builds = 55 Dangerous builds = 0 flag: Temp = 252.884196477474, Press = 44.0652181960483 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.97 | 13.97 | 13.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 253.47053 -0.22025174 0 130.80154 0.59916694 2.3342468e+08 45000 258.97185 -0.12724213 0 133.73824 0.52295214 2.7332157e+08 Loop time of 6.82974 on 1 procs for 1000 steps with 4000 atoms Performance: 12.651 ns/day, 1.897 hours/ns, 146.418 timesteps/s 44.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8308 | 2.8308 | 2.8308 | 0.0 | 41.45 Neigh | 1.3631 | 1.3631 | 1.3631 | 0.0 | 19.96 Comm | 0.18163 | 0.18163 | 0.18163 | 0.0 | 2.66 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.0411 | 2.0411 | 2.0411 | 0.0 | 29.88 Other | | 0.4131 | | | 6.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 685 ave 685 max 685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632 ave 632 max 632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632 Ave neighs/atom = 0.158 Neighbor list builds = 58 Dangerous builds = 0 flag: Temp = 252.898206479549, Press = 42.9801407617647 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 258.97185 -0.12724213 0 133.73824 0.52295214 2.7332157e+08 46000 255.13748 -0.10330867 0 131.78015 0.44023857 3.1998922e+08 Loop time of 8.88527 on 1 procs for 1000 steps with 4000 atoms Performance: 9.724 ns/day, 2.468 hours/ns, 112.546 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4502 | 3.4502 | 3.4502 | 0.0 | 38.83 Neigh | 1.9707 | 1.9707 | 1.9707 | 0.0 | 22.18 Comm | 0.076643 | 0.076643 | 0.076643 | 0.0 | 0.86 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.8457 | 2.8457 | 2.8457 | 0.0 | 32.03 Other | | 0.542 | | | 6.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 651 ave 651 max 651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558 ave 558 max 558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558 Ave neighs/atom = 0.1395 Neighbor list builds = 61 Dangerous builds = 0 flag: Temp = 252.910462859409, Press = 41.945902244945 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.57 | 14.57 | 14.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 255.13748 -0.10330867 0 131.78015 0.44023857 3.1998922e+08 47000 253.13382 -0.098884177 0 130.74885 0.37332312 3.7441628e+08 Loop time of 7.94103 on 1 procs for 1000 steps with 4000 atoms Performance: 10.880 ns/day, 2.206 hours/ns, 125.928 timesteps/s 37.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9756 | 2.9756 | 2.9756 | 0.0 | 37.47 Neigh | 1.3482 | 1.3482 | 1.3482 | 0.0 | 16.98 Comm | 0.18514 | 0.18514 | 0.18514 | 0.0 | 2.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 2.8105 | 2.8105 | 2.8105 | 0.0 | 35.39 Other | | 0.6216 | | | 7.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 617 ave 617 max 617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 465 ave 465 max 465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465 Ave neighs/atom = 0.11625 Neighbor list builds = 62 Dangerous builds = 0 flag: Temp = 252.904401633467, Press = 40.9591375223687 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.92 | 14.92 | 14.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 253.13382 -0.098884177 0 130.74885 0.37332312 3.7441628e+08 48000 255.58004 -0.08511624 0 132.0271 0.32193519 4.3817763e+08 Loop time of 8.82063 on 1 procs for 1000 steps with 4000 atoms Performance: 9.795 ns/day, 2.450 hours/ns, 113.371 timesteps/s 32.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5052 | 2.5052 | 2.5052 | 0.0 | 28.40 Neigh | 2.4303 | 2.4303 | 2.4303 | 0.0 | 27.55 Comm | 0.099115 | 0.099115 | 0.099115 | 0.0 | 1.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.1 | 3.1 | 3.1 | 0.0 | 35.14 Other | | 0.6861 | | | 7.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 581 ave 581 max 581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388 ave 388 max 388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388 Ave neighs/atom = 0.097 Neighbor list builds = 66 Dangerous builds = 0 flag: Temp = 252.925248232782, Press = 40.0168438216842 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.3 | 15.3 | 15.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 255.58004 -0.08511624 0 132.0271 0.32193519 4.3817763e+08 49000 253.10628 -0.072969008 0 130.76053 0.27236157 5.125236e+08 Loop time of 6.27863 on 1 procs for 1000 steps with 4000 atoms Performance: 13.761 ns/day, 1.744 hours/ns, 159.270 timesteps/s 47.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8896 | 1.8896 | 1.8896 | 0.0 | 30.10 Neigh | 2.0875 | 2.0875 | 2.0875 | 0.0 | 33.25 Comm | 0.088479 | 0.088479 | 0.088479 | 0.0 | 1.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.1333 | 2.1333 | 2.1333 | 0.0 | 33.98 Other | | 0.07973 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 553 ave 553 max 553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 333 ave 333 max 333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333 Ave neighs/atom = 0.08325 Neighbor list builds = 70 Dangerous builds = 0 flag: Temp = 252.923624887492, Press = 39.1161171388928 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.82 | 15.82 | 15.82 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 253.10628 -0.072969008 0 130.76053 0.27236157 5.125236e+08 50000 250.26934 -0.032841649 0 129.33421 0.23166997 5.9944398e+08 Loop time of 8.92906 on 1 procs for 1000 steps with 4000 atoms Performance: 9.676 ns/day, 2.480 hours/ns, 111.994 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4047 | 2.4047 | 2.4047 | 0.0 | 26.93 Neigh | 2.9295 | 2.9295 | 2.9295 | 0.0 | 32.81 Comm | 0.074513 | 0.074513 | 0.074513 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.1638 | 3.1638 | 3.1638 | 0.0 | 35.43 Other | | 0.3565 | | | 3.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 523 ave 523 max 523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309 ave 309 max 309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309 Ave neighs/atom = 0.07725 Neighbor list builds = 72 Dangerous builds = 0 flag: Temp = 252.933474305461, Press = 38.2543971247559 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.4 | 16.4 | 16.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 250.26934 -0.032841649 0 129.33421 0.23166997 5.9944398e+08 51000 254.29072 -0.050486278 0 131.39527 0.20014746 7.00824e+08 Loop time of 10.9681 on 1 procs for 1000 steps with 4000 atoms Performance: 7.877 ns/day, 3.047 hours/ns, 91.174 timesteps/s 27.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.671 | 2.671 | 2.671 | 0.0 | 24.35 Neigh | 3.0181 | 3.0181 | 3.0181 | 0.0 | 27.52 Comm | 0.1683 | 0.1683 | 0.1683 | 0.0 | 1.53 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.9897 | 3.9897 | 3.9897 | 0.0 | 36.38 Other | | 1.121 | | | 10.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 488 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263 ave 263 max 263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263 Ave neighs/atom = 0.06575 Neighbor list builds = 76 Dangerous builds = 0 flag: Temp = 252.937409138826, Press = 37.4292647766479 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.03 | 17.03 | 17.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 254.29072 -0.050486278 0 131.39527 0.20014746 7.00824e+08 52000 249.51602 -0.04779326 0 128.92986 0.16811637 8.1919194e+08 Loop time of 8.21985 on 1 procs for 1000 steps with 4000 atoms Performance: 10.511 ns/day, 2.283 hours/ns, 121.657 timesteps/s 38.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4037 | 2.4037 | 2.4037 | 0.0 | 29.24 Neigh | 3.0192 | 3.0192 | 3.0192 | 0.0 | 36.73 Comm | 0.18905 | 0.18905 | 0.18905 | 0.0 | 2.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 2.2837 | 2.2837 | 2.2837 | 0.0 | 27.78 Other | | 0.3242 | | | 3.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 453 ave 453 max 453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211 ave 211 max 211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211 Ave neighs/atom = 0.05275 Neighbor list builds = 78 Dangerous builds = 0 flag: Temp = 252.938507894832, Press = 36.6385035634062 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.88 | 17.88 | 17.88 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 249.51602 -0.04779326 0 128.92986 0.16811637 8.1919194e+08 53000 254.2877 -0.033548204 0 131.41064 0.14658848 9.5723097e+08 Loop time of 9.07755 on 1 procs for 1000 steps with 4000 atoms Performance: 9.518 ns/day, 2.522 hours/ns, 110.162 timesteps/s 35.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2045 | 2.2045 | 2.2045 | 0.0 | 24.29 Neigh | 3.4283 | 3.4283 | 3.4283 | 0.0 | 37.77 Comm | 0.074399 | 0.074399 | 0.074399 | 0.0 | 0.82 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.0922 | 3.0922 | 3.0922 | 0.0 | 34.06 Other | | 0.2781 | | | 3.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 419 ave 419 max 419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 0.042 Neighbor list builds = 83 Dangerous builds = 0 flag: Temp = 252.941696116564, Press = 35.8800705057576 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.66 | 18.66 | 18.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 254.2877 -0.033548204 0 131.41064 0.14658848 9.5723097e+08 54000 249.99381 -0.0096664328 0 129.21497 0.1233694 1.1185676e+09 Loop time of 9.82634 on 1 procs for 1000 steps with 4000 atoms Performance: 8.793 ns/day, 2.730 hours/ns, 101.767 timesteps/s 33.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6405 | 2.6405 | 2.6405 | 0.0 | 26.87 Neigh | 3.8143 | 3.8143 | 3.8143 | 0.0 | 38.82 Comm | 0.19268 | 0.19268 | 0.19268 | 0.0 | 1.96 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 3.0355 | 3.0355 | 3.0355 | 0.0 | 30.89 Other | | 0.1434 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125 ave 125 max 125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125 Ave neighs/atom = 0.03125 Neighbor list builds = 87 Dangerous builds = 0 flag: Temp = 252.950337812851, Press = 35.1520697319873 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.23 | 20.23 | 20.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 249.99381 -0.0096664328 0 129.21497 0.1233694 1.1185676e+09 55000 252.8222 -0.016137246 0 130.67052 0.10689922 1.3067618e+09 Loop time of 10.4337 on 1 procs for 1000 steps with 4000 atoms Performance: 8.281 ns/day, 2.898 hours/ns, 95.843 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.881 | 2.881 | 2.881 | 0.0 | 27.61 Neigh | 4.4093 | 4.4093 | 4.4093 | 0.0 | 42.26 Comm | 0.078309 | 0.078309 | 0.078309 | 0.0 | 0.75 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 2.7593 | 2.7593 | 2.7593 | 0.0 | 26.45 Other | | 0.3058 | | | 2.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 368 ave 368 max 368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110 ave 110 max 110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110 Ave neighs/atom = 0.0275 Neighbor list builds = 90 Dangerous builds = 0 flag: Temp = 252.960737006172, Press = 34.4527440039625 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21 | 21 | 21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 252.8222 -0.016137246 0 130.67052 0.10689922 1.3067618e+09 56000 255.66238 -0.019286618 0 132.13549 0.092457975 1.5261678e+09 Loop time of 11.4063 on 1 procs for 1000 steps with 4000 atoms Performance: 7.575 ns/day, 3.168 hours/ns, 87.671 timesteps/s 32.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2433 | 2.2433 | 2.2433 | 0.0 | 19.67 Neigh | 5.2844 | 5.2844 | 5.2844 | 0.0 | 46.33 Comm | 0.20908 | 0.20908 | 0.20908 | 0.0 | 1.83 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.3267 | 3.3267 | 3.3267 | 0.0 | 29.17 Other | | 0.3427 | | | 3.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 345 ave 345 max 345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108 Ave neighs/atom = 0.027 Neighbor list builds = 94 Dangerous builds = 41 flag: Temp = 252.966486017206, Press = 33.7804604006204 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.47 | 22.47 | 22.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 255.66238 -0.019286618 0 132.13549 0.092457975 1.5261678e+09 57000 249.55778 -0.034617618 0 128.96462 0.077306474 1.7821426e+09 Loop time of 12.0762 on 1 procs for 1000 steps with 4000 atoms Performance: 7.155 ns/day, 3.354 hours/ns, 82.808 timesteps/s 32.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4779 | 2.4779 | 2.4779 | 0.0 | 20.52 Neigh | 5.8391 | 5.8391 | 5.8391 | 0.0 | 48.35 Comm | 0.14809 | 0.14809 | 0.14809 | 0.0 | 1.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.3546 | 3.3546 | 3.3546 | 0.0 | 27.78 Other | | 0.2564 | | | 2.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 0.02 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.970335570944, Press = 33.1337106180548 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.35 | 24.35 | 24.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 249.55778 -0.034617618 0 128.96462 0.077306474 1.7821426e+09 58000 252.1103 -0.019346017 0 130.29932 0.066884816 2.0806247e+09 Loop time of 12.8752 on 1 procs for 1000 steps with 4000 atoms Performance: 6.711 ns/day, 3.576 hours/ns, 77.668 timesteps/s 32.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6373 | 2.6373 | 2.6373 | 0.0 | 20.48 Neigh | 6.7125 | 6.7125 | 6.7125 | 0.0 | 52.13 Comm | 0.14499 | 0.14499 | 0.14499 | 0.0 | 1.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.1651 | 3.1651 | 3.1651 | 0.0 | 24.58 Other | | 0.2153 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 312 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65 ave 65 max 65 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65 Ave neighs/atom = 0.01625 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.979326791765, Press = 32.5110925959679 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.89 | 25.89 | 25.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 252.1103 -0.019346017 0 130.29932 0.066884816 2.0806247e+09 59000 245.9635 -0.011817538 0 127.1295 0.055918118 2.4279396e+09 Loop time of 14.3419 on 1 procs for 1000 steps with 4000 atoms Performance: 6.024 ns/day, 3.984 hours/ns, 69.726 timesteps/s 32.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3467 | 3.3467 | 3.3467 | 0.0 | 23.34 Neigh | 7.4431 | 7.4431 | 7.4431 | 0.0 | 51.90 Comm | 0.19803 | 0.19803 | 0.19803 | 0.0 | 1.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.2767 | 3.2767 | 3.2767 | 0.0 | 22.85 Other | | 0.07732 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63 Ave neighs/atom = 0.01575 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.969960782592, Press = 31.9112952807608 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 28.15 | 28.15 | 28.15 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 245.9635 -0.011817538 0 127.1295 0.055918118 2.4279396e+09 60000 253.08589 -0.014287298 0 130.80868 0.049331536 2.8317798e+09 Loop time of 14.5641 on 1 procs for 1000 steps with 4000 atoms Performance: 5.932 ns/day, 4.046 hours/ns, 68.662 timesteps/s 32.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9539 | 2.9539 | 2.9539 | 0.0 | 20.28 Neigh | 7.7407 | 7.7407 | 7.7407 | 0.0 | 53.15 Comm | 0.25598 | 0.25598 | 0.25598 | 0.0 | 1.76 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 3.471 | 3.471 | 3.471 | 0.0 | 23.83 Other | | 0.1425 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 286 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54 ave 54 max 54 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54 Ave neighs/atom = 0.0135 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.954861460444, Press = 31.333107076942 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 30.64 | 30.64 | 30.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 253.08589 -0.014287298 0 130.80868 0.049331536 2.8317798e+09 61000 254.30246 -0.0036640743 0 131.44816 0.042504308 3.303063e+09 Loop time of 15.2691 on 1 procs for 1000 steps with 4000 atoms Performance: 5.658 ns/day, 4.241 hours/ns, 65.492 timesteps/s 33.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3856 | 2.3856 | 2.3856 | 0.0 | 15.62 Neigh | 10.03 | 10.03 | 10.03 | 0.0 | 65.69 Comm | 0.36571 | 0.36571 | 0.36571 | 0.0 | 2.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.2722 | 2.2722 | 2.2722 | 0.0 | 14.88 Other | | 0.216 | | | 1.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 280 ave 280 max 280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46 ave 46 max 46 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46 Ave neighs/atom = 0.0115 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.945599083168, Press = 30.7753974049736 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 33.74 | 33.74 | 33.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 254.30246 -0.0036640743 0 131.44816 0.042504308 3.303063e+09 62000 255.44184 0.00052286861 0 132.0413 0.036660648 3.8530621e+09 Loop time of 15.2467 on 1 procs for 1000 steps with 4000 atoms Performance: 5.667 ns/day, 4.235 hours/ns, 65.588 timesteps/s 38.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7811 | 1.7811 | 1.7811 | 0.0 | 11.68 Neigh | 10.467 | 10.467 | 10.467 | 0.0 | 68.65 Comm | 0.28362 | 0.28362 | 0.28362 | 0.0 | 1.86 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.3632 | 2.3632 | 2.3632 | 0.0 | 15.50 Other | | 0.3516 | | | 2.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 261 ave 261 max 261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43 ave 43 max 43 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43 Ave neighs/atom = 0.01075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.947278163094, Press = 30.2371100615594 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 37.17 | 37.17 | 37.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 255.44184 0.00052286861 0 132.0413 0.036660648 3.8530621e+09 63000 247.36581 -0.011731193 0 127.85446 0.030380338 4.4947521e+09 Loop time of 17.5339 on 1 procs for 1000 steps with 4000 atoms Performance: 4.928 ns/day, 4.871 hours/ns, 57.032 timesteps/s 36.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.098 | 2.098 | 2.098 | 0.0 | 11.97 Neigh | 12.496 | 12.496 | 12.496 | 0.0 | 71.27 Comm | 0.26307 | 0.26307 | 0.26307 | 0.0 | 1.50 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 2.416 | 2.416 | 2.416 | 0.0 | 13.78 Other | | 0.2609 | | | 1.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 249 ave 249 max 249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30 ave 30 max 30 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30 Ave neighs/atom = 0.0075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.955168968743, Press = 29.7172568198278 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 41.84 | 41.84 | 41.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 247.36581 -0.011731193 0 127.85446 0.030380338 4.4947521e+09 64000 245.91426 -0.0025380939 0 127.11332 0.025918307 5.2382547e+09 Loop time of 17.5791 on 1 procs for 1000 steps with 4000 atoms Performance: 4.915 ns/day, 4.883 hours/ns, 56.886 timesteps/s 37.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0488 | 2.0488 | 2.0488 | 0.0 | 11.65 Neigh | 12.157 | 12.157 | 12.157 | 0.0 | 69.15 Comm | 0.17429 | 0.17429 | 0.17429 | 0.0 | 0.99 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.0646 | 3.0646 | 3.0646 | 0.0 | 17.43 Other | | 0.1347 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24 Ave neighs/atom = 0.006 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.932580921374, Press = 29.2149114418909 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 45.57 | 45.57 | 45.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 245.91426 -0.0025380939 0 127.11332 0.025918307 5.2382547e+09 65000 251.23767 -0.00064613886 0 129.86695 0.022725174 6.1038833e+09 Loop time of 21.3282 on 1 procs for 1000 steps with 4000 atoms Performance: 4.051 ns/day, 5.925 hours/ns, 46.886 timesteps/s 34.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3758 | 2.3758 | 2.3758 | 0.0 | 11.14 Neigh | 15.346 | 15.346 | 15.346 | 0.0 | 71.95 Comm | 0.25707 | 0.25707 | 0.25707 | 0.0 | 1.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.2469 | 3.2469 | 3.2469 | 0.0 | 15.22 Other | | 0.102 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 218 ave 218 max 218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23 ave 23 max 23 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23 Ave neighs/atom = 0.00575 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.917023224668, Press = 28.7292160625392 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.75 | 51.75 | 51.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 251.23767 -0.00064613886 0 129.86695 0.022725174 6.1038833e+09 66000 253.48869 -0.0011645471 0 131.03001 0.019673977 7.1136123e+09 Loop time of 21.7679 on 1 procs for 1000 steps with 4000 atoms Performance: 3.969 ns/day, 6.047 hours/ns, 45.939 timesteps/s 35.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.036 | 2.036 | 2.036 | 0.0 | 9.35 Neigh | 16.815 | 16.815 | 16.815 | 0.0 | 77.24 Comm | 0.34851 | 0.34851 | 0.34851 | 0.0 | 1.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.2916 | 2.2916 | 2.2916 | 0.0 | 10.53 Other | | 0.2772 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 205 ave 205 max 205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20 Ave neighs/atom = 0.005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.912237183445, Press = 28.259362772739 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 57.44 | 57.44 | 57.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 253.48869 -0.0011645471 0 131.03001 0.019673977 7.1136123e+09 67000 255.87934 -0.010391787 0 132.25654 0.017039803 8.2911745e+09 Loop time of 25.1392 on 1 procs for 1000 steps with 4000 atoms Performance: 3.437 ns/day, 6.983 hours/ns, 39.779 timesteps/s 34.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0267 | 2.0267 | 2.0267 | 0.0 | 8.06 Neigh | 19.736 | 19.736 | 19.736 | 0.0 | 78.51 Comm | 0.42468 | 0.42468 | 0.42468 | 0.0 | 1.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 2.8125 | 2.8125 | 2.8125 | 0.0 | 11.19 Other | | 0.1391 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 193 ave 193 max 193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15 ave 15 max 15 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15 Ave neighs/atom = 0.00375 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.917161897706, Press = 27.8045938738511 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 64.31 | 64.31 | 64.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 255.87934 -0.010391787 0 132.25654 0.017039803 8.2911745e+09 68000 246.36118 -0.00092574014 0 127.34596 0.014075185 9.6637107e+09 Loop time of 23.9017 on 1 procs for 1000 steps with 4000 atoms Performance: 3.615 ns/day, 6.639 hours/ns, 41.838 timesteps/s 38.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2344 | 2.2344 | 2.2344 | 0.0 | 9.35 Neigh | 18.442 | 18.442 | 18.442 | 0.0 | 77.16 Comm | 0.58098 | 0.58098 | 0.58098 | 0.0 | 2.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.5618 | 2.5618 | 2.5618 | 0.0 | 10.72 Other | | 0.08231 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 193 ave 193 max 193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15 ave 15 max 15 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15 Ave neighs/atom = 0.00375 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.924474538649, Press = 27.3641983656537 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 73.27 | 73.27 | 73.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 246.36118 -0.00092574014 0 127.34596 0.014075185 9.6637107e+09 69000 244.77183 -0.0006188907 0 126.52471 0.012010122 1.1252339e+10 Loop time of 29.5207 on 1 procs for 1000 steps with 4000 atoms Performance: 2.927 ns/day, 8.200 hours/ns, 33.875 timesteps/s 34.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0844 | 2.0844 | 2.0844 | 0.0 | 7.06 Neigh | 22.911 | 22.911 | 22.911 | 0.0 | 77.61 Comm | 0.80053 | 0.80053 | 0.80053 | 0.0 | 2.71 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 3.533 | 3.533 | 3.533 | 0.0 | 11.97 Other | | 0.1922 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 179 ave 179 max 179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14 Ave neighs/atom = 0.0035 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.902708855455, Press = 26.9375076713523 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 84.02 | 84.02 | 84.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 244.77183 -0.0006188907 0 126.52471 0.012010122 1.1252339e+10 70000 252.03101 -0.0076682072 0 130.27001 0.010619553 1.3101605e+10 Loop time of 33.2585 on 1 procs for 1000 steps with 4000 atoms Performance: 2.598 ns/day, 9.238 hours/ns, 30.068 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0521 | 2.0521 | 2.0521 | 0.0 | 6.17 Neigh | 26.788 | 26.788 | 26.788 | 0.0 | 80.55 Comm | 0.80273 | 0.80273 | 0.80273 | 0.0 | 2.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.4686 | 3.4686 | 3.4686 | 0.0 | 10.43 Other | | 0.1466 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 161 ave 161 max 161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14 Ave neighs/atom = 0.0035 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.891758306627, Press = 26.5238973211435 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 94.19 | 94.19 | 94.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 252.03101 -0.0076682072 0 130.27001 0.010619553 1.3101605e+10 71000 254.35162 -0.0024436413 0 131.47479 0.0092055689 1.5254406e+10 Loop time of 36.2889 on 1 procs for 1000 steps with 4000 atoms Performance: 2.381 ns/day, 10.080 hours/ns, 27.557 timesteps/s 34.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0771 | 2.0771 | 2.0771 | 0.0 | 5.72 Neigh | 30.051 | 30.051 | 30.051 | 0.0 | 82.81 Comm | 0.93892 | 0.93892 | 0.93892 | 0.0 | 2.59 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.0344 | 3.0344 | 3.0344 | 0.0 | 8.36 Other | | 0.1871 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 159 ave 159 max 159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 0.004 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.882692720467, Press = 26.122777214966 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 107.2 | 107.2 | 107.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 254.35162 -0.0024436413 0 131.47479 0.0092055689 1.5254406e+10 72000 254.37238 -0.0075713546 0 131.48039 0.0079050226 1.7763968e+10 Loop time of 39.3454 on 1 procs for 1000 steps with 4000 atoms Performance: 2.196 ns/day, 10.929 hours/ns, 25.416 timesteps/s 34.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7353 | 1.7353 | 1.7353 | 0.0 | 4.41 Neigh | 33.331 | 33.331 | 33.331 | 0.0 | 84.71 Comm | 1.1489 | 1.1489 | 1.1489 | 0.0 | 2.92 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.7582 | 2.7582 | 2.7582 | 0.0 | 7.01 Other | | 0.3724 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 143 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15 ave 15 max 15 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15 Ave neighs/atom = 0.00375 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.883552324081, Press = 25.7335925762123 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 124.8 | 124.8 | 124.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 254.37238 -0.0075713546 0 131.48039 0.0079050226 1.7763968e+10 73000 252.63568 -0.01098411 0 130.57926 0.0067412557 2.0688528e+10 Loop time of 44.5206 on 1 procs for 1000 steps with 4000 atoms Performance: 1.941 ns/day, 12.367 hours/ns, 22.462 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1733 | 2.1733 | 2.1733 | 0.0 | 4.88 Neigh | 36.991 | 36.991 | 36.991 | 0.0 | 83.09 Comm | 1.4504 | 1.4504 | 1.4504 | 0.0 | 3.26 Output | 0.012009 | 0.012009 | 0.012009 | 0.0 | 0.03 Modify | 3.5253 | 3.5253 | 3.5253 | 0.0 | 7.92 Other | | 0.3684 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 137 ave 137 max 137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12 Ave neighs/atom = 0.003 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.894075057425, Press = 25.3558203964697 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 143.2 | 143.2 | 143.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 252.63568 -0.01098411 0 130.57926 0.0067412557 2.0688528e+10 74000 247.35951 -0.0027171964 0 127.86021 0.0056726243 2.4074261e+10 Loop time of 50.1108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.724 ns/day, 13.920 hours/ns, 19.956 timesteps/s 33.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.948 | 1.948 | 1.948 | 0.0 | 3.89 Neigh | 43.561 | 43.561 | 43.561 | 0.0 | 86.93 Comm | 1.2747 | 1.2747 | 1.2747 | 0.0 | 2.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.0452 | 3.0452 | 3.0452 | 0.0 | 6.08 Other | | 0.282 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 141 ave 141 max 141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9 Ave neighs/atom = 0.00225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.878053976387, Press = 24.9889667177766 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 160.8 | 160.8 | 160.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 247.35951 -0.0027171964 0 127.86021 0.0056726243 2.4074261e+10 75000 250.81145 -0.00031853702 0 129.64696 0.0049437478 2.8010638e+10 Loop time of 52.6483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.641 ns/day, 14.625 hours/ns, 18.994 timesteps/s 35.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9561 | 1.9561 | 1.9561 | 0.0 | 3.72 Neigh | 46.233 | 46.233 | 46.233 | 0.0 | 87.81 Comm | 1.8143 | 1.8143 | 1.8143 | 0.0 | 3.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 2.5229 | 2.5229 | 2.5229 | 0.0 | 4.79 Other | | 0.1225 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 132 ave 132 max 132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8 Ave neighs/atom = 0.002 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.868036913373, Press = 24.6325672569832 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 187.3 | 187.3 | 187.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 250.81145 -0.00031853702 0 129.64696 0.0049437478 2.8010638e+10 76000 254.70455 -0.00083736059 0 131.65883 0.0043157019 3.258459e+10 Loop time of 78.1734 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.715 hours/ns, 12.792 timesteps/s 31.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7326 | 1.7326 | 1.7326 | 0.0 | 2.22 Neigh | 70.428 | 70.428 | 70.428 | 0.0 | 90.09 Comm | 2.9914 | 2.9914 | 2.9914 | 0.0 | 3.83 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.87 | 2.87 | 2.87 | 0.0 | 3.67 Other | | 0.1512 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 133 ave 133 max 133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10 Ave neighs/atom = 0.0025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.857183772978, Press = 24.286182485286 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 216.6 | 216.6 | 216.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 254.70455 -0.00083736059 0 131.65883 0.0043157019 3.258459e+10 77000 253.97641 -3.2004877e-05 0 131.28325 0.0036989552 3.7909594e+10 Loop time of 60.3211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.432 ns/day, 16.756 hours/ns, 16.578 timesteps/s 39.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8631 | 1.8631 | 1.8631 | 0.0 | 3.09 Neigh | 54.006 | 54.006 | 54.006 | 0.0 | 89.53 Comm | 1.8094 | 1.8094 | 1.8094 | 0.0 | 3.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.5447 | 2.5447 | 2.5447 | 0.0 | 4.22 Other | | 0.09797 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 125 ave 125 max 125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7 ave 7 max 7 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7 Ave neighs/atom = 0.00175 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.849824058274, Press = 23.9493972369076 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 245.5 | 245.5 | 245.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 253.97641 -3.2004877e-05 0 131.28325 0.0036989552 3.7909594e+10 78000 256.90526 -2.4501447e-05 0 132.79721 0.0032156471 4.411025e+10 Loop time of 77.1874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.119 ns/day, 21.441 hours/ns, 12.955 timesteps/s 36.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5372 | 1.5372 | 1.5372 | 0.0 | 1.99 Neigh | 70.575 | 70.575 | 70.575 | 0.0 | 91.43 Comm | 2.4607 | 2.4607 | 2.4607 | 0.0 | 3.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 2.3576 | 2.3576 | 2.3576 | 0.0 | 3.05 Other | | 0.2564 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 127 ave 127 max 127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.854898354283, Press = 23.6218189005693 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 286.9 | 286.9 | 286.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 256.90526 -2.4501447e-05 0 132.79721 0.0032156471 4.411025e+10 79000 253.58481 -7.2528346e-06 0 131.08085 0.0027281814 5.1319812e+10 Loop time of 86.4279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 24.008 hours/ns, 11.570 timesteps/s 35.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7039 | 1.7039 | 1.7039 | 0.0 | 1.97 Neigh | 76.659 | 76.659 | 76.659 | 0.0 | 88.70 Comm | 4.8974 | 4.8974 | 4.8974 | 0.0 | 5.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.984 | 2.984 | 2.984 | 0.0 | 3.45 Other | | 0.1834 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 121 ave 121 max 121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.858090074645, Press = 23.3030755739973 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 328.4 | 328.4 | 328.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 253.58481 -7.2528346e-06 0 131.08085 0.0027281814 5.1319812e+10 80000 251.47758 -6.2840648e-06 0 129.9916 0.002327439 5.9656263e+10 Loop time of 88.4981 on 1 procs for 1000 steps with 4000 atoms Performance: 0.976 ns/day, 24.583 hours/ns, 11.300 timesteps/s 38.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9209 | 1.9209 | 1.9209 | 0.0 | 2.17 Neigh | 80.971 | 80.971 | 80.971 | 0.0 | 91.49 Comm | 2.9349 | 2.9349 | 2.9349 | 0.0 | 3.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 2.3986 | 2.3986 | 2.3986 | 0.0 | 2.71 Other | | 0.2731 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 114 ave 114 max 114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.842112101305, Press = 22.9928150807552 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 381.1 | 381.1 | 381.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 251.47758 -6.2840648e-06 0 129.9916 0.002327439 5.9656263e+10 81000 252.83234 -2.0928107e-05 0 130.69188 0.0020120227 6.9380061e+10 Loop time of 103.948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.875 hours/ns, 9.620 timesteps/s 37.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7575 | 1.7575 | 1.7575 | 0.0 | 1.69 Neigh | 95.744 | 95.744 | 95.744 | 0.0 | 92.11 Comm | 3.8019 | 3.8019 | 3.8019 | 0.0 | 3.66 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.4124 | 2.4124 | 2.4124 | 0.0 | 2.32 Other | | 0.2324 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 107 ave 107 max 107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.843923819021, Press = 22.690704138108 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 442.1 | 442.1 | 442.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 252.83234 -2.0928107e-05 0 130.69188 0.0020120227 6.9380061e+10 82000 257.09071 0 0 132.8931 0.0017592435 8.0685512e+10 Loop time of 132.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.786 hours/ns, 7.551 timesteps/s 36.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5239 | 1.5239 | 1.5239 | 0.0 | 1.15 Neigh | 124.23 | 124.23 | 124.23 | 0.0 | 93.80 Comm | 3.8613 | 3.8613 | 3.8613 | 0.0 | 2.92 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 2.6318 | 2.6318 | 2.6318 | 0.0 | 1.99 Other | | 0.1876 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.848921843408, Press = 22.3964261299348 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 509.4 | 509.4 | 509.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 257.09071 0 0 132.8931 0.0017592435 8.0685512e+10 83000 256.69404 -7.1339568e-06 0 132.68805 0.0015111571 9.3786694e+10 Loop time of 139.795 on 1 procs for 1000 steps with 4000 atoms Performance: 0.618 ns/day, 38.832 hours/ns, 7.153 timesteps/s 38.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2695 | 2.2695 | 2.2695 | 0.0 | 1.62 Neigh | 131.12 | 131.12 | 131.12 | 0.0 | 93.79 Comm | 4.5537 | 4.5537 | 4.5537 | 0.0 | 3.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.756 | 1.756 | 1.756 | 0.0 | 1.26 Other | | 0.09775 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 97 ave 97 max 97 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.840716763971, Press = 22.1096806163422 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 583.4 | 583.4 | 583.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 256.69404 -7.1339568e-06 0 132.68805 0.0015111571 9.3786694e+10 84000 251.40322 -2.6360836e-05 0 129.95314 0.001273074 1.0903152e+11 Loop time of 157.116 on 1 procs for 1000 steps with 4000 atoms Performance: 0.550 ns/day, 43.643 hours/ns, 6.365 timesteps/s 40.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7707 | 1.7707 | 1.7707 | 0.0 | 1.13 Neigh | 146.53 | 146.53 | 146.53 | 0.0 | 93.27 Comm | 4.3625 | 4.3625 | 4.3625 | 0.0 | 2.78 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 4.4156 | 4.4156 | 4.4156 | 0.0 | 2.81 Other | | 0.03263 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.839771318575, Press = 21.8301825141757 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 682.1 | 682.1 | 682.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 251.40322 -2.6360836e-05 0 129.95314 0.001273074 1.0903152e+11 85000 250.12191 -2.6410214e-05 0 129.29082 0.0010905535 1.2663089e+11 Loop time of 159.161 on 1 procs for 1000 steps with 4000 atoms Performance: 0.543 ns/day, 44.211 hours/ns, 6.283 timesteps/s 44.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.399 | 1.399 | 1.399 | 0.0 | 0.88 Neigh | 150.28 | 150.28 | 150.28 | 0.0 | 94.42 Comm | 5.5279 | 5.5279 | 5.5279 | 0.0 | 3.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.7497 | 1.7497 | 1.7497 | 0.0 | 1.10 Other | | 0.2036 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 87 ave 87 max 87 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.819297721318, Press = 21.557660647838 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 783.8 | 783.8 | 783.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 250.12191 -2.6410214e-05 0 129.29082 0.0010905535 1.2663089e+11 86000 253.51177 -6.0604242e-06 0 131.0431 0.00095122227 1.4714693e+11 Loop time of 187.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 52.000 hours/ns, 5.342 timesteps/s 43.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4074 | 1.4074 | 1.4074 | 0.0 | 0.75 Neigh | 177.25 | 177.25 | 177.25 | 0.0 | 94.69 Comm | 6.3981 | 6.3981 | 6.3981 | 0.0 | 3.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 2.085 | 2.085 | 2.085 | 0.0 | 1.11 Other | | 0.05671 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 82 ave 82 max 82 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.814347857424, Press = 21.2918574527017 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 912.6 | 912.6 | 912.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 253.51177 -6.0604242e-06 0 131.0431 0.00095122227 1.4714693e+11 87000 252.20317 0 0 130.36667 0.00081416386 1.7103062e+11 Loop time of 214.536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.593 hours/ns, 4.661 timesteps/s 44.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4455 | 1.4455 | 1.4455 | 0.0 | 0.67 Neigh | 204.05 | 204.05 | 204.05 | 0.0 | 95.11 Comm | 6.8642 | 6.8642 | 6.8642 | 0.0 | 3.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 1.9524 | 1.9524 | 1.9524 | 0.0 | 0.91 Other | | 0.2243 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 79 ave 79 max 79 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.819041082001, Press = 21.0325276629756 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1055 | 1055 | 1055 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 252.20317 0 0 130.36667 0.00081416386 1.7103062e+11 88000 252.44405 0 0 130.49119 0.00070155723 1.9867224e+11 Loop time of 242.354 on 1 procs for 1000 steps with 4000 atoms Performance: 0.357 ns/day, 67.321 hours/ns, 4.126 timesteps/s 48.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2207 | 1.2207 | 1.2207 | 0.0 | 0.50 Neigh | 231.25 | 231.25 | 231.25 | 0.0 | 95.42 Comm | 7.3211 | 7.3211 | 7.3211 | 0.0 | 3.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.4491 | 2.4491 | 2.4491 | 0.0 | 1.01 Other | | 0.114 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 79 ave 79 max 79 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.810334432496, Press = 20.7794377455783 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1212 | 1212 | 1212 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 252.44405 0 0 130.49119 0.00070155723 1.9867224e+11 89000 256.11649 0 0 132.38952 0.00061274244 2.3077817e+11 Loop time of 254.674 on 1 procs for 1000 steps with 4000 atoms Performance: 0.339 ns/day, 70.743 hours/ns, 3.927 timesteps/s 52.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.515 | 1.515 | 1.515 | 0.0 | 0.59 Neigh | 243.6 | 243.6 | 243.6 | 0.0 | 95.65 Comm | 7.6351 | 7.6351 | 7.6351 | 0.0 | 3.00 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 1.7752 | 1.7752 | 1.7752 | 0.0 | 0.70 Other | | 0.1468 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.806766754971, Press = 20.5323653759101 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1418 | 1418 | 1418 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 256.11649 0 0 132.38952 0.00061274244 2.3077817e+11 90000 247.57349 0 0 127.97354 0.00050979156 2.6813076e+11 Loop time of 276.628 on 1 procs for 1000 steps with 4000 atoms Performance: 0.312 ns/day, 76.841 hours/ns, 3.615 timesteps/s 55.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0453 | 1.0453 | 1.0453 | 0.0 | 0.38 Neigh | 266.93 | 266.93 | 266.93 | 0.0 | 96.49 Comm | 6.9268 | 6.9268 | 6.9268 | 0.0 | 2.50 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 1.6685 | 1.6685 | 1.6685 | 0.0 | 0.60 Other | | 0.05692 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 74 ave 74 max 74 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.810256543954, Press = 20.2910985923391 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1641 | 1641 | 1641 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 247.57349 0 0 127.97354 0.00050979156 2.6813076e+11 91000 252.30599 -1.5428624e-05 0 130.41981 0.00044749175 3.1129885e+11 Loop time of 298.902 on 1 procs for 1000 steps with 4000 atoms Performance: 0.289 ns/day, 83.028 hours/ns, 3.346 timesteps/s 59.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.007 | 1.007 | 1.007 | 0.0 | 0.34 Neigh | 288.39 | 288.39 | 288.39 | 0.0 | 96.48 Comm | 8.0801 | 8.0801 | 8.0801 | 0.0 | 2.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 1.3085 | 1.3085 | 1.3085 | 0.0 | 0.44 Other | | 0.114 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 73 ave 73 max 73 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.801566907232, Press = 20.0554352168049 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1900 | 1900 | 1900 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 252.30599 -1.5428624e-05 0 130.41981 0.00044749175 3.1129885e+11 92000 253.47104 -7.8025674e-05 0 131.02197 0.00038712242 3.6150506e+11 Loop time of 343.434 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.398 hours/ns, 2.912 timesteps/s 59.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1556 | 1.1556 | 1.1556 | 0.0 | 0.34 Neigh | 331.97 | 331.97 | 331.97 | 0.0 | 96.66 Comm | 8.9682 | 8.9682 | 8.9682 | 0.0 | 2.61 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 1.1217 | 1.1217 | 1.1217 | 0.0 | 0.33 Other | | 0.2162 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 67 ave 67 max 67 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.799890645551, Press = 19.8251824137873 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2201 | 2201 | 2201 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 253.47104 -7.8025674e-05 0 131.02197 0.00038712242 3.6150506e+11 93000 256.6123 -0.00028485596 0 132.64552 0.00033744693 4.1985986e+11 Loop time of 385.896 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.193 hours/ns, 2.591 timesteps/s 63.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3268 | 1.3268 | 1.3268 | 0.0 | 0.34 Neigh | 373.93 | 373.93 | 373.93 | 0.0 | 96.90 Comm | 9.5192 | 9.5192 | 9.5192 | 0.0 | 2.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 1.0133 | 1.0133 | 1.0133 | 0.0 | 0.26 Other | | 0.1059 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.805000411628, Press = 19.6001560424334 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2550 | 2550 | 2550 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 256.6123 -0.00028485596 0 132.64552 0.00033744693 4.1985986e+11 94000 243.65943 -0.00020982579 0 125.95011 0.00027589719 4.8760586e+11 Loop time of 414.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.145 hours/ns, 2.412 timesteps/s 68.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77372 | 0.77372 | 0.77372 | 0.0 | 0.19 Neigh | 402.45 | 402.45 | 402.45 | 0.0 | 97.09 Comm | 10.218 | 10.218 | 10.218 | 0.0 | 2.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.98771 | 0.98771 | 0.98771 | 0.0 | 0.24 Other | | 0.08964 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 56 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.807705496202, Press = 19.3801802054203 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2954 | 2954 | 2954 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 243.65943 -0.00020982579 0 125.95011 0.00027589719 4.8760586e+11 95000 244.18959 -3.7392509e-05 0 126.22432 0.00023828774 5.6579643e+11 Loop time of 456.974 on 1 procs for 1000 steps with 4000 atoms Performance: 0.189 ns/day, 126.937 hours/ns, 2.188 timesteps/s 73.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95414 | 0.95414 | 0.95414 | 0.0 | 0.21 Neigh | 443.5 | 443.5 | 443.5 | 0.0 | 97.05 Comm | 11.544 | 11.544 | 11.544 | 0.0 | 2.53 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.92717 | 0.92717 | 0.92717 | 0.0 | 0.20 Other | | 0.04881 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 55 ave 55 max 55 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.793153947358, Press = 19.1650868015457 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3430 | 3430 | 3430 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 244.18959 -3.7392509e-05 0 126.22432 0.00023828774 5.6579643e+11 96000 253.74375 -5.5569017e-06 0 131.16301 0.00021335817 6.5663066e+11 Loop time of 473.912 on 1 procs for 1000 steps with 4000 atoms Performance: 0.182 ns/day, 131.642 hours/ns, 2.110 timesteps/s 70.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76622 | 0.76622 | 0.76622 | 0.0 | 0.16 Neigh | 460.88 | 460.88 | 460.88 | 0.0 | 97.25 Comm | 11.457 | 11.457 | 11.457 | 0.0 | 2.42 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.72886 | 0.72886 | 0.72886 | 0.0 | 0.15 Other | | 0.08158 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.790420868661, Press = 18.9547151449836 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3966 | 3966 | 3966 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 253.74375 -5.5569017e-06 0 131.16301 0.00021335817 6.5663066e+11 97000 254.57781 0 0 131.59415 0.00018446532 7.6197541e+11 Loop time of 525.341 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 145.928 hours/ns, 1.904 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 | 0.60363 | 0.60363 | 0.60363 | 0.0 | 0.11 Neigh | 512.09 | 512.09 | 512.09 | 0.0 | 97.48 Comm | 11.752 | 11.752 | 11.752 | 0.0 | 2.24 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.82167 | 0.82167 | 0.82167 | 0.0 | 0.16 Other | | 0.07149 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 44 ave 44 max 44 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.783010124923, Press = 18.7489114723569 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4594 | 4594 | 4594 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 254.57781 0 0 131.59415 0.00018446532 7.6197541e+11 98000 253.90104 0 0 131.24432 0.00015852679 8.8429458e+11 Loop time of 469.533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.184 ns/day, 130.426 hours/ns, 2.130 timesteps/s 60.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50092 | 0.50092 | 0.50092 | 0.0 | 0.11 Neigh | 457.33 | 457.33 | 457.33 | 0.0 | 97.40 Comm | 11.059 | 11.059 | 11.059 | 0.0 | 2.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.61879 | 0.61879 | 0.61879 | 0.0 | 0.13 Other | | 0.02009 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 38 ave 38 max 38 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.780146807335, Press = 18.5475286417114 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5329 | 5329 | 5329 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 253.90104 0 0 131.24432 0.00015852679 8.8429458e+11 ERROR on proc 0: Failed to allocate 6340969184 bytes for array atom:binhead (../memory.cpp:64)