LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.01576 4.01576 4.01576 Created orthogonal box = (0 0 0) to (40.1576 40.1576 40.1576) 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 = 12.4057 ghost atom cutoff = 12.4057 binsize = 6.20285, 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) = 11.46 | 11.46 | 11.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -28603.991 0 -28473.135 2158.2975 64759.358 1000 264.41531 -28471.595 0 -28334.916 5500.5217 64917.199 Loop time of 23.9217 on 1 procs for 1000 steps with 4000 atoms Performance: 3.612 ns/day, 6.645 hours/ns, 41.803 timesteps/s 60.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.644 | 23.644 | 23.644 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095834 | 0.095834 | 0.095834 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.16019 | 0.16019 | 0.16019 | 0.0 | 0.67 Other | | 0.02129 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.39752e+06 ave 1.39752e+06 max 1.39752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1397516 Ave neighs/atom = 349.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 264.41531 -28471.595 0 -28334.916 5500.5217 64917.199 2000 245.57965 -28469.224 0 -28342.282 -1026.1319 64992.94 Loop time of 27.4302 on 1 procs for 1000 steps with 4000 atoms Performance: 3.150 ns/day, 7.619 hours/ns, 36.456 timesteps/s 50.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.033 | 27.033 | 27.033 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17723 | 0.17723 | 0.17723 | 0.0 | 0.65 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18349 | 0.18349 | 0.18349 | 0.0 | 0.67 Other | | 0.03639 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.33764e+06 ave 1.33764e+06 max 1.33764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1337635 Ave neighs/atom = 334.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 245.57965 -28469.224 0 -28342.282 -1026.1319 64992.94 3000 255.73344 -28474.251 0 -28342.059 3008.8052 64940.604 Loop time of 27.9062 on 1 procs for 1000 steps with 4000 atoms Performance: 3.096 ns/day, 7.752 hours/ns, 35.834 timesteps/s 50.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.58 | 27.58 | 27.58 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10072 | 0.10072 | 0.10072 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19596 | 0.19596 | 0.19596 | 0.0 | 0.70 Other | | 0.02964 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32841e+06 ave 1.32841e+06 max 1.32841e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328407 Ave neighs/atom = 332.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 255.73344 -28474.251 0 -28342.059 3008.8052 64940.604 4000 259.56283 -28472.688 0 -28338.517 5896.4085 64911.274 Loop time of 27.5094 on 1 procs for 1000 steps with 4000 atoms Performance: 3.141 ns/day, 7.642 hours/ns, 36.351 timesteps/s 51.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.228 | 27.228 | 27.228 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065463 | 0.065463 | 0.065463 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19573 | 0.19573 | 0.19573 | 0.0 | 0.71 Other | | 0.02021 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.3342e+06 ave 1.3342e+06 max 1.3342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1334203 Ave neighs/atom = 333.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 259.56283 -28472.688 0 -28338.517 5896.4085 64911.274 5000 251.02658 -28473.607 0 -28343.849 -2259.3243 65000.593 Loop time of 25.1453 on 1 procs for 1000 steps with 4000 atoms Performance: 3.436 ns/day, 6.985 hours/ns, 39.769 timesteps/s 57.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.876 | 24.876 | 24.876 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090494 | 0.090494 | 0.090494 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15851 | 0.15851 | 0.15851 | 0.0 | 0.63 Other | | 0.02074 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.33932e+06 ave 1.33932e+06 max 1.33932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1339324 Ave neighs/atom = 334.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.351518566573, Press = 169.190749901157 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 251.02658 -28473.607 0 -28343.849 -2259.3243 65000.593 6000 245.26442 -28465.303 0 -28338.523 378.4014 64982.684 Loop time of 24.8749 on 1 procs for 1000 steps with 4000 atoms Performance: 3.473 ns/day, 6.910 hours/ns, 40.201 timesteps/s 58.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.541 | 24.541 | 24.541 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11799 | 0.11799 | 0.11799 | 0.0 | 0.47 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17815 | 0.17815 | 0.17815 | 0.0 | 0.72 Other | | 0.03771 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32567e+06 ave 1.32567e+06 max 1.32567e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1325673 Ave neighs/atom = 331.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.828619734611, Press = 52.8427272345063 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 245.26442 -28465.303 0 -28338.523 378.4014 64982.684 7000 254.11469 -28474.569 0 -28343.214 -975.78879 64985.238 Loop time of 21.0761 on 1 procs for 1000 steps with 4000 atoms Performance: 4.099 ns/day, 5.854 hours/ns, 47.447 timesteps/s 71.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.83 | 20.83 | 20.83 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053049 | 0.053049 | 0.053049 | 0.0 | 0.25 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.15873 | 0.15873 | 0.15873 | 0.0 | 0.75 Other | | 0.03404 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32949e+06 ave 1.32949e+06 max 1.32949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329489 Ave neighs/atom = 332.372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.974261440376, Press = 9.290333465441 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 254.11469 -28474.569 0 -28343.214 -975.78879 64985.238 8000 254.46355 -28471.977 0 -28340.442 -5.0595041 64978.262 Loop time of 23.6587 on 1 procs for 1000 steps with 4000 atoms Performance: 3.652 ns/day, 6.572 hours/ns, 42.268 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.416 | 23.416 | 23.416 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052035 | 0.052035 | 0.052035 | 0.0 | 0.22 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16935 | 0.16935 | 0.16935 | 0.0 | 0.72 Other | | 0.02124 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32803e+06 ave 1.32803e+06 max 1.32803e+06 min Histogram: 1 0 0 0 0 0 00 0 0 0 0 Total # of neighbors = 1322218 Ave neighs/atom = 330.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.99448475423, Press = -7.64182350293685 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 308.13157 -28437.923 0 -28278.646 -1222.8241 65047.92 9000 315.87227 -28444.615 0 -28281.337 1226.1921 65010.834 Loop time of 27.1484 on 1 procs for 1000 steps with 4000 atoms Performance: 3.183 ns/day, 7.541 hours/ns, 36.835 timesteps/s 59.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.736 | 26.736 | 26.736 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076595 | 0.076595 | 0.076595 | 0.0 | 0.28 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.28254 | 0.28254 | 0.28254 | 0.0 | 1.04 Other | | 0.05375 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32023e+06 ave 1.32023e+06 max 1.32023e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1320234 Ave neighs/atom = 330.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.540322678579, Press = -8.01458657850343 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 315.87227 -28444.615 0 -28281.337 1226.1921 65010.834 10000 316.83593 -28443.653 0 -28279.877 -3210.546 65062.666 Loop time of 19.5722 on 1 procs for 1000 steps with 4000 atoms Performance: 4.414 ns/day, 5.437 hours/ns, 51.093 timesteps/s 78.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.266 | 19.266 | 19.266 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090532 | 0.090532 | 0.090532 | 0.0 | 0.46 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16777 | 0.16777 | 0.16777 | 0.0 | 0.86 Other | | 0.0475 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32264e+06 ave 1.32264e+06 max 1.32264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1322640 Ave neighs/atom = 330.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912034947105, Press = 4.53905712082893 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 316.83593 -28443.653 0 -28279.877 -3210.546 65062.666 11000 321.01463 -28438.843 0 -28272.907 568.6871 65027.286 Loop time of 18.5945 on 1 procs for 1000 steps with 4000 atoms Performance: 4.647 ns/day, 5.165 hours/ns, 53.779 timesteps/s 83.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.361 | 18.361 | 18.361 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079007 | 0.079007 | 0.079007 | 0.0 | 0.42 Output | 2.0027e-1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11538 | 0.11538 | 0.11538 | 0.0 | 0.71 Other | | 0.02162 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.33671e+06 ave 1.33671e+06 max 1.33671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1336713 Ave neighs/atom = 334.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.468997883977, Press = 5.14501665836442 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 257.21818 -28475.318 0 -28342.359 3535.564 64933.503 12000 259.90724 -28473.973 0 -28339.624 -1018.1485 64987.204 Loop time of 18.9261 on 1 procs for 1000 steps with 4000 atoms Performance: 4.565 ns/day, 5.257 hours/ns, 52.837 timesteps/s 77.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.676 | 18.676 | 18.676 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070652 | 0.070652 | 0.070652 | 0.0 | 0.37 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.14277 | 0.14277 | 0.14277 | 0.0 | 0.75 Other | | 0.03642 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.33449e+06 ave 1.33449e+06 max 1.33449e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1334487 Ave neighs/atom = 333.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.480041422521, Press = 3.1002541536029 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 259.90724 -28473.973 0 -28339.624 -1018.1485 64987.204 13000 252.17933 -28471.406 0 -28341.051 -1674.2277 64998.012 Loop time of 16.9198 on 1 procs for 1000 steps with 4000 atoms Performance: 5.106 ns/day, 4.700 hours/ns, 59.102 timesteps/s 85.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.71 | 16.71 | 16.71 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05581 | 0.05581 | 0.05581 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11868 | 0.11868 | 0.11868 | 0.0 | 0.70 Other | | 0.03551 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32944e+06 ave 1.32944e+06 max 1.32944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329440 Ave neighs/atom = 332.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.431620763455, Press = 2.22479077467661 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 252.17933 -28471.406 0 -28341.051 -1674.2277 64998.012 14000 256.99549 -28472.191 0 -28339.347 -96.471188 64979.296 Loop time of 18.5847 on 1 procs for 1000 steps with 4000 atoms Performance: 4.649 ns/day, 5.162 hours/ns, 53.808 timesteps/s 82.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.358 | 18.358 | 18.358 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072886 | 0.072886 | 0.072886 | 0.0 | 0.39 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13176 | 0.13176 | 0.13176 | 0.0 | 0.71 Other | | 0.02166 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32593e+06 ave 1.32593e+06 max 1.32593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1325929 Ave neighs/atom = 331.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.403978197165, Press = 2.52015681958151 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 256.99549 -28472.191 0 -28339.347 -96.471188 64979.296 15000 252.22201 -28471.83 0 -28341.453 -883.38353 64988.368 Loop time of 17.9812 on 1 procs for 1000 steps with 4000 atoms Performance: 4.805 ns/day, 4.995 hours/ns, 55.614 timesteps/s 83.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.746 | 17.746 | 17.746 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053024 | 0.053024 | 0.053024 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1598 | 0.1598 | 0.1598 | 0.0 | 0.89 Other | | 0.0221 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.33044e+06 ave 1.33044e+06 max 1.33044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330439 Ave neighs/atom = 332.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.466869576848, Press = 3.30370788384711 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 252.22201 -28471.83 0 -28341.453 -883.38353 64988.368 16000 251.08309 -28470.677 0 -28340.89 -5629.1413 65043.944 Loop time of 20.2395 on 1 procs for 1000 steps with 4000 atoms Performance: 4.269 ns/day, 5.622 hours/ns, 49.408 timesteps/s 74.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.967 | 19.967 | 19.967 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081645 | 0.081645 | 0.081645 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14903 | 0.14903 | 0.14903 | 0.0 | 0.74 Other | | 0.0418 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32765e+06 ave 1.32765e+06 max 1.32765e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327650 Ave neighs/atom = 331.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.294685725625, Press = 0.47273383443052 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 |= 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 314.08306 -28436.725 0 -28274.372 2833.2417 65003.988 17000 309.90154 -28439.869 0 -28279.678 2202.8314 65006.307 Loop time of 26.0413 on 1 procs for 1000 steps with 4000 atoms Performance: 3.318 ns/day, 7.234 hours/ns, 38.401 timesteps/s 57.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.683 | 25.683 | 25.683 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095208 | 0.095208 | 0.095208 | 0.0 | 0.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.22583 | 0.22583 | 0.22583 | 0.0 | 0.87 Other | | 0.03703 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32429e+06 ave 1.32429e+06 max 1.32429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1324290 Ave neighs/atom = 331.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.30903777969, Press = -0.428368414408869 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 309.90154 -28439.869 0 -28279.678 2202.8314 65006.307 18000 321.89727 -28439.45 0 -28273.057 -331.69848 65036.85 Loop time of 28.1985 on 1 procs for 1000 steps with 4000 atoms Performance: 3.064 ns/day, 7.833 hours/ns, 35.463 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.866 | 27.866 | 27.866 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083863 | 0.083863 | 0.083863 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.22826 | 0.22826 | 0.22826 | 0.0 | 0.81 Other | | 0.02071 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32311e+06 ave 1.32311e+06 max 1.32311e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1323108 Ave neighs/atom = 330.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.372600531346, Press = 1.60797725725029 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 321.89727 -28439.45 0 -28273.057 -331.69848 65036.85 19000 316.7679 -28442.203 0 -28278.462 -1324.5665 65043.35 Loop time of 28.1762 on 1 procs for 1000 steps with 4000 atoms Performance: 3.066 ns/day, 7.827 hours/ns, 35.491 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.844 | 27.844 | 27.844 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12553 | 0.12553 | 0.12553 | 0.0 | 0.45 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.15791 | 0.15791 | 0.15791 | 0.0 | 0.56 Other | | 0.04875 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32022e+06 ave 1.32022e+06 max 1.32022e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1320223 Ave neighs/atom = 330.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.522993134755, Press = -1.22257455617585 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 316.7679 -28442.203 0 -28278.462 -1324.5665 65043.35 20000 314.79199 -28441.604 0 -28278.884 1543.2418 65011.55 Loop time of 28.3417 on 1 procs for 1000 steps with 4000 atoms Performance: 3.049 ns/day, 7.873 hours/ns, 35.284 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.963 | 27.963 | 27.963 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16673 | 0.16673 | 0.16673 | 0.0 | 0.59 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17575 | 0.17575 | 0.17575 | 0.0 | 0.62 Other | | 0.0363 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.31904e+06 ave 1.31904e+06 max 1.31904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1319039 Ave neighs/atom = 329.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.474164588809, Press = 3.164826840533 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 314.79199 -28441.604 0 -28278.884 1543.2418 65011.55 21000 306.0687 -28441.39 0 -28283.179 4943.5831 64972.256 Loop time of 27.3778 on 1 procs for 1000 steps with 4000 atoms Performance: 3.156 ns/day, 7.605 hours/ns, 36.526 timesteps/s 51.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.045 | 27.045 | 27.045 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075333 | 0.075333 | 0.075333 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.21186 | 0.21186 | 0.21186 | 0.0 | 0.77 Other | | 0.04521 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.3234e+06 ave 1.3234e+06 max 1.3234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1323402 Ave neighs/atom = 330.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.429140510495, Press = -0.444318373697425 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 306.0687 -28441.39 0 -28283.179 4943.5831 64972.256 22000 308.58302 -28440.246 0 -28280.736 -287.07578 65033.657 Loop time of 28.1659 on 1 procs for 1000 steps with 4000 atoms Performance: 3.068 ns/day, 7.824 hours/ns, 35.504 timesteps/s 50.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.847 | 27.847 | 27.847 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 | 0.15462 | 0.15462 | 0.15462 | 0.0 | 0.50 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.32825 | 0.32825 | 0.32825 | 0.0 | 1.06 Other | | 0.07754 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32695e+06 ave 1.32695e+06 max 1.32695e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326948 Ave neighs/atom = 331.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.934531195135, Press = 0.792063925672842 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 276.68352 -28459.908 0 -28316.887 -3413.7996 65036.841 23000 274.11841 -28463.215 0 -28321.52 420.40676 64988.328 Loop time of 29.9497 on 1 procs for 1000 steps with 4000 atoms Performance: 2.885 ns/day, 8.319 hours/ns, 33.389 timesteps/s 52.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.522 | 29.522 | 29.522 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14688 | 0.14688 | 0.14688 | 0.0 | 0.49 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.23632 | 0.23632 | 0.23632 | 0.0 | 0.79 Other | | 0.04477 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32043e+06 ave 1.32043e+06 max 1.32043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1320431 Ave neighs/atom = 330.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.034726534975, Press = 2.57436477056088 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 274.11841 -28463.215 0 -28321.52 420.40676 64988.328 24000 281.24754 -28462.752 0 -28317.372 -1101.9355 65007.035 Loop time of 31.9483 on 1 procs for 1000 steps with 4000 atoms Performance: 2.704 ns/day, 8.875 hours/ns, 31.301 timesteps/s 51.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.406 | 31.406 | 31.406 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12207 | 0.12207 | 0.12207 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.38259 | 0.38259 | 0.38259 | 0.0 | 1.20 Other | | 0.03788 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32749e+06 ave 1.32749e+06 max 1.32749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327494 Ave neighs/atom = 331.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.059432281761, Press = 0.277824981421139 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 281.24754 -28462.752 0 -28317.372 -1101.9355 65007.035 25000 275.12923 -28463.204 0 -28320.986 -5227.0434 65052.744 Loop time of 23.6626 on 1 procs for 1000 steps with 4000 atoms Performance: 3.651 ns/day, 6.573 hours/ns, 42.261 timesteps/s 61.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.291 | 23.291 | 23.291 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13865 | 0.13865 | 0.13865 | 0.0 | 0.59 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.20363 | 0.20363 | 0.20363 | 0.0 | 0.86 Other | | 0.02953 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32417e+06 ave 1.32417e+06 max 1.32417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1324170 Ave neighs/atom = 331.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.114434222564, Press = 1.7457487578926 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 275.12923 -28463.204 0 -28320.986 -5227.0434 65052.744 26000 279.83698 -28463.817 0 -28319.166 2882.5671 64960.169 Loop time of 20.0398 on 1 procs for 1000 steps with 4000 atoms Performance: 4.311 ns/day, 5.567 hours/ns, 49.901 timesteps/s 73.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.811 | 19.811 | 19.811 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052152 | 0.052152 | 0.052152 | 0.0 | 0.26 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14869 | 0.14869 | 0.14869 | 0.0 | 0.74 Other | | 0.02841 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32051e+06 ave 1.32051e+06 max 1.32051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1320508 Ave neighs/atom = 330.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.103063954726, Press = 1.89778276029851 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 279.83698 -28463.817 0 -28319.166 2882.5671 64960.169 27000 272.37761 -28465.317 0 -28324.522 -760.64136 64998.723 Loop time of 26.1136 on 1 procs for 1000 steps with 4000 atoms Performance: 3.309 ns/day, 7.254 hours/ns, 38.294 timesteps/s 54.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.812 | 25.812 | 25.812 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093541 | 0.093541 | 0.093541 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17289 | 0.17289 | 0.17289 | 0.0 | 0.66 Other | | 0.03557 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32991e+06 ave 1.32991e+06 max 1.32991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329907 Ave neighs/atom = 332.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.067660167582, Press = 0.655830258129022 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 272.37761 -28465.317 0 -28324.522 -760.64136 64998.723 28000 278.53544 -28463.463 0 -28319.485 -997.23828 65004.456 Loop time of 27.4101 on 1 procs for 1000 steps with 4000 atoms Performance: 3.152 ns/day, 7.614 hours/ns, 36.483 timesteps/s 51.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.992 | 26.992 | 26.992 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079746 | 0.079746 | 0.079746 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.28772 | 0.28772 | 0.28772 | 0.0 | 1.05 Other | | 0.05086 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.3282e+06 ave 1.3282e+06 max 1.3282e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328203 Ave neighs/atom = 332.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.035617663897, Press = 2.36703737645875 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 278.53544 -28463.463 0 -28319.485 -997.23828 65004.456 29000 266.05462 -28461.512 0 -28323.985 417.75414 64990.285 Loop time of 24.4421 on 1 procs for 1000 steps with 4000 atoms Performance: 3.535 ns/day, 6.789 hours/ns, 40.913 timesteps/s 60.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.13 | 24.13 | 24.13 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071913 | 0.071913 | 0.071913 | 0.0 | 0.29 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.20049 | 0.20049 | 0.20049 | 0.0 | 0.82 Other | | 0.03931 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32407e+06 ave 1.32407e+06 max 1.32407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1324067 Ave neighs/atom = 331.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.994939049578, Press = 1.37576049454535 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 266.05462 -28461.512 0 -28323.985 417.75414 64990.285 30000 272.09443 -28460.045 0 -28319.396 1530.44 64980.298 Loop time of 20.1055 on 1 procs for 1000 steps with 4000 atoms Performance: 4.297 ns/day, 5.585 hours/ns, 49.738 timesteps/s 73.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.897 | 19.897 | 19.897 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06003 | 0.06003 | 0.06003 | 0.0 | 0.30 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12835 | 0.12835 | 0.12835 | 0.0 | 0.64 Other | | 0.02049 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32869e+06 ave 1.32869e+06 max 1.32869e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328687 Ave neighs/atom = 332.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.030426071748, Press = 1.20232579938311 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 272.09443 -28460.045 0 -28319.396 1530.44 64980.298 31000 276.14642 -28460.67 0 -28317.927 3071.559 64962.13 Loop time of 18.4354 on 1 procs for 1000 steps with 4000 atoms Performance: 4.687 ns/day, 5.121 hours/ns, 54.243 timesteps/s 81.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.196 | 18.196 | 18.196 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056696 | 0.056696 | 0.056696 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.1619 | 0.1619 | 0.1619 | 0.0 | 0.88 Other | | 0.02078 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32715e+06 ave 1.32715e+06 max 1.32715e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327153 Ave neighs/atom = 331.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.060557728216, Press = 2.34643714141277 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 276.14642 -28460.67 0 -28317.927 3071.559 64962.13 32000 270.463 -28462.536 0 -28322.731 -234.52673 64996.504 Loop time of 20.2064 on 1 procs for 1000 steps with 4000 atoms Performance: 4.276 ns/day, 5.613 hours/ns, 49.489 timesteps/s 72.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.96 | 19.96 | 19.96 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061482 | 0.061482 | 0.061482 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16496 | 0.16496 | 0.16496 | 0.0 | 0.82 Other | | 0.02038 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.33131e+06 ave 1.33131e+06 max 1.33131e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331306 Ave neighs/atom = 332.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.116313311635, Press = -0.590870552384348 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 270.463 -28462.536 0 -28322.731 -234.52673 64996.504 33000 275.55882 -28462.837 0 -28320.397 -463.85456 64999.02 Loop time of 17.2932 on 1 procs for 1000 steps with 4000 atoms Performance: 4.996 ns/day, 4.804 hours/ns, 57.826 timesteps/s 82.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.064 | 17.064 | 17.064 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050404 | 0.050404 | 0.050404 | 0.0 | 0.29 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15868 | 0.15868 | 0.15868 | 0.0 | 0.92 Other | | 0.0199 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32551e+06 ave 1.32551e+06 max 1.32551e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1325512 Ave neighs/atom = 331.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.154534491743, Press = 0.908015926315017 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 275.55882 -28462.837 0 -28320.397 -463.85456 64999.02 34000 275.24728 -28461.524 0 -28319.246 50.896282 64995.127 Loop time of 17.4483 on 1 procs for 1000 steps with 4000 atoms Performance: 4.952 ns/day, 4.847 hours/ns, 57.312 timesteps/s 82.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.229 | 17.229 | 17.229 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051168 | 0.051168 | 0.051168 | 0.0 | 0.29 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13644 | 0.13644 | 0.13644 | 0.0 | 0.78 Other | | 0.03149 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.3275e+06 ave 1.3275e+06 max 1.3275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327499 Ave neighs/atom = 331.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209532547388, Press = 0.425798203950775 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 275.24728 -28461.524 0 -28319.246 50.896282 64995.127 35000 273.44909 -28458.66 0 -28317.312 -2569.4282 65029.307 Loop time of 24.1298 on 1 procs for 1000 steps with 4000 atoms Performance: 3.581 ns/day, 6.703 hours/ns, 41.443 timesteps/s 58.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.828 | 23.828 | 23.828 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061144 | 0.061144 | 0.061144 | 0.0 | 0.25 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.20349 | 0.20349 | 0.20349 | 0.0 | 0.84 Other | | 0.03702 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.3259e+06 ave 1.3259e+06 max 1.3259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1325896 Ave neighs/atom = 331.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.217146116469, Press = 0.891578968494041 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 273.44909 -28458.66 0 -28317.312 -2569.4282 65029.307 36000 275.39641 -28463.03 0 -28320.674 6228.7528 64923.028 Loop time of 21.0951 on 1 procs for 1000 steps with 4000 atoms Performance: 4.096 ns/day, 5.860 hours/ns, 47.404 timesteps/s 69.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.861 | 20.861 | 20.861 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071338 | 0.071338 | 0.071338 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14258 | 0.14258 | 0.14258 | 0.0 | 0.68 Other | | 0.02006 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32366e+06 ave 1.32366e+06 max 1.32366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1323661 Ave neighs/atom = 330.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.176814122425, Press = 0.979405324633182 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 275.39641 -28463.03 0 -28320.674 6228.7528 64923.028 37000 274.74573 -28464.787 0 -28322.768 -3635.6209 65032.309 Loop time of 17.0351 on 1 procs for 1000 steps with 4000 atoms Performance: 5.072 ns/day, 4.732 hours/ns, 58.702 timesteps/s 83.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.819 | 16.819 | 16.819 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066511 | 0.066511 | 0.066511 | 0.0 | 0.39 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.1215 | 0.1215 | 0.1215 | 0.0 | 0.71 Other | | 0.02759 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.33492e+06 ave 1.33492e+06 max 1.33492e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1334919 Ave neighs/atom = 333.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.160714729152, Press = 0.328917873344137 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 274.74573 -28464.787 0 -28322.768 -3635.6209 65032.309 38000 277.42265 -28465.043 0 -28321.64 1398.4572 64975.081 Loop time of 18.5299 on 1 procs for 1000 steps with 4000 atoms Performance: 4.663 ns/day, 5.147 hours/ns, 53.967 timesteps/s 82.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.286 | 18.286 | 18.286 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054544 | 0.054544 | 0.054544 | 0.0 | 0.29 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1636 | 0.1636 | 0.1636 | 0.0 | 0.88 Other | | 0.02577 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32353e+06 ave 1.32353e+06 max 1.32353e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1323528 Ave neighs/atom = 330.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.095548504229, Press = 1.21706788551578 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 277.42265 -28465.043 0 -28321.64 1398.4572 64975.081 39000 269.61893 -28459.703 0 -28320.334 1255.5639 64983.717 Loop time of 22.701 on 1 procs for 1000 steps with 4000 atoms Performance: 3.806 ns/day, 6.306 hours/ns, 44.051 timesteps/s 67.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.382 | 22.382 | 22.382 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092287 | 0.092287 | 0.092287 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18986 | 0.18986 | 0.18986 | 0.0 | 0.84 Other | | 0.03661 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32897e+06 ave 1.32897e+06 max 1.32897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328969 Ave neighs/atom = 332.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.079782363, Press = 1.25880406006346 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 269.61893 -28459.703 0 -28320.334 1255.5639 64983.717 40000 271.63705 -28464.246 0 -28323.834 336.89666 64987.595 Loop time of 14.7818 on 1 procs for 1000 steps with 4000 atoms Performance: 5.845 ns/day, 4.106 hours/ns, 67.651 timesteps/s 94.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.584 | 14.584 | 14.584 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050804 | 0.050804 | 0.050804 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12687 | 0.12687 | 0.12687 | 0.0 | 0.86 Other | | 0.01966 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32838e+06 ave 1.32838e+06 max 1.32838e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328383 Ave neighs/atom = 332.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.044813142585, Press = 0.497622873860937 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 271.63705 -28464.246 0 -28323.834 336.89666 64987.595 41000 275.75496 -28460.825 0 -28318.284 1369.166 64981.458 Loop time of 14.3424 on 1 procs for 1000 steps with 4000 atoms Performance: 6.024 ns/day, 3.984 hours/ns, 69.723 timesteps/s 95.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.162 | 14.162 | 14.162 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048169 | 0.048169 | 0.048169 | 0.0 | 0.34 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.11285 | 0.11285 | 0.11285 | 0.0 | 0.79 Other | | 0.0193 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32686e+06 ave 1.32686e+06 max 1.32686e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326857 Ave neighs/atom = 331.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.034977651813, Press = 0.901291185408477 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 275.75496 -28460.825 0 -28318.284 1369.166 64981.458 42000 267.63279 -28460.619 0 -28322.276 -406.57653 65001.097 Loop time of 14.6799 on 1 procs for 1000 steps with 4000 atoms Performance: 5.886 ns/day, 4.078 hours/ns, 68.120 timesteps/s 94.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.498 | 14.498 | 14.498 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049194 | 0.049194 | 0.049194 | 0.0 | 0.34 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11388 | 0.11388 | 0.11388 | 0.0 | 0.78 Other | | 0.01917 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.3272e+06 ave 1.3272e+06 max 1.3272e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327201 Ave neighs/atom = 331.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.046303109094, Press = 0.592783364005263 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 267.63279 -28460.619 0 -28322.276 -406.57653 65001.097 43000 274.83297 -28459.925 0 -28317.861 1337.6597 64982.927 Loop time of 15.096 on 1 procs for 1000 steps with 4000 atoms Performance: 5.723 ns/day, 4.193 hours/ns, 66.243 timesteps/s 95.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.891 | 14.891 | 14.891 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063472 | 0.063472 | 0.063472 | 0.0 | 0.42 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12212 | 0.12212 | 0.12212 | 0.0 | 0.81 Other | | 0.01958 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32628e+06 ave 1.32628e+06 max 1.32628e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326285 Ave neighs/atom = 331.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.058996441312, Press = 1.35832050583512 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 274.83297 -28459.925 0 -28317.861 1337.6597 64982.927 44000 273.77516 -28461.826 0 -28320.308 2380.4737 64968.101 Loop time of 15.7123 on 1 procs for 1000 steps with 4000 atoms Performance: 5.499 ns/day, 4.365 hours/ns, 63.644 timesteps/s 95.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.51 | 15.51 | 15.51 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053717 | 0.053717 | 0.053717 | 0.0 | 0.34 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12814 | 0.12814 | 0.12814 | 0.0 | 0.82 Other | | 0.02076 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32745e+06 ave 1.32745e+06 max 1.32745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327450 Ave neighs/atom = 331.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.106579296612, Press = 0.647534288297268 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 273.77516 -28461.826 0 -28320.308 2380.4737 64968.101 45000 275.28179 -28460.107 0 -28317.811 -3268.0398 65034.803 Loop time of 13.0357 on 1 procs for 1000 steps with 4000 atoms Performance: 6.628 ns/day, 3.621 hours/ns, 76.713 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.871 | 12.871 | 12.871 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044625 | 0.044625 | 0.044625 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10169 | 0.10169 | 0.10169 | 0.0 | 0.78 Other | | 0.01821 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32981e+06 ave 1.32981e+06 max 1.32981e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329807 Ave neighs/atom = 332.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.121446216511, Press = 0.889250209388014 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 275.28179 -28460.107 0 -28317.811 -3268.0398 65034.803 46000 270.96961 -28462.509 0 -28322.442 64.334118 64993.369 Loop time of 12.9159 on 1 procs for 1000 steps with 4000 atoms Performance: 6.689 ns/day, 3.588 hours/ns, 77.424 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.753 | 12.753 | 12.753 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043911 | 0.043911 | 0.043911 | 0.0 | 0.34 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10069 | 0.10069 | 0.10069 | 0.0 | 0.78 Other | | 0.01787 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32076e+06 ave 1.32076e+06 max 1.32076e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1320764 Ave neighs/atom = 330.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.162515558931, Press = 0.418723327017962 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 270.96961 -28462.509 0 -28322.442 64.334118 64993.369 47000 275.38844 -28462.515 0 -28320.164 -584.53799 65000.974 Loop time of 20.1566 on 1 procs for 1000 steps with 4000 atoms Performance: 4.286 ns/day, 5.599 hours/ns, 49.611 timesteps/s 71.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.957 | 19.957 | 19.957 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051587 | 0.051587 | 0.051587 | 0.0 | 0.26 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12748 | 0.12748 | 0.12748 | 0.0 | 0.63 Other | | 0.02014 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32768e+06 ave 1.32768e+06 max 1.32768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327675 Ave neighs/atom = 331.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.166448580598, Press = 1.42672400045317 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 275.38844 -28462.515 0 -28320.164 -584.53799 65000.974 48000 272.20277 -28460.672 0 -28319.967 2554.5412 64967.682 Loop time of 27.9556 on 1 procs for 1000 steps with 4000 atoms Performance: 3.091 ns/day, 7.765 hours/ns, 35.771 timesteps/s 55.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.627 | 27.627 | 27.627 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11714 | 0.11714 | 0.11714 | 0.0 | 0.42 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.19105 | 0.19105 | 0.19105 | 0.0 | 0.68 Other | | 0.02081 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32512e+06 ave 1.32512e+06 max 1.32512e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1325119 Ave neighs/atom = 331.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.176007910997, Press = 1.17923175642854 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 272.20277 -28460.672 0 -28319.967 2554.5412 64967.682 49000 271.50315 -28460.483 0 -28320.14 -93.185812 64998.105 Loop time of 22.3977 on 1 procs for 1000 steps with 4000 atoms Performance: 3.858 ns/day, 6.222 hours/ns, 44.647 timesteps/s 66.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.083 | 22.083 | 22.083 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068504 | 0.068504 | 0.068504 | 0.0 | 0.31 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.20733 | 0.20733 | 0.20733 | 0.0 | 0.93 Other | | 0.03916 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.33046e+06 ave 1.33046e+06 max 1.33046e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330463 Ave neighs/atom = 332.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210692125325, Press = 0.444745296012547 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 271.50315 -28460.483 0 -28320.14 -93.185812 64998.105 50000 273.8839 -28461.754 0 -28320.181 -1101.9055 65008.074 Loop time of 23.2414 on 1 procs for 1000 steps with 4000 atoms Performance: 3.718 ns/day, 6.456 hours/ns, 43.027 timesteps/s 63.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.01 | 23.01 | 23.01 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057881 | 0.057881 | 0.057881 | 0.0 | 0.25 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15369 | 0.15369 | 0.15369 | 0.0 | 0.66 Other | | 0.02001 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32467e+06 ave 1.32467e+06 max 1.32467e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1324670 Ave neighs/atom = 331.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205817886229, Press = 0.751901095234289 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 273.8839 -28461.754 0 -28320.181 -1101.9055 65008.074 51000 272.95672 -28462.745 0 -28321.651 4587.5417 64941.77 Loop time of 32.3869 on 1 procs for 1000 steps with 4000 atoms Performance: 2.668 ns/day, 8.996 hours/ns, 30.877 timesteps/s 43.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.751 | 31.751 | 31.751 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19161 | 0.19161 | 0.19161 | 0.0 | 0.59 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.40404 | 0.40404 | 0.40404 | 0.0 | 1.25 Other | | 0.04048 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32608e+06 ave 1.32608e+06 max 1.32608e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326076 Ave neighs/atom = 331.519 Neighbor list builds = 0 Dangerous builds = 0 64995.3446026348 ALL DONE Total wall time: 0:18:40 t run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 292.18274 -28450.957 0 -28299.924 -2767.1418 65044.661 52000 288.23611 -28448.083 0 -28299.091 634.51745 65009.753 Loop time of 30.243 on 1 procs for 1000 steps with 4000 atoms Performance: 2.857 ns/day, 8.401 hours/ns, 33.066 timesteps/s 47.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.889 | 29.889 | 29.889 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11145 | 0.11145 | 0.11145 | 0.0 | 0.37 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.20821 | 0.20821 | 0.20821 | 0.0 | 0.69 Other | | 0.0344 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.31801e+06 ave 1.31801e+06 max 1.31801e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1318009 Ave neighs/atom = 329.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.030386790713, Press = 0.497216927778377 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 288.23611 -28448.083 0 -28299.091 634.51745 65009.753 53000 294.45782 -28448.575 0 -28296.367 1371.6852 65001.157 Loop time of 33.5964 on 1 procs for 1000 steps with 4000 atoms Performance: 2.572 ns/day, 9.332 hours/ns, 29.765 timesteps/s 43.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.203 | 33.203 | 33.203 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12333 | 0.12333 | 0.12333 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.24855 | 0.24855 | 0.24855 | 0.0 | 0.74 Other | | 0.02107 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.3248e+06 ave 1.3248e+06 max 1.3248e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1324801 Ave neighs/atom = 331.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.037980040991, Press = 1.50862789294881 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 294.45782 -28448.575 0 -28296.367 1371.6852 65001.157 54000 293.24709 -28452.681 0 -28301.098 -632.37531 65017.787 Loop time of 33.1017 on 1 procs for 1000 steps with 4000 atoms Performance: 2.610 ns/day, 9.195 hours/ns, 30.210 timesteps/s 45.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.64 | 32.64 | 32.64 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20844 | 0.20844 | 0.20844 | 0.0 | 0.63 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20036 | 0.20036 | 0.20036 | 0.0 | 0.61 Other | | 0.05293 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32237e+06 ave 1.32237e+06 max 1.32237e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1322368 Ave neighs/atom = 330.592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.046493270566, Press = 0.734385087161154 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 293.24709 -28452.681 0 -28301.098 -632.37531 65017.787 55000 299.85499 -28447.089 0 -28292.091 -1944.054 65041.654 Loop time of 36.243 on 1 procs for 1000 steps with 4000 atoms Performance: 2.384 ns/day, 10.068 hours/ns, 27.592 timesteps/s 42.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.602 | 35.602 | 35.602 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13415 | 0.13415 | 0.13415 | 0.0 | 0.37 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.42531 | 0.42531 | 0.42531 | 0.0 | 1.17 Other | | 0.08111 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32448e+06 ave 1.32448e+06 max 1.32448e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1324477 Ave neighs/atom = 331.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.081599992271, Press = 0.882391856527269 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 299.85499 -28447.089 0 -28292.091 -1944.054 65041.654 56000 297.24591 -28453.394 0 -28299.744 -2991.6103 65044.245 Loop time of 34.8485 on 1 procs for 1000 steps with 4000 atoms Performance: 2.479 ns/day, 9.680 hours/ns, 28.696 timesteps/s 41.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.283 | 34.283 | 34.283 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13425 | 0.13425 | 0.13425 | 0.0 | 0.39 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.36199 | 0.36199 | 0.36199 | 0.0 | 1.04 Other | | 0.06949 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.3181e+06 ave 1.3181e+06 max 1.3181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1318097 Ave neighs/atom = 329.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.095785800029, Press = 0.969491481258733 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 297.24591 -28453.394 0 -28299.744 -2991.6103 65044.245 57000 288.62172 -28449.123 0 -28299.931 -2082.1412 65039.175 Loop time of 38.9091 on 1 procs for 1000 steps with 4000 atoms Performance: 2.221 ns/day, 10.808 hours/ns, 25.701 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 | 38.427 | 38.427 | 38.427 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12375 | 0.12375 | 0.12375 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31234 | 0.31234 | 0.31234 | 0.0 | 0.80 Other | | 0.04564 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32127e+06 ave 1.32127e+06 max 1.32127e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1321271 Ave neighs/atom = 330.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.097134546169, Press = 0.349809261918929 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 288.62172 -28449.123 0 -28299.931 -2082.1412 65039.175 58000 290.70618 -28451.42 0 -28301.151 251.48623 65009.353 Loop time of 39.0087 on 1 procs for 1000 steps with 4000 atoms Performance: 2.215 ns/day, 10.836 hours/ns, 25.635 timesteps/s 40.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.44 | 38.44 | 38.44 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18571 | 0.18571 | 0.18571 | 0.0 | 0.48 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.26405 | 0.26405 | 0.26405 | 0.0 | 0.68 Other | | 0.1185 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.31818e+06 ave 1.31818e+06 max 1.31818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1318185 Ave neighs/atom = 329.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.088005114913, Press = 0.522549249054431 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 290.70618 -28451.42 0 -28301.151 251.48623 65009.353 59000 296.68399 -28447.44 0 -28294.081 997.79121 65007.153 Loop time of 33.6896 on 1 procs for 1000 steps with 4000 atoms Performance: 2.565 ns/day, 9.358 hours/ns, 29.683 timesteps/s 43.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.293 | 33.293 | 33.293 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12575 | 0.12575 | 0.12575 | 0.0 | 0.37 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.23816 | 0.23816 | 0.23816 | 0.0 | 0.71 Other | | 0.03302 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32522e+06 ave 1.32522e+06 max 1.32522e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1325215 Ave neighs/atom = 331.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.110392296331, Press = 0.699168691356374 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 296.68399 -28447.44 0 -28294.081 997.79121 65007.153 60000 293.32228 -28453.619 0 -28301.997 2208.9704 64983.824 Loop time of 33.7434 on 1 procs for 1000 steps with 4000 atoms Performance: 2.561 ns/day, 9.373 hours/ns, 29.635 timesteps/s 43.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.22 | 33.22 | 33.22 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13794 | 0.13794 | 0.13794 | 0.0 | 0.41 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.31176 | 0.31176 | 0.31176 | 0.0 | 0.92 Other | | 0.07414 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32192e+06 ave 1.32192e+06 max 1.32192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1321922 Ave neighs/atom = 330.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.12444883817, Press = 1.46476221778728 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 293.32228 -28453.619 0 -28301.997 2208.9704 64983.824 61000 298.8306 -28453.025 0 -28298.556 -1677.0235 65029.365 Loop time of 32.5224 on 1 procs for 1000 steps with 4000 atoms Performance: 2.657 ns/day, 9.034 hours/ns, 30.748 timesteps/s 44.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.167 | 32.167 | 32.167 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10358 | 0.10358 | 0.10358 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21474 | 0.21474 | 0.21474 | 0.0 | 0.66 Other | | 0.03724 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32816e+06 ave 1.32816e+06 max 1.32816e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328161 Ave neighs/atom = 332.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.135825825143, Press = 0.993087413044245 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 298.8306 -28453.025 0 -28298.556 -1677.0235 65029.365 62000 295.24444 -28452.708 0 -28300.093 -1124.5439 65023.429 Loop time of 32.5698 on 1 procs for 1000 steps with 4000 atoms Performance: 2.653 ns/day, 9.047 hours/ns, 30.703 timesteps/s 44.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.091 | 32.091 | 32.091 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14153 | 0.14153 | 0.14153 | 0.0 | 0.43 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.26504 | 0.26504 | 0.26504 | 0.0 | 0.81 Other | | 0.07225 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32031e+06 ave 1.32031e+06 max 1.32031e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1320311 Ave neighs/atom = 330.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.167126618495, Press = 0.762300345728165 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 295.24444 -28452.708 0 -28300.093 -1124.5439 65023.429 63000 295.8758 -28451.98 0 -28299.038 -429.44197 65016.496 Loop time of 31.3965 on 1 procs for 1000 steps with 4000 atoms Performance: 2.752 ns/day, 8.721 hours/ns, 31.851 timesteps/s 44.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.07 | 31.07 | 31.07 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056345 | 0.056345 | 0.056345 | 0.0 | 0.18 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.23275 | 0.23275 | 0.23275 | 0.0 | 0.74 Other | | 0.03706 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32226e+06 ave 1.32226e+06 max 1.32226e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1322261 Ave neighs/atom = 330.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.189464669673, Press = 1.14874080208268 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 295.8758 -28451.98 0 -28299.038 -429.44197 65016.496 64000 292.53766 -28453.738 0 -28302.522 716.87609 65000.616 Loop time of 24.4108 on 1 procs for 1000 steps with 4000 atoms Performance: 3.539 ns/day, 6.781 hours/ns, 40.965 timesteps/s 57.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.092 | 24.092 | 24.092 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050249 | 0.050249 | 0.050249 | 0.0 | 0.21 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.2368 | 0.2368 | 0.2368 | 0.0 | 0.97 Other | | 0.03216 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.3221e+06 ave 1.3221e+06 max 1.3221e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1322103 Ave neighs/atom = 330.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.21328089518, Press = 0.976054001418378 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 292.53766 -28453.738 0 -28302.522 716.87609 65000.616 65000 290.42145 -28449.981 0 -28299.858 2596.9473 64984.66 Loop time of 24.1671 on 1 procs for 1000 steps with 4000 atoms Performance: 3.575 ns/day, 6.713 hours/ns, 41.378 timesteps/s 58.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.873 | 23.873 | 23.873 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093905 | 0.093905 | 0.093905 | 0.0 | 0.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.17926 | 0.17926 | 0.17926 | 0.0 | 0.74 Other | | 0.0208 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32496e+06 ave 1.32496e+06 max 1.32496e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1324957 Ave neighs/atom = 331.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.208755339645, Press = 1.27389532280657 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 290.42145 -28449.981 0 -28299.858 2596.9473 64984.66 66000 292.2337 -28451.031 0 -28299.972 -693.11586 65020.94 Loop time of 18.1952 on 1 procs for 1000 steps with 4000 atoms Performance: 4.748 ns/day, 5.054 hours/ns, 54.959 timesteps/s 77.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.933 | 17.933 | 17.933 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077696 | 0.077696 | 0.077696 | 0.0 | 0.43 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.16413 | 0.16413 | 0.16413 | 0.0 | 0.90 Other | | 0.02033 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32603e+06 ave 1.32603e+06 max 1.32603e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326026 Ave neighs/atom = 331.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.210273856602, Press = 1.53804204731192 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 292.2337 -28451.031 0 -28299.972 -693.11586 65020.94 67000 297.15454 -28451.96 0 -28298.358 -2198.7627 65037.142 Loop time of 21.7102 on 1 procs for 1000 steps with 4000 atoms Performance: 3.980 ns/day, 6.031 hours/ns, 46.061 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.455 | 21.455 | 21.455 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051913 | 0.051913 | 0.051913 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18249 | 0.18249 | 0.18249 | 0.0 | 0.84 Other | | 0.0206 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32233e+06 ave 1.32233e+06 max 1.32233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1322327 Ave neighs/atom = 330.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.204775311438, Press = 0.762728750662391 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 297.15454 -28451.96 0 -28298.358 -2198.7627 65037.142 68000 290.67285 -28452.175 0 -28301.923 59.347067 65010.308 Loop time of 21.6919 on 1 procs for 1000 steps with 4000 atoms Performance: 3.983 ns/day, 6.026 hours/ns, 46.100 timesteps/s 66.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.394 | 21.394 | 21.394 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06994 | 0.06994 | 0.06994 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.20713 | 0.20713 | 0.20713 | 0.0 | 0.95 Other | | 0.02082 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32067e+06 ave 1.32067e+06 max 1.32067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1320672 Ave neighs/atom = 330.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.198713977836, Press = 0.442189794473434 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 290.67285 -28452.175 0 -28301.923 59.347067 65010.308 69000 293.43625 -28448.884 0 -28297.203 696.00822 65008.543 Loop time of 21.7022 on 1 procs for 1000 steps with 4000 atoms Performance: 3.981 ns/day, 6.028 hours/ns, 46.078 timesteps/s 68.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.458 | 21.458 | 21.458 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069135 | 0.069135 | 0.069135 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15005 | 0.15005 | 0.15005 | 0.0 | 0.69 Other | | 0.02497 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32275e+06 ave 1.32275e+06 max 1.32275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1322752 Ave neighs/atom = 330.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.210146249474, Press = 0.911745331792113 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 293.43625 -28448.884 0 -28297.203 696.00822 65008.543 70000 285.96182 -28451.795 0 -28303.978 -3476.04 65050.988 Loop time of 18.9 on 1 procs for 1000 steps with 4000 atoms Performance: 4.571 ns/day, 5.250 hours/ns, 52.910 timesteps/s 75.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.67 | 18.67 | 18.67 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065271 | 0.065271 | 0.065271 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14356 | 0.14356 | 0.14356 | 0.0 | 0.76 Other | | 0.02085 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.32433e+06 ave 1.32433e+06 max 1.32433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1324334 Ave neighs/atom = 331.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.194402477586, Press = 0.802021846467147 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 285.96182 -28451.795 0 -28303.978 -3476.04 65050.988 71000 298.03302 -28451.232 0 -28297.175 -3126.6851 65048.85 Loop time of 20.971 on 1 procs for 1000 steps with 4000 atoms Performance: 4.120 ns/day, 5.825 hours/ns, 47.685 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.67 | 20.67 | 20.67 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084683 | 0.084683 | 0.084683 | 0.0 | 0.40 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19503 | 0.19503 | 0.19503 | 0.0 | 0.93 Other | | 0.02086 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.31786e+06 ave 1.31786e+06 max 1.31786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1317859 Ave neighs/atom = 329.465 Neighbor list builds = 0 Dangerous builds = 0 65012.7837630198 ALL DONE Total wall time: 0:27:45