LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.85531 2.85531 2.85531 Created orthogonal box = (0 0 0) to (28.5531 28.5531 28.5531) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 4.512 | 4.512 | 4.512 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -8025.9646 0 -7950.2173 3475.5791 23278.819 1000 267.79997 -7940.0517 0 -7870.8546 396.41532 23388.511 Loop time of 12.7244 on 1 procs for 1000 steps with 2000 atoms Performance: 6.790 ns/day, 3.535 hours/ns, 78.589 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.587 | 12.587 | 12.587 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021366 | 0.021366 | 0.021366 | 0.0 | 0.17 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10588 | 0.10588 | 0.10588 | 0.0 | 0.83 Other | | 0.009825 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 297765 ave 297765 max 297765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297765 Ave neighs/atom = 148.882 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) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 267.79997 -7940.0517 0 -7870.8546 396.41532 23388.511 2000 296.60115 -7946.9959 0 -7870.3568 -785.72773 23395.746 Loop time of 13.9628 on 1 procs for 1000 steps with 2000 atoms Performance: 6.188 ns/day, 3.879 hours/ns, 71.619 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 | 13.799 | 13.799 | 13.799 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035311 | 0.035311 | 0.035311 | 0.0 | 0.25 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10213 | 0.10213 | 0.10213 | 0.0 | 0.73 Other | | 0.02604 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5682 ave 5682 max 5682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283821 ave 283821 max 283821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283821 Ave neighs/atom = 141.911 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) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 296.60115 -7946.9959 0 -7870.3568 -785.72773 23395.746 3000 279.35703 -7943.7098 0 -7871.5265 2108.673 23357.687 Loop time of 11.4285 on 1 procs for 1000 steps with 2000 atoms Performance: 7.560 ns/day, 3.175 hours/ns, 87.501 timesteps/s 69.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.308 | 11.308 | 11.308 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037279 | 0.037279 | 0.037279 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.073161 | 0.073161 | 0.073161 | 0.0 | 0.64 Other | | 0.009581 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5606 ave 5606 max 5606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283361 ave 283361 max 283361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283361 Ave neighs/atom = 141.68 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) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 279.35703 -7943.7098 0 -7871.5265 2108.673 23357.687 4000 295.7342 -7946.1271 0 -7869.7121 2547.1419 23356.83 Loop time of 11.8404 on 1 procs for 1000 steps with 2000 atoms Performance: 7.297 ns/day, 3.289 hours/ns, 84.457 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.738 | 11.738 | 11.738 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021027 | 0.021027 | 0.021027 | 0.0 | 0.18 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.071326 | 0.071326 | 0.071326 | 0.0 | 0.60 Other | | 0.009569 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5660 ave 5660 max 5660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 285055 ave 285055 max 285055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285055 Ave neighs/atom = 142.528 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) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 295.7342 -7946.1271 0 -7869.7121 2547.1419 23356.83 5000 294.57421 -7948.0676 0 -7871.9523 887.94891 23382.706 Loop time of 12.8457 on 1 procs for 1000 steps with 2000 atoms Performance: 6.726 ns/day, 3.568 hours/ns, 77.847 timesteps/s 64.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.704 | 12.704 | 12.704 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037588 | 0.037588 | 0.037588 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.084147 | 0.084147 | 0.084147 | 0.0 | 0.66 Other | | 0.02006 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5683 ave 5683 max 5683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 285496 ave 285496 max 285496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285496 Ave neighs/atom = 142.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.165541982473, Press = -106.544232326261 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 294.57421 -7948.0676 0 -7871.9523 887.94891 23382.706 6000 284.22811 -7942.7851 0 -7869.3431 1077.401 23375.692 Loop time of 13.271 on 1 procs for 1000 steps with 2000 atoms Performance: 6.510 ns/day, 3.686 hours/ns, 75.353 timesteps/s 62.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.116 | 13.116 | 13.116 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0373 | 0.0373 | 0.0373 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10808 | 0.10808 | 0.10808 | 0.0 | 0.81 Other | | 0.009876 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5615 ave 5615 max 5615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 284313 ave 284313 max 284313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284313 Ave neighs/atom = 142.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.629272402851, Press = -33.0109250071888 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 284.22811 -7942.7851 0 -7869.3431 1077.401 23375.692 7000 294.81567 -7947.845 0 -7871.6673 1660.3388 23373.838 Loop time of 13.3474 on 1 procs for 1000 steps with 2000 atoms Performance: 6.473 ns/day, 3.708 hours/ns, 74.921 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.205 | 13.205 | 13.205 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022511 | 0.022511 | 0.022511 | 0.0 | 0.17 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10995 | 0.10995 | 0.10995 | 0.0 | 0.82 Other | | 0.01016 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5684 ave 5684 max 5684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 284286 ave 284286 max 284286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284286 Ave neighs/atom = 142.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910330296855, Press = -34.2312354044163 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 294.81567 -7947.845 0 -7871.6673 1660.3388 23373.838 8000 290.38311 -7945.4086 0 -7870.3762 698.49236 23379.584 Loop time of 13.0874 on 1 procs for 1000 steps with 2000 atoms Performance: 6.602 ns/day, 3.635 hours/ns, 76.409 timesteps/s 60.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.907 | 12.907 | 12.907 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036889 | 0.036889 | 0.036889 | 0.0 | 0.28 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.13443 | 0.13443 | 0.13443 | 0.0 | 1.03 Other | | 0.009539 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 284208 ave 284208 max 284208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284208 Ave neighs/atom = 142.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.974019046438, Press = -39.5474648851544 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 290.38311 -7945.4086 0 -7870.3762 698.49236 23379.584 9000 295.01383 -7947.0781 0 -7870.8492 432.18275 23394.751 Loop time of 12.8771 on 1 procs for 1000 steps with 2000 atoms Performance: 6.710 ns/day, 3.577 hours/ns, 77.657 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.752 | 12.752 | 12.752 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021539 | 0.021539 | 0.021539 | 0.0 | 0.17 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.061732 | 0.061732 | 0.061732 | 0.0 | 0.48 Other | | 0.0414 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5626 ave 5626 max 5626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 284139 ave 284139 max 284139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284139 Ave neighs/atom = 142.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.960366281341, Press = -18.2730316011181 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 295.01383 -7947.0781 0 -7870.8492 432.18275 23394.751 10000 291.33872 -7946.1643 0 -7870.885 -814.80882 23407.033 Loop time of 13.4717 on 1 procs for 1000 steps with 2000 atoms Performance: 6.413 ns/day, 3.742 hours/ns, 74.229 timesteps/s 60.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.295 | 13.295 | 13.295 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053176 | 0.053176 | 0.053176 | 0.0 | 0.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.09427 | 0.09427 | 0.09427 | 0.0 | 0.70 Other | | 0.02922 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5601 ave 5601 max 5601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283476 ave 283476 max 283476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283476 Ave neighs/atom = 141.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.065744621326, Press = -9.41189578310733 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 291.33872 -7946.1643 0 -7870.885 -814.80882 23407.033 11000 291.47097 -7944.633 0 -7869.3195 -2112.252 23425.563 Loop time of 13.7601 on 1 procs for 1000 steps with 2000 atoms Performance: 6.279 ns/day, 3.822 hours/ns, 72.674 timesteps/s 62.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.645 | 13.645 | 13.645 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022704 | 0.022704 | 0.022704 | 0.0 | 0.17 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.066768 | 0.066768 | 0.066768 | 0.0 | 0.49 Other | | 0.02585 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5629 ave 5629 max 5629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282921 ave 282921 max 282921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282921 Ave neighs/atom = 141.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.250390836271, Press = -6.55109361964818 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 291.47097 -7944.633 0 -7869.3195 -2112.252 23425.563 12000 286.83225 -7948.046 0 -7873.9311 -2409.5827 23420.094 Loop time of 12.9303 on 1 procs for 1000 steps with 2000 atoms Performance: 6.682 ns/day, 3.592 hours/ns, 77.338 timesteps/s 65.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.796 | 12.796 | 12.796 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022425 | 0.022425 | 0.022425 | 0.0 | 0.17 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10122 | 0.10122 | 0.10122 | 0.0 | 0.78 Other | | 0.01036 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282399 ave 282399 max 282399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282399 Ave neighs/atom = 141.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.350871974556, Press = 3.18790555704779 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 286.83225 -7948.046 0 -7873.9311 -2409.5827 23420.094 13000 294.55747 -7946.3797 0 -7870.2687 -1959.4278 23419.191 Loop time of 13.7894 on 1 procs for 1000 steps with 2000 atoms Performance: 6.266 ns/day, 3.830 hours/ns, 72.519 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.647 | 13.647 | 13.647 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026656 | 0.026656 | 0.026656 | 0.0 | 0.19 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10585 | 0.10585 | 0.10585 | 0.0 | 0.77 Other | | 0.01026 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5612 ave 5612 max 5612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282590 ave 282590 max 282590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282590 Ave neighs/atom = 141.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.081682442898, Press = 5.73090722674475 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 294.55747 -7946.3797 0 -7870.2687 -1959.4278 23419.191 14000 294.3071 -7947.0677 0 -7871.0214 -2048.7198 23419.43 Loop time of 15.3728 on 1 procs for 1000 steps with 2000 atoms Performance: 5.620 ns/day, 4.270 hours/ns, 65.050 timesteps/s 57.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.172 | 15.172 | 15.172 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06696 | 0.06696 | 0.06696 | 0.0 | 0.44 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.10726 | 0.10726 | 0.10726 | 0.0 | 0.70 Other | | 0.02653 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282604 ave 282604 max 282604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282604 Ave neighs/atom = 141.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.127515040458, Press = 12.9261439370449 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 294.3071 -7947.0677 0 -7871.0214 -2048.7198 23419.43 15000 288.34253 -7947.7367 0 -7873.2316 472.03473 23382.518 Loop time of 13.1794 on 1 procs for 1000 steps with 2000 atoms Performance: 6.556 ns/day, 3.661 hours/ns, 75.876 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.025 | 13.025 | 13.025 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022448 | 0.022448 | 0.022448 | 0.0 | 0.17 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.1218 | 0.1218 | 0.1218 | 0.0 | 0.92 Other | | 0.01023 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5618 ave 5618 max 5618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282554 ave 282554 max 282554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282554 Ave neighs/atom = 141.277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.036804017505, Press = 4.96047548594787 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 288.34253 -7947.7367 0 -7873.2316 472.03473 23382.518 16000 298.79195 -7946.0462 0 -7868.8411 1228.1103 23377.645 Loop time of 12.629 on 1 procs for 1000 steps with 2000 atoms Performance: 6.841 ns/day, 3.508 hours/ns, 79.183 timesteps/s 66.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.503 | 12.503 | 12.503 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034385 | 0.034385 | 0.034385 | 0.0 | 0.27 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.06545 | 0.06545 | 0.06545 | 0.0 | 0.52 Other | | 0.02595 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5614 ave 5614 max 5614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283792 ave 283792 max 283792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283792 Ave neighs/atom = 141.896 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.009306462521, Press = 2.37954677691552 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 298.79195 -7946.0462 0 -7868.8411 1228.1103 23377.645 17000 295.05458 -7949.0975 0 -7872.858 1419.5584 23364.297 Loop time of 12.0981 on 1 procs for 1000 steps with 2000 atoms Performance: 7.142 ns/day, 3.361 hours/ns, 82.658 timesteps/s 65.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.941 | 11.941 | 11.941 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036496 | 0.036496 | 0.036496 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.1109 | 0.1109 | 0.1109 | 0.0 | 0.92 Other | | 0.009727 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5593 ave 5593 max 5593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 284373 ave 284373 max 284373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284373 Ave neighs/atom = 142.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88731288894, Press = 4.74483547759784 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 295.05458 -7949.0975 0 -7872.858 1419.5584 23364.297 18000 298.63884 -7948.1793 0 -7871.0137 581.92375 23376.576 Loop time of 12.863 on 1 procs for 1000 steps with 2000 atoms Performance: 6.717 ns/day, 3.573 hours/ns, 77.742 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.726 | 12.726 | 12.726 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058818 | 0.058818 | 0.058818 | 0.0 | 0.46 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.067459 | 0.067459 | 0.067459 | 0.0 | 0.52 Other | | 0.01047 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5661 ave 5661 max 5661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 285101 ave 285101 max 285101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285101 Ave neighs/atom = 142.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846772839847, Press = 0.708004438068594 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 298.63884 -7948.1793 0 -7871.0137 581.92375 23376.576 19000 291.0899 -7946.2448 0 -7871.0297 3163.9674 23341.917 Loop time of 11.773 on 1 procs for 1000 steps with 2000 atoms Performance: 7.339 ns/day, 3.270 hours/ns, 84.940 timesteps/s 69.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.636 | 11.636 | 11.636 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037342 | 0.037342 | 0.037342 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.074523 | 0.074523 | 0.074523 | 0.0 | 0.63 Other | | 0.02544 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5670 ave 5670 max 5670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 285236 ave 285236 max 285236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285236 Ave neighs/atom = 142.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.665575283938, Press = -4.06109277714467 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 291.0899 -7946.2448 0 -7871.0297 3163.9674 23341.917 20000 299.71977 -7946.2533 0 -7868.8084 2931.0501 23353.284 Loop time of 11.7156 on 1 procs for 1000 steps with 2000 atoms Performance: 7.375 ns/day, 3.254 hours/ns, 85.357 timesteps/s 73.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.617 | 11.617 | 11.617 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022733 | 0.022733 | 0.022733 | 0.0 | 0.19 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.065963 | 0.065963 | 0.065963 | 0.0 | 0.56 Other | | 0.01019 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5720 ave 5720 max 5720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 286457 ave 286457 max 286457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286457 Ave neighs/atom = 143.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.580121722266, Press = -5.03832447409292 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 299.71977 -7946.2533 0 -7868.8084 2931.0501 23353.284 21000 281.8489 -7947.7296 0 -7874.9024 358.89768 23382.314 Loop time of 13.53 on 1 procs for 1000 steps with 2000 atoms Performance: 6.386 ns/day, 3.758 hours/ns, 73.910 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.319 | 13.319 | 13.319 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051887 | 0.051887 | 0.051887 | 0.0 | 0.38 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.14896 | 0.14896 | 0.14896 | 0.0 | 1.10 Other | | 0.01012 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5625 ave 5625 max 5625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 285867 ave 285867 max 285867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285867 Ave neighs/atom = 142.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.495376640791, Press = -2.91666081883206 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 281.8489 -7947.7296 0 -7874.9024 358.89768 23382.314 22000 294.10413 -7947.3901 0 -7871.3963 -401.41034 23397.339 Loop time of 12.124 on 1 procs for 1000 steps with 2000 atoms Performance: 7.126 ns/day, 3.368 hours/ns, 82.481 timesteps/s 70.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.999 | 11.999 | 11.999 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022112 | 0.022112 | 0.022112 | 0.0 | 0.18 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.078661 | 0.078661 | 0.078661 | 0.0 | 0.65 Other | | 0.02429 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5623 ave 5623 max 5623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283976 ave 283976 max 283976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283976 Ave neighs/atom = 141.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.497418739345, Press = -3.99773822903052 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 294.10413 -7947.3901 0 -7871.3963 -401.41034 23397.339 23000 301.79906 -7943.0014 0 -7865.0192 -1333.3501 23416.751 Loop time of 12.0765 on 1 procs for 1000 steps with 2000 atoms Performance: 7.154 ns/day, 3.355 hours/ns, 82.806 timesteps/s 71.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.909 | 11.909 | 11.909 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038716 | 0.038716 | 0.038716 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1181 | 0.1181 | 0.1181 | 0.0 | 0.98 Other | | 0.01039 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5638 ave 5638 max 5638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283288 ave 283288 max 283288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283288 Ave neighs/atom = 141.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.595671169914, Press = -1.50305566195413 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 301.79906 -7943.0014 0 -7865.0192 -1333.3501 23416.751 24000 288.34703 -7946.0788 0 -7871.5725 -1380.9969 23409.808 Loop time of 10.7032 on 1 procs for 1000 steps with 2000 atoms Performance: 8.072 ns/day, 2.973 hours/ns, 93.430 timesteps/s 77.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.591 | 10.591 | 10.591 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021856 | 0.021856 | 0.021856 | 0.0 | 0.20 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.080522 | 0.080522 | 0.080522 | 0.0 | 0.75 Other | | 0.0102 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5623 ave 5623 max 5623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282705 ave 282705 max 282705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282705 Ave neighs/atom = 141.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.704385082978, Press = -0.751906203529468 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 288.34703 -7946.0788 0 -7871.5725 -1380.9969 23409.808 25000 296.2269 -7943.7773 0 -7867.2349 -957.35447 23412.779 Loop time of 11.2842 on 1 procs for 1000 steps with 2000 atoms Performance: 7.657 ns/day, 3.134 hours/ns, 88.620 timesteps/s 75.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.172 | 11.172 | 11.172 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022369 | 0.022369 | 0.022369 | 0.0 | 0.20 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.080281 | 0.080281 | 0.080281 | 0.0 | 0.71 Other | | 0.01001 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282897 ave 282897 max 282897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282897 Ave neighs/atom = 141.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845385145155, Press = -0.000259197912818498 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 296.2269 -7943.7773 0 -7867.2349 -957.35447 23412.779 26000 294.43865 -7945.6882 0 -7869.6079 -1217.5821 23405.695 Loop time of 11.789 on 1 procs for 1000 steps with 2000 atoms Performance: 7.329 ns/day, 3.275 hours/ns, 84.825 timesteps/s 70.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.65 | 11.65 | 11.65 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03751 | 0.03751 | 0.03751 | 0.0 | 0.32 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.079687 | 0.079687 | 0.079687 | 0.0 | 0.68 Other | | 0.02212 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283600 ave 283600 max 283600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283600 Ave neighs/atom = 141.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.83630133057, Press = -0.37524564303045 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 294.43865 -7945.6882 0 -7869.6079 -1217.5821 23405.695 27000 295.86933 -7945.9933 0 -7869.5433 -1281.4462 23411.13 Loop time of 12.141 on 1 procs for 1000 steps with 2000 atoms Performance: 7.116 ns/day, 3.372 hours/ns, 82.366 timesteps/s 68.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.016 | 12.016 | 12.016 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037507 | 0.037507 | 0.037507 | 0.0 | 0.31 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.076938 | 0.076938 | 0.076938 | 0.0 | 0.63 Other | | 0.01006 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5646 ave 5646 max 5646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283091 ave 283091 max 283091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283091 Ave neighs/atom = 141.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760674136568, Press = -1.24534618485053 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 295.86933 -7945.9933 0 -7869.5433 -1281.4462 23411.13 28000 291.78718 -7948.2005 0 -7872.8053 -1244.9724 23407.814 Loop time of 11.9524 on 1 procs for 1000 steps with 2000 atoms Performance: 7.229 ns/day, 3.320 hours/ns, 83.665 timesteps/s 72.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.789 | 11.789 | 11.789 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038541 | 0.038541 | 0.038541 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11494 | 0.11494 | 0.11494 | 0.0 | 0.96 Other | | 0.01014 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5595 ave 5595 max 5595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282658 ave 282658 max 282658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282658 Ave neighs/atom = 141.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.662864498072, Press = -0.41751834025043 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 291.78718 -7948.2005 0 -7872.8053 -1244.9724 23407.814 29000 285.59409 -7945.095 0 -7871.3 -2242.0611 23424.775 Loop time of 11.2611 on 1 procs for 1000 steps with 2000 atoms Performance: 7.672 ns/day, 3.128 hours/ns, 88.802 timesteps/s 74.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.12 | 11.12 | 11.12 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03872 | 0.03872 | 0.03872 | 0.0 | 0.34 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.092688 | 0.092688 | 0.092688 | 0.0 | 0.82 Other | | 0.009873 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5611 ave 5611 max 5611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282659 ave 282659 max 282659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282659 Ave neighs/atom = 141.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.654991669082, Press = -0.321043330405027 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 285.59409 -7945.095 0 -7871.3 -2242.0611 23424.775 30000 291.80346 -7942.7635 0 -7867.3641 -2933.5198 23438.995 Loop time of 11.7976 on 1 procs for 1000 steps with 2000 atoms Performance: 7.324 ns/day, 3.277 hours/ns, 84.763 timesteps/s 70.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.658 | 11.658 | 11.658 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037837 | 0.037837 | 0.037837 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.064219 | 0.064219 | 0.064219 | 0.0 | 0.54 Other | | 0.03778 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5605 ave 5605 max 5605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282022 ave 282022 max 282022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282022 Ave neighs/atom = 141.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.610239643583, Press = 0.911672437869974 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 291.80346 -7942.7635 0 -7867.3641 -2933.5198 23438.995 31000 293.71303 -7947.3641 0 -7871.4712 -1486.3036 23414.567 Loop time of 12.2928 on 1 procs for 1000 steps with 2000 atoms Performance: 7.029 ns/day, 3.415 hours/ns, 81.349 timesteps/s 69.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.136 | 12.136 | 12.136 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022068 | 0.022068 | 0.022068 | 0.0 | 0.18 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.12517 | 0.12517 | 0.12517 | 0.0 | 1.02 Other | | 0.01001 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5605 ave 5605 max 5605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 281669 ave 281669 max 281669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281669 Ave neighs/atom = 140.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.712422808709, Press = 0.570432498714862 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 293.71303 -7947.3641 0 -7871.4712 -1486.3036 23414.567 32000 304.06739 -7942.5031 0 -7863.9348 -866.08822 23415.904 Loop time of 11.3179 on 1 procs for 1000 steps with 2000 atoms Performance: 7.634 ns/day, 3.144 hours/ns, 88.356 timesteps/s 72.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.191 | 11.191 | 11.191 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02145 | 0.02145 | 0.02145 | 0.0 | 0.19 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.095496 | 0.095496 | 0.095496 | 0.0 | 0.84 Other | | 0.009646 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5619 ave 5619 max 5619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282952 ave 282952 max 282952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282952 Ave neighs/atom = 141.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.801732562553, Press = 2.06023607804868 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 304.06739 -7942.5031 0 -7863.9348 -866.08822 23415.904 33000 295.6029 -7947.1752 0 -7870.794 -653.54386 23401.869 Loop time of 11.5716 on 1 procs for 1000 steps with 2000 atoms Performance: 7.467 ns/day, 3.214 hours/ns, 86.419 timesteps/s 73.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.461 | 11.461 | 11.461 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022882 | 0.022882 | 0.022882 | 0.0 | 0.20 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.077915 | 0.077915 | 0.077915 | 0.0 | 0.67 Other | | 0.01024 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5625 ave 5625 max 5625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282910 ave 282910 max 282910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282910 Ave neighs/atom = 141.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905149806429, Press = 0.837368478983066 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 295.6029 -7947.1752 0 -7870.794 -653.54386 23401.869 34000 287.08224 -7943.5051 0 -7869.3257 -138.1565 23398.897 Loop time of 10.2409 on 1 procs for 1000 steps with 2000 atoms Performance: 8.437 ns/day, 2.845 hours/ns, 97.648 timesteps/s 77.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.137 | 10.137 | 10.137 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033494 | 0.033494 | 0.033494 | 0.0 | 0.33 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.061309 | 0.061309 | 0.061309 | 0.0 | 0.60 Other | | 0.009525 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5633 ave 5633 max 5633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283088 ave 283088 max 283088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283088 Ave neighs/atom = 141.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903289342658, Press = 0.552415823654741 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 287.08224 -7943.5051 0 -7869.3257 -138.1565 23398.897 35000 289.33352 -7946.8541 0 -7872.0929 223.11994 23384.913 Loop time of 11.1525 on 1 procs for 1000 steps with 2000 atoms Performance: 7.747 ns/day, 3.098 hours/ns, 89.666 timesteps/s 72.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.011 | 11.011 | 11.011 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021343 | 0.021343 | 0.021343 | 0.0 | 0.19 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10978 | 0.10978 | 0.10978 | 0.0 | 0.98 Other | | 0.009886 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5655 ave 5655 max 5655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283263 ave 283263 max 283263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283263 Ave neighs/atom = 141.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899944007043, Press = 1.11621447632546 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 289.33352 -7946.8541 0 -7872.0929 223.11994 23384.913 36000 300.13624 -7944.8919 0 -7867.3394 582.59342 23387.837 Loop time of 12.0417 on 1 procs for 1000 steps with 2000 atoms Performance: 7.175 ns/day, 3.345 hours/ns, 83.044 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.908 | 11.908 | 11.908 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041818 | 0.041818 | 0.041818 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.082162 | 0.082162 | 0.082162 | 0.0 | 0.68 Other | | 0.01 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5608 ave 5608 max 5608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283997 ave 283997 max 283997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283997 Ave neighs/atom = 141.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.944027603744, Press = 1.28397381712218 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 300.13624 -7944.8919 0 -7867.3394 582.59342 23387.837 37000 292.64995 -7946.5792 0 -7870.9611 1494.2182 23370.984 Loop time of 11.3081 on 1 procs for 1000 steps with 2000 atoms Performance: 7.641 ns/day, 3.141 hours/ns, 88.432 timesteps/s 78.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.186 | 11.186 | 11.186 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042142 | 0.042142 | 0.042142 | 0.0 | 0.37 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.069317 | 0.069317 | 0.069317 | 0.0 | 0.61 Other | | 0.0109 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5622 ave 5622 max 5622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 284049 ave 284049 max 284049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284049 Ave neighs/atom = 142.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.96092374503, Press = 2.59684102181137 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 292.64995 -7946.5792 0 -7870.9611 1494.2182 23370.984 38000 289.292 -7944.7852 0 -7870.0347 2130.8507 23363.975 Loop time of 9.48389 on 1 procs for 1000 steps with 2000 atoms Performance: 9.110 ns/day, 2.634 hours/ns, 105.442 timesteps/s 85.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3816 | 9.3816 | 9.3816 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029351 | 0.029351 | 0.029351 | 0.0 | 0.31 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.062945 | 0.062945 | 0.062945 | 0.0 | 0.66 Other | | 0.00994 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5654 ave 5654 max 5654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 284778 ave 284778 max 284778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284778 Ave neighs/atom = 142.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.931366485485, Press = 3.30182295605489 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 289.292 -7944.7852 0 -7870.0347 2130.8507 23363.975 39000 297.18767 -7948.6911 0 -7871.9004 1185.986 23373.816 Loop time of 8.07979 on 1 procs for 1000 steps with 2000 atoms Performance: 10.693 ns/day, 2.244 hours/ns, 123.766 timesteps/s 97.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9766 | 7.9766 | 7.9766 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032673 | 0.032673 | 0.032673 | 0.0 | 0.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.060515 | 0.060515 | 0.060515 | 0.0 | 0.75 Other | | 0.01 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 285309 ave 285309 max 285309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285309 Ave neighs/atom = 142.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.879744553175, Press = 1.0409844353868 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 297.18767 -7948.6911 0 -7871.9004 1185.986 23373.816 40000 289.37143 -7945.7295 0 -7870.9585 1113.6149 23378.272 Loop time of 8.42963 on 1 procs for 1000 steps with 2000 atoms Performance: 10.250 ns/day, 2.342 hours/ns, 118.629 timesteps/s 92.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3381 | 8.3381 | 8.3381 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020986 | 0.020986 | 0.020986 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.060436 | 0.060436 | 0.060436 | 0.0 | 0.72 Other | | 0.01004 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5658 ave 5658 max 5658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 284807 ave 284807 max 284807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284807 Ave neighs/atom = 142.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.796574460015, Press = -0.210178842943383 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 289.37143 -7945.7295 0 -7870.9585 1113.6149 23378.272 41000 288.55504 -7946.5655 0 -7872.0055 1101.674 23376.056 Loop time of 8.29076 on 1 procs for 1000 steps with 2000 atoms Performance: 10.421 ns/day, 2.303 hours/ns, 120.616 timesteps/s 94.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.199 | 8.199 | 8.199 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02053 | 0.02053 | 0.02053 | 0.0 | 0.25 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.061109 | 0.061109 | 0.061109 | 0.0 | 0.74 Other | | 0.01013 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 284455 ave 284455 max 284455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284455 Ave neighs/atom = 142.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.801505324258, Press = -0.0542080997180397 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 288.55504 -7946.5655 0 -7872.0055 1101.674 23376.056 42000 287.61098 -7947.6616 0 -7873.3455 2133.7055 23359.472 Loop time of 8.1831 on 1 procs for 1000 steps with 2000 atoms Performance: 10.558 ns/day, 2.273 hours/ns, 122.203 timesteps/s 94.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0755 | 8.0755 | 8.0755 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03756 | 0.03756 | 0.03756 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.060005 | 0.060005 | 0.060005 | 0.0 | 0.73 Other | | 0.009969 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5632 ave 5632 max 5632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 284250 ave 284250 max 284250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284250 Ave neighs/atom = 142.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.733664493432, Press = 0.738291154016197 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 287.61098 -7947.6616 0 -7873.3455 2133.7055 23359.472 43000 294.81794 -7948.0275 0 -7871.8492 2897.8604 23349.192 Loop time of 8.73879 on 1 procs for 1000 steps with 2000 atoms Performance: 9.887 ns/day, 2.427 hours/ns, 114.432 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6345 | 8.6345 | 8.6345 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022806 | 0.022806 | 0.022806 | 0.0 | 0.26 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.070033 | 0.070033 | 0.070033 | 0.0 | 0.80 Other | | 0.0114 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5612 ave 5612 max 5612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 285065 ave 285065 max 285065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285065 Ave neighs/atom = 142.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.767125842043, Press = -0.286530490022635 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 294.81794 -7948.0275 0 -7871.8492 2897.8604 23349.192 44000 300.39594 -7946.872 0 -7869.2524 3247.0493 23347.868 Loop time of 9.08185 on 1 procs for 1000 steps with 2000 atoms Performance: 9.513 ns/day, 2.523 hours/ns, 110.110 timesteps/s 94.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9798 | 8.9798 | 8.9798 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023234 | 0.023234 | 0.023234 | 0.0 | 0.26 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.068254 | 0.068254 | 0.068254 | 0.0 | 0.75 Other | | 0.01058 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5658 ave 5658 max 5658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 285648 ave 285648 max 285648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285648 Ave neighs/atom = 142.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.821418209787, Press = -0.579116668982499 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 300.39594 -7946.872 0 -7869.2524 3247.0493 23347.868 45000 295.76817 -7947.3782 0 -7870.9543 1592.7474 23370.318 Loop time of 9.53328 on 1 procs for 1000 steps with 2000 atoms Performance: 9.063 ns/day, 2.648 hours/ns, 104.896 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 | 9.4285 | 9.4285 | 9.4285 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021062 | 0.021062 | 0.021062 | 0.0 | 0.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.061298 | 0.061298 | 0.061298 | 0.0 | 0.64 Other | | 0.02237 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5673 ave 5673 max 5673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 285965 ave 285965 max 285965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285965 Ave neighs/atom = 142.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904849155932, Press = -0.0673386051906866 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 295.76817 -7947.3782 0 -7870.9543 1592.7474 23370.318 46000 299.20128 -7944.5605 0 -7867.2496 1286.7988 23377.248 Loop time of 10.1207 on 1 procs for 1000 steps with 2000 atoms Performance: 8.537 ns/day, 2.811 hours/ns, 98.807 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 | 10.021 | 10.021 | 10.021 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022509 | 0.022509 | 0.022509 | 0.0 | 0.22 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.066419 | 0.066419 | 0.066419 | 0.0 | 0.66 Other | | 0.01032 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5663 ave 5663 max 5663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 284858 ave 284858 max 284858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284858 Ave neighs/atom = 142.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933544449373, Press = -0.339645715575453 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 299.20128 -7944.5605 0 -7867.2496 1286.7988 23377.248 47000 295.86958 -7948.4263 0 -7871.9763 1669.5993 23363.51 Loop time of 9.7702 on 1 procs for 1000 steps with 2000 atoms Performance: 8.843 ns/day, 2.714 hours/ns, 102.352 timesteps/s 84.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6745 | 9.6745 | 9.6745 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021506 | 0.021506 | 0.021506 | 0.0 | 0.22 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.064261 | 0.064261 | 0.064261 | 0.0 | 0.66 Other | | 0.009966 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5652 ave 5652 max 5652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 284238 ave 284238 max 284238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284238 Ave neighs/atom = 142.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.95281784092, Press = -0.840591624961032 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 295.86958 -7948.4263 0 -7871.9763 1669.5993 23363.51 48000 291.13714 -7947.2244 0 -7871.9972 815.47243 23379.873 Loop time of 7.87541 on 1 procs for 1000 steps with 2000 atoms Performance: 10.971 ns/day, 2.188 hours/ns, 126.977 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7837 | 7.7837 | 7.7837 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020756 | 0.020756 | 0.020756 | 0.0 | 0.26 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.060699 | 0.060699 | 0.060699 | 0.0 | 0.77 Other | | 0.0102 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5612 ave 5612 max 5612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 284689 ave 284689 max 284689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284689 Ave neighs/atom = 142.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.953737547472, Press = -0.899987196961184 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 291.13714 -7947.2244 0 -7871.9972 815.47243 23379.873 49000 299.84305 -7948.9736 0 -7871.4968 -6.4968027 23389.039 Loop time of 9.43901 on 1 procs for 1000 steps with 2000 atoms Performance: 9.154 ns/day, 2.622 hours/ns, 105.943 timesteps/s 82.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3115 | 9.3115 | 9.3115 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020683 | 0.020683 | 0.020683 | 0.0 | 0.22 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.060597 | 0.060597 | 0.060597 | 0.0 | 0.64 Other | | 0.04619 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5649 ave 5649 max 5649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 284317 ave 284317 max 284317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284317 Ave neighs/atom = 142.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890362989673, Press = -0.424374557609698 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 299.84305 -7948.9736 0 -7871.4968 -6.4968027 23389.039 50000 289.88788 -7946.9239 0 -7872.0195 34.682416 23389.767 Loop time of 9.68577 on 1 procs for 1000 steps with 2000 atoms Performance: 8.920 ns/day, 2.690 hours/ns, 103.244 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 | 9.5807 | 9.5807 | 9.5807 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02129 | 0.02129 | 0.02129 | 0.0 | 0.22 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.06158 | 0.06158 | 0.06158 | 0.0 | 0.64 Other | | 0.02214 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5619 ave 5619 max 5619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 284006 ave 284006 max 284006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284006 Ave neighs/atom = 142.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.877374915816, Press = -0.547406831673003 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 289.88788 -7946.9239 0 -7872.0195 34.682416 23389.767 51000 282.89836 -7948.0265 0 -7874.9281 -1204.8563 23403.503 Loop time of 9.29757 on 1 procs for 1000 steps with 2000 atoms Performance: 9.293 ns/day, 2.583 hours/ns, 107.555 timesteps/s 94.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1945 | 9.1945 | 9.1945 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023286 | 0.023286 | 0.023286 | 0.0 | 0.25 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.06904 | 0.06904 | 0.06904 | 0.0 | 0.74 Other | | 0.01074 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5641 ave 5641 max 5641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 284127 ave 284127 max 284127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284127 Ave neighs/atom = 142.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.873474576266, Press = -0.651501783326804 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 282.89836 -7948.0265 0 -7874.9281 -1204.8563 23403.503 52000 300.32833 -7948.4061 0 -7870.8039 -2452.9207 23424.69 Loop time of 8.51742 on 1 procs for 1000 steps with 2000 atoms Performance: 10.144 ns/day, 2.366 hours/ns, 117.406 timesteps/s 96.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4208 | 8.4208 | 8.4208 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02171 | 0.02171 | 0.02171 | 0.0 | 0.25 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.064662 | 0.064662 | 0.064662 | 0.0 | 0.76 Other | | 0.01025 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5647 ave 5647 max 5647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283666 ave 283666 max 283666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283666 Ave neighs/atom = 141.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855708273468, Press = -0.908825320345946 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 300.32833 -7948.4061 0 -7870.8039 -2452.9207 23424.69 53000 286.11585 -7944.0682 0 -7870.1385 -4037.0644 23453.003 Loop time of 7.912 on 1 procs for 1000 steps with 2000 atoms Performance: 10.920 ns/day, 2.198 hours/ns, 126.390 timesteps/s 98.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8203 | 7.8203 | 7.8203 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020559 | 0.020559 | 0.020559 | 0.0 | 0.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.061185 | 0.061185 | 0.061185 | 0.0 | 0.77 Other | | 0.009901 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5608 ave 5608 max 5608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282226 ave 282226 max 282226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282226 Ave neighs/atom = 141.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.915423504482, Press = -1.5758264398666 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 286.11585 -7944.0682 0 -7870.1385 -4037.0644 23453.003 54000 292.81205 -7949.9285 0 -7874.2685 -2347.5288 23419.652 Loop time of 8.62889 on 1 procs for 1000 steps with 2000 atoms Performance: 10.013 ns/day, 2.397 hours/ns, 115.890 timesteps/s 89.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5392 | 8.5392 | 8.5392 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020162 | 0.020162 | 0.020162 | 0.0 | 0.23 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.059589 | 0.059589 | 0.059589 | 0.0 | 0.69 Other | | 0.0099 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5622 ave 5622 max 5622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280523 ave 280523 max 280523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280523 Ave neighs/atom = 140.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895147415906, Press = -0.312199260453362 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 292.81205 -7949.9285 0 -7874.2685 -2347.5288 23419.652 55000 290.77644 -7945.5348 0 -7870.4008 -690.53362 23401.985 Loop time of 8.65142 on 1 procs for 1000 steps with 2000 atoms Performance: 9.987 ns/day, 2.403 hours/ns, 115.588 timesteps/s 96.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5519 | 8.5519 | 8.5519 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022051 | 0.022051 | 0.022051 | 0.0 | 0.25 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.066669 | 0.066669 | 0.066669 | 0.0 | 0.77 Other | | 0.01077 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5612 ave 5612 max 5612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282233 ave 282233 max 282233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282233 Ave neighs/atom = 141.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87785508538, Press = 0.410154699149942 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 290.77644 -7945.5348 0 -7870.4008 -690.53362 23401.985 56000 289.19654 -7947.9861 0 -7873.2603 -1400.9523 23410.969 Loop time of 8.53546 on 1 procs for 1000 steps with 2000 atoms Performance: 10.122 ns/day, 2.371 hours/ns, 117.158 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4331 | 8.4331 | 8.4331 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022716 | 0.022716 | 0.022716 | 0.0 | 0.27 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.068604 | 0.068604 | 0.068604 | 0.0 | 0.80 Other | | 0.01106 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5647 ave 5647 max 5647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283078 ave 283078 max 283078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283078 Ave neighs/atom = 141.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831546237065, Press = 0.118859743675117 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 289.19654 -7947.9861 0 -7873.2603 -1400.9523 23410.969 57000 282.91628 -7945.6825 0 -7872.5794 -1604.4015 23418.347 Loop time of 8.45464 on 1 procs for 1000 steps with 2000 atoms Performance: 10.219 ns/day, 2.349 hours/ns, 118.278 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3546 | 8.3546 | 8.3546 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02232 | 0.02232 | 0.02232 | 0.0 | 0.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.066947 | 0.066947 | 0.066947 | 0.0 | 0.79 Other | | 0.01076 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644 ave 5644 max 5644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283393 ave 283393 max 283393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283393 Ave neighs/atom = 141.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847254637786, Press = 0.487456189029542 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 282.91628 -7945.6825 0 -7872.5794 -1604.4015 23418.347 58000 297.41581 -7946.0352 0 -7869.1856 -2301.5081 23426.302 Loop time of 8.4578 on 1 procs for 1000 steps with 2000 atoms Performance: 10.215 ns/day, 2.349 hours/ns, 118.234 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3569 | 8.3569 | 8.3569 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02242 | 0.02242 | 0.02242 | 0.0 | 0.27 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.067822 | 0.067822 | 0.067822 | 0.0 | 0.80 Other | | 0.01066 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5592 ave 5592 max 5592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282578 ave 282578 max 282578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282578 Ave neighs/atom = 141.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848151136992, Press = 0.523506454924847 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 297.41581 -7946.0352 0 -7869.1856 -2301.5081 23426.302 59000 291.92262 -7947.6241 0 -7872.1939 -3435.3339 23443.43 Loop time of 8.34623 on 1 procs for 1000 steps with 2000 atoms Performance: 10.352 ns/day, 2.318 hours/ns, 119.815 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2474 | 8.2474 | 8.2474 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021922 | 0.021922 | 0.021922 | 0.0 | 0.26 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.066211 | 0.066211 | 0.066211 | 0.0 | 0.79 Other | | 0.01066 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5612 ave 5612 max 5612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282085 ave 282085 max 282085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282085 Ave neighs/atom = 141.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839331359782, Press = 0.68210095751229 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 291.92262 -7947.6241 0 -7872.1939 -3435.3339 23443.43 60000 298.77635 -7944.107 0 -7866.9059 -2420.9192 23430.075 Loop time of 8.30893 on 1 procs for 1000 steps with 2000 atoms Performance: 10.398 ns/day, 2.308 hours/ns, 120.352 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2099 | 8.2099 | 8.2099 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022082 | 0.022082 | 0.022082 | 0.0 | 0.27 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.066215 | 0.066215 | 0.066215 | 0.0 | 0.80 Other | | 0.01068 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5596 ave 5596 max 5596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280935 ave 280935 max 280935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280935 Ave neighs/atom = 140.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894331746644, Press = 1.16628952740642 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 298.77635 -7944.107 0 -7866.9059 -2420.9192 23430.075 61000 287.94256 -7947.1031 0 -7872.7013 -701.24302 23402.292 Loop time of 8.37915 on 1 procs for 1000 steps with 2000 atoms Performance: 10.311 ns/day, 2.328 hours/ns, 119.344 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2789 | 8.2789 | 8.2789 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022234 | 0.022234 | 0.022234 | 0.0 | 0.27 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.067261 | 0.067261 | 0.067261 | 0.0 | 0.80 Other | | 0.01075 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5609 ave 5609 max 5609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 281869 ave 281869 max 281869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281869 Ave neighs/atom = 140.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906158571006, Press = 0.700606397167886 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 287.94256 -7947.1031 0 -7872.7013 -701.24302 23402.292 62000 300.98964 -7947.1172 0 -7869.3441 -1492.9862 23411.27 Loop time of 8.45358 on 1 procs for 1000 steps with 2000 atoms Performance: 10.221 ns/day, 2.348 hours/ns, 118.293 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.353 | 8.353 | 8.353 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022189 | 0.022189 | 0.022189 | 0.0 | 0.26 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.067514 | 0.067514 | 0.067514 | 0.0 | 0.80 Other | | 0.01086 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5626 ave 5626 max 5626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283527 ave 283527 max 283527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283527 Ave neighs/atom = 141.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9145101502, Press = 0.45144312812264 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 300.98964 -7947.1172 0 -7869.3441 -1492.9862 23411.27 63000 291.02146 -7944.9779 0 -7869.7806 -758.14721 23406.523 Loop time of 8.46725 on 1 procs for 1000 steps with 2000 atoms Performance: 10.204 ns/day, 2.352 hours/ns, 118.102 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3662 | 8.3662 | 8.3662 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022438 | 0.022438 | 0.022438 | 0.0 | 0.27 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.0676 | 0.0676 | 0.0676 | 0.0 | 0.80 Other | | 0.01097 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5657 ave 5657 max 5657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283301 ave 283301 max 283301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283301 Ave neighs/atom = 141.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924848278015, Press = -0.163133088166687 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 291.02146 -7944.9779 0 -7869.7806 -758.14721 23406.523 64000 290.38854 -7946.2622 0 -7871.2284 -3266.0036 23441.098 Loop time of 8.64079 on 1 procs for 1000 steps with 2000 atoms Performance: 9.999 ns/day, 2.400 hours/ns, 115.730 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5378 | 8.5378 | 8.5378 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022727 | 0.022727 | 0.022727 | 0.0 | 0.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.069738 | 0.069738 | 0.069738 | 0.0 | 0.81 Other | | 0.01055 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644 ave 5644 max 5644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283247 ave 283247 max 283247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283247 Ave neighs/atom = 141.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.915098484219, Press = 0.297549385618626 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 290.38854 -7946.2622 0 -7871.2284 -3266.0036 23441.098 65000 299.35889 -7946.375 0 -7869.0233 -3234.6718 23440.323 Loop time of 8.54101 on 1 procs for 1000 steps with 2000 atoms Performance: 10.116 ns/day, 2.373 hours/ns, 117.082 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4395 | 8.4395 | 8.4395 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022509 | 0.022509 | 0.022509 | 0.0 | 0.26 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.068345 | 0.068345 | 0.068345 | 0.0 | 0.80 Other | | 0.0106 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5636 ave 5636 max 5636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 281533 ave 281533 max 281533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281533 Ave neighs/atom = 140.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938687899657, Press = 1.07873524114942 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 299.35889 -7946.375 0 -7869.0233 -3234.6718 23440.323 66000 284.49607 -7945.7401 0 -7872.2289 -1636.6743 23414.881 Loop time of 8.51032 on 1 procs for 1000 steps with 2000 atoms Performance: 10.152 ns/day, 2.364 hours/ns, 117.504 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4087 | 8.4087 | 8.4087 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022347 | 0.022347 | 0.022347 | 0.0 | 0.26 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.068683 | 0.068683 | 0.068683 | 0.0 | 0.81 Other | | 0.01057 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5584 ave 5584 max 5584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 281318 ave 281318 max 281318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281318 Ave neighs/atom = 140.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.974182505005, Press = 0.870721958107504 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 284.49607 -7945.7401 0 -7872.2289 -1636.6743 23414.881 67000 292.25719 -7943.3013 0 -7867.7847 -862.43085 23406.905 Loop time of 8.60134 on 1 procs for 1000 steps with 2000 atoms Performance: 10.045 ns/day, 2.389 hours/ns, 116.261 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5002 | 8.5002 | 8.5002 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022556 | 0.022556 | 0.022556 | 0.0 | 0.26 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.067814 | 0.067814 | 0.067814 | 0.0 | 0.79 Other | | 0.01076 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5601 ave 5601 max 5601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282294 ave 282294 max 282294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282294 Ave neighs/atom = 141.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.007533017872, Press = 0.933352536551263 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 292.25719 -7943.3013 0 -7867.7847 -862.43085 23406.905 68000 291.14207 -7947.3914 0 -7872.1629 -620.65321 23399.056 Loop time of 8.63155 on 1 procs for 1000 steps with 2000 atoms Performance: 10.010 ns/day, 2.398 hours/ns, 115.854 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5294 | 8.5294 | 8.5294 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022706 | 0.022706 | 0.022706 | 0.0 | 0.26 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.068565 | 0.068565 | 0.068565 | 0.0 | 0.79 Other | | 0.01083 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 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: 282791 ave 282791 max 282791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282791 Ave neighs/atom = 141.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.031801781645, Press = 1.14267224815492 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 291.14207 -7947.3914 0 -7872.1629 -620.65321 23399.056 69000 296.44691 -7946.3945 0 -7869.7952 -276.6435 23394.229 Loop time of 8.47751 on 1 procs for 1000 steps with 2000 atoms Performance: 10.192 ns/day, 2.355 hours/ns, 117.959 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3772 | 8.3772 | 8.3772 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022396 | 0.022396 | 0.022396 | 0.0 | 0.26 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.067136 | 0.067136 | 0.067136 | 0.0 | 0.79 Other | | 0.01075 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283561 ave 283561 max 283561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283561 Ave neighs/atom = 141.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.045240061118, Press = 0.988569360751815 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 296.44691 -7946.3945 0 -7869.7952 -276.6435 23394.229 70000 283.4335 -7947.528 0 -7874.2913 -89.487265 23387.898 Loop time of 8.65778 on 1 procs for 1000 steps with 2000 atoms Performance: 9.979 ns/day, 2.405 hours/ns, 115.503 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5554 | 8.5554 | 8.5554 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022705 | 0.022705 | 0.022705 | 0.0 | 0.26 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.068825 | 0.068825 | 0.068825 | 0.0 | 0.79 Other | | 0.01079 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283918 ave 283918 max 283918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283918 Ave neighs/atom = 141.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.039948650857, Press = 0.432705983380011 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 283.4335 -7947.528 0 -7874.2913 -89.487265 23387.898 71000 292.07671 -7946.1043 0 -7870.6343 354.8702 23384.868 Loop time of 8.57091 on 1 procs for 1000 steps with 2000 atoms Performance: 10.081 ns/day, 2.381 hours/ns, 116.674 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4694 | 8.4694 | 8.4694 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022644 | 0.022644 | 0.022644 | 0.0 | 0.26 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.06812 | 0.06812 | 0.06812 | 0.0 | 0.79 Other | | 0.01073 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5629 ave 5629 max 5629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 284330 ave 284330 max 284330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284330 Ave neighs/atom = 142.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.021448389259, Press = 0.64847694755125 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 292.07671 -7946.1043 0 -7870.6343 354.8702 23384.868 72000 286.76942 -7944.4849 0 -7870.3863 2152.0763 23360.224 Loop time of 8.57217 on 1 procs for 1000 steps with 2000 atoms Performance: 10.079 ns/day, 2.381 hours/ns, 116.657 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4701 | 8.4701 | 8.4701 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023102 | 0.023102 | 0.023102 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.068268 | 0.068268 | 0.068268 | 0.0 | 0.80 Other | | 0.01071 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5652 ave 5652 max 5652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 284057 ave 284057 max 284057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284057 Ave neighs/atom = 142.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.019911751274, Press = 0.511283917942877 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 286.76942 -7944.4849 0 -7870.3863 2152.0763 23360.224 73000 286.77447 -7946.8748 0 -7872.7748 3206.4731 23338.23 Loop time of 8.55386 on 1 procs for 1000 steps with 2000 atoms Performance: 10.101 ns/day, 2.376 hours/ns, 116.906 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4525 | 8.4525 | 8.4525 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022394 | 0.022394 | 0.022394 | 0.0 | 0.26 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.068052 | 0.068052 | 0.068052 | 0.0 | 0.80 Other | | 0.01095 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5626 ave 5626 max 5626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 284908 ave 284908 max 284908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284908 Ave neighs/atom = 142.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.058800443128, Press = 0.250093953340406 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 286.77447 -7946.8748 0 -7872.7748 3206.4731 23338.23 74000 293.8331 -7945.989 0 -7870.0652 1781.1733 23371.41 Loop time of 8.63436 on 1 procs for 1000 steps with 2000 atoms Performance: 10.007 ns/day, 2.398 hours/ns, 115.816 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5329 | 8.5329 | 8.5329 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022442 | 0.022442 | 0.022442 | 0.0 | 0.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.068129 | 0.068129 | 0.068129 | 0.0 | 0.79 Other | | 0.01087 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5666 ave 5666 max 5666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 286169 ave 286169 max 286169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286169 Ave neighs/atom = 143.084 Neighbor list builds = 0 Dangerous builds = 0 23392.1959559328 ALL DONE Total wall time: 0:13:00