LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 11 11 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -13440 0 -13278.129 2637.5652 65552.341 1000 331.69098 -13280.404 0 -13108.949 -183.25151 66585.194 Loop time of 10.6957 on 1 procs for 1000 steps with 4000 atoms Performance: 8.078 ns/day, 2.971 hours/ns, 93.495 timesteps/s 59.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.42 | 10.42 | 10.42 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03693 | 0.03693 | 0.03693 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21043 | 0.21043 | 0.21043 | 0.0 | 1.97 Other | | 0.02835 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 324920 ave 324920 max 324920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324920 Ave neighs/atom = 81.23 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 331.69098 -13280.404 0 -13108.949 -183.25151 66585.194 2000 311.99611 -13279.928 0 -13118.653 -664.92048 66598.837 Loop time of 10.1811 on 1 procs for 1000 steps with 4000 atoms Performance: 8.486 ns/day, 2.828 hours/ns, 98.221 timesteps/s 68.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9675 | 9.9675 | 9.9675 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023636 | 0.023636 | 0.023636 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14145 | 0.14145 | 0.14145 | 0.0 | 1.39 Other | | 0.04855 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255264 ave 255264 max 255264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255264 Ave neighs/atom = 63.816 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 311.99611 -13279.928 0 -13118.653 -664.92048 66598.837 3000 314.59633 -13279.699 0 -13117.08 -181.78492 66544.928 Loop time of 11.6291 on 1 procs for 1000 steps with 4000 atoms Performance: 7.430 ns/day, 3.230 hours/ns, 85.991 timesteps/s 67.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.381 | 11.381 | 11.381 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039241 | 0.039241 | 0.039241 | 0.0 | 0.34 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.16325 | 0.16325 | 0.16325 | 0.0 | 1.40 Other | | 0.04529 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255419 ave 255419 max 255419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255419 Ave neighs/atom = 63.8548 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 314.59633 -13279.699 0 -13117.08 -181.78492 66544.928 4000 313.16725 -13275.988 0 -13114.108 -4.9886577 66557.062 Loop time of 12.5769 on 1 procs for 1000 steps with 4000 atoms Performance: 6.870 ns/day, 3.494 hours/ns, 79.511 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.238 | 12.238 | 12.238 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026284 | 0.026284 | 0.026284 | 0.0 | 0.21 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.28164 | 0.28164 | 0.28164 | 0.0 | 2.24 Other | | 0.03072 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255626 ave 255626 max 255626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255626 Ave neighs/atom = 63.9065 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 313.16725 -13275.988 0 -13114.108 -4.9886577 66557.062 5000 312.25667 -13280.821 0 -13119.412 -178.43186 66545.126 Loop time of 9.68987 on 1 procs for 1000 steps with 4000 atoms Performance: 8.917 ns/day, 2.692 hours/ns, 103.201 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4422 | 9.4422 | 9.4422 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05108 | 0.05108 | 0.05108 | 0.0 | 0.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.181 | 0.181 | 0.181 | 0.0 | 1.87 Other | | 0.0156 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255810 ave 255810 max 255810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255810 Ave neighs/atom = 63.9525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.296769739598, Press = -75.1086046665461 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 312.25667 -13280.821 0 -13119.412 -178.43186 66545.126 6000 312.15942 -13275.226 0 -13113.867 -541.32207 66610.862 Loop time of 11.275 on 1 procs for 1000 steps with 4000 atoms Performance: 7.663 ns/day, 3.132 hours/ns, 88.692 timesteps/s 61.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.978 | 10.978 | 10.978 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040172 | 0.040172 | 0.040172 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22907 | 0.22907 | 0.22907 | 0.0 | 2.03 Other | | 0.02786 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255611 ave 255611 max 255611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255611 Ave neighs/atom = 63.9027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.94733532473, Press = -1.52169973787025 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 312.15942 -13275.226 0 -13113.867 -541.32207 66610.862 7000 306.99943 -13278.519 0 -13119.827 573.38868 66483.298 Loop time of 10.9897 on 1 procs for 1000 steps with 4000 atoms Performance: 7.862 ns/day, 3.053 hours/ns, 90.994 timesteps/s 68.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.732 | 10.732 | 10.732 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025673 | 0.025673 | 0.025673 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20021 | 0.20021 | 0.20021 | 0.0 | 1.82 Other | | 0.03224 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255735 ave 255735 max 255735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255735 Ave neighs/atom = 63.9338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.080458659994, Press = 10.4115644528424 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 306.99943 -13278.519 0 -13119.827 573.38868 66483.298 8000 312.81369 -13276.873 0 -13115.176 1167.5967 66453.244 Loop time of 11.5307 on 1 procs for 1000 steps with 4000 atoms Performance: 7.493 ns/day, 3.203 hours/ns, 86.725 timesteps/s 65.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.197 | 11.197 | 11.197 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062113 | 0.062113 | 0.062113 | 0.0 | 0.54 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23058 | 0.23058 | 0.23058 | 0.0 | 2.00 Other | | 0.0413 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256760 ave 256760 max 256760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256760 Ave neighs/atom = 64.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.976064285501, Press = -7.29633181811594 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 312.81369 -13276.873 0 -13115.176 1167.5967 66453.244 9000 307.17134 -13278.655 0 -13119.875 -467.99174 66587.793 Loop time of 12.3516 on 1 procs for 1000 steps with 4000 atoms Performance: 6.995 ns/day, 3.431 hours/ns, 80.961 timesteps/s 61.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.074 | 12.074 | 12.074 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042291 | 0.042291 | 0.042291 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.21848 | 0.21848 | 0.21848 | 0.0 | 1.77 Other | | 0.01699 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257161 ave 257161 max 257161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257161 Ave neighs/atom = 64.2903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845336723511, Press = -9.22896113084302 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 307.17134 -13278.655 0 -13119.875 -467.99174 66587.793 10000 315.80038 -13278.369 0 -13115.128 -792.59533 66618.837 Loop time of 11.5843 on 1 procs for 1000 steps with 4000 atoms Performance: 7.458 ns/day, 3.218 hours/ns, 86.324 timesteps/s 65.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.354 | 11.354 | 11.354 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05086 | 0.05086 | 0.05086 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16226 | 0.16226 | 0.16226 | 0.0 | 1.40 Other | | 0.01675 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255475 ave 255475 max 255475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255475 Ave neighs/atom = 63.8687 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.793095071472, Press = 0.255171346206476 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 315.80038 -13278.369 0 -13115.128 -792.59533 66618.837 11000 313.05791 -13280.763 0 -13118.94 188.79103 66524.215 Loop time of 11.5116 on 1 procs for 1000 steps with 4000 atoms Performance: 7.505 ns/day, 3.198 hours/ns, 86.869 timesteps/s 62.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.221 | 11.221 | 11.221 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024548 | 0.024548 | 0.024548 | 0.0 | 0.21 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.24962 | 0.24962 | 0.24962 | 0.0 | 2.17 Other | | 0.01633 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255022 ave 255022 max 255022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255022 Ave neighs/atom = 63.7555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.648004613411, Press = 1.94456848177568 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 313.05791 -13280.763 0 -13118.94 188.79103 66524.215 12000 317.58067 -13276.014 0 -13111.853 517.59954 66526.884 Loop time of 11.1479 on 1 procs for 1000 steps with 4000 atoms Performance: 7.750 ns/day, 3.097 hours/ns, 89.703 timesteps/s 63.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.82 | 10.82 | 10.82 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024652 | 0.024652 | 0.024652 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23474 | 0.23474 | 0.23474 | 0.0 | 2.11 Other | | 0.06874 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256392 ave 256392 max 256392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256392 Ave neighs/atom = 64.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.930156611182, Press = -2.02234714113461 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 317.58067 -13276.014 0 -13111.853 517.59954 66526.884 13000 311.51541 -13275.589 0 -13114.563 -54.116661 66577.945 Loop time of 8.94948 on 1 procs for 1000 steps with 4000 atoms Performance: 9.654 ns/day, 2.486 hours/ns, 111.738 timesteps/s 77.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7512 | 8.7512 | 8.7512 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039489 | 0.039489 | 0.039489 | 0.0 | 0.44 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14314 | 0.14314 | 0.14314 | 0.0 | 1.60 Other | | 0.01562 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256208 ave 256208 max 256208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256208 Ave neighs/atom = 64.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.033681611693, Press = -1.18170238022287 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 311.51541 -13275.589 0 -13114.563 -54.116661 66577.945 14000 311.99076 -13278.088 0 -13116.816 -209.62109 66564.927 Loop time of 11.0784 on 1 procs for 1000 steps with 4000 atoms Performance: 7.799 ns/day, 3.077 hours/ns, 90.266 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.788 | 10.788 | 10.788 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02953 | 0.02953 | 0.02953 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.24372 | 0.24372 | 0.24372 | 0.0 | 2.20 Other | | 0.01674 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255566 ave 255566 max 255566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255566 Ave neighs/atom = 63.8915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.117391901538, Press = 2.51176795456153 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 311.99076 -13278.088 0 -13116.816 -209.62109 66564.927 15000 314.79276 -13280.676 0 -13117.956 1255.7885 66430.167 Loop time of 10.4662 on 1 procs for 1000 steps with 4000 atoms Performance: 8.255 ns/day, 2.907 hours/ns, 95.545 timesteps/s 68.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.269 | 10.269 | 10.269 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044249 | 0.044249 | 0.044249 | 0.0 | 0.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13682 | 0.13682 | 0.13682 | 0.0 | 1.31 Other | | 0.01626 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256004 ave 256004 max 256004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256004 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.060455163103, Press = 1.32515965865273 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 314.79276 -13280.676 0 -13117.956 1255.7885 66430.167 16000 318.71035 -13279.364 0 -13114.619 619.49051 66498.552 Loop time of 10.7452 on 1 procs for 1000 steps with 4000 atoms Performance: 8.041 ns/day, 2.985 hours/ns, 93.065 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.505 | 10.505 | 10.505 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038921 | 0.038921 | 0.038921 | 0.0 | 0.36 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.18558 | 0.18558 | 0.18558 | 0.0 | 1.73 Other | | 0.01583 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257585 ave 257585 max 257585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257585 Ave neighs/atom = 64.3962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.14180029337, Press = -4.02465079831016 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 318.71035 -13279.364 0 -13114.619 619.49051 66498.552 17000 312.93404 -13278.33 0 -13116.571 -559.89254 66591.468 Loop time of 10.5221 on 1 procs for 1000 steps with 4000 atoms Performance: 8.211 ns/day, 2.923 hours/ns, 95.038 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.28 | 10.28 | 10.28 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023866 | 0.023866 | 0.023866 | 0.0 | 0.23 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20222 | 0.20222 | 0.20222 | 0.0 | 1.92 Other | | 0.01556 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256471 ave 256471 max 256471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256471 Ave neighs/atom = 64.1178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.137688761407, Press = -0.961511702522288 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 312.93404 -13278.33 0 -13116.571 -559.89254 66591.468 18000 314.44588 -13279.114 0 -13116.574 -185.22769 66557.26 Loop time of 10.3217 on 1 procs for 1000 steps with 4000 atoms Performance: 8.371 ns/day, 2.867 hours/ns, 96.883 timesteps/s 69.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.114 | 10.114 | 10.114 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024707 | 0.024707 | 0.024707 | 0.0 | 0.24 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16684 | 0.16684 | 0.16684 | 0.0 | 1.62 Other | | 0.01617 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255304 ave 255304 max 255304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255304 Ave neighs/atom = 63.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.194381439272, Press = -0.366707915130849 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 314.44588 -13279.114 0 -13116.574 -185.22769 66557.26 19000 316.09998 -13279.505 0 -13116.109 -255.81813 66567.989 Loop time of 9.5257 on 1 procs for 1000 steps with 4000 atoms Performance: 9.070 ns/day, 2.646 hours/ns, 104.979 timesteps/s 77.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.341 | 9.341 | 9.341 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025274 | 0.025274 | 0.025274 | 0.0 | 0.27 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14297 | 0.14297 | 0.14297 | 0.0 | 1.50 Other | | 0.01641 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255551 ave 255551 max 255551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255551 Ave neighs/atom = 63.8877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.1305521327, Press = -0.361190314639348 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 316.09998 -13279.505 0 -13116.109 -255.81813 66567.989 20000 308.00133 -13277.282 0 -13118.073 -244.31766 66568.773 Loop time of 8.77646 on 1 procs for 1000 steps with 4000 atoms Performance: 9.845 ns/day, 2.438 hours/ns, 113.941 timesteps/s 84.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5934 | 8.5934 | 8.5934 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041036 | 0.041036 | 0.041036 | 0.0 | 0.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12544 | 0.12544 | 0.12544 | 0.0 | 1.43 Other | | 0.01658 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255780 ave 255780 max 255780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255780 Ave neighs/atom = 63.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.204663331522, Press = 1.29923067807395 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 308.00133 -13277.282 0 -13118.073 -244.31766 66568.773 21000 316.19625 -13276.725 0 -13113.28 1114.7353 66463.903 Loop time of 9.92187 on 1 procs for 1000 steps with 4000 atoms Performance: 8.708 ns/day, 2.756 hours/ns, 100.787 timesteps/s 73.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7414 | 9.7414 | 9.7414 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02497 | 0.02497 | 0.02497 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13914 | 0.13914 | 0.13914 | 0.0 | 1.40 Other | | 0.01637 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255824 ave 255824 max 255824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255824 Ave neighs/atom = 63.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.252233442792, Press = 1.61354030709928 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 316.19625 -13276.725 0 -13113.28 1114.7353 66463.903 22000 312.63818 -13280.384 0 -13118.778 969.5441 66460.209 Loop time of 9.90963 on 1 procs for 1000 steps with 4000 atoms Performance: 8.719 ns/day, 2.753 hours/ns, 100.912 timesteps/s 73.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7005 | 9.7005 | 9.7005 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024978 | 0.024978 | 0.024978 | 0.0 | 0.25 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.15638 | 0.15638 | 0.15638 | 0.0 | 1.58 Other | | 0.02771 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 259112 ave 259112 max 259112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259112 Ave neighs/atom = 64.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.295512372309, Press = 3.1278379533514 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 255.11542 -13309.315 0 -13177.443 -184.17841 66378.386 23000 254.52444 -13309.863 0 -13178.297 -877.01888 66419.656 Loop time of 8.55779 on 1 procs for 1000 steps with 4000 atoms Performance: 10.096 ns/day, 2.377 hours/ns, 116.853 timesteps/s 82.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3537 | 8.3537 | 8.3537 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024375 | 0.024375 | 0.024375 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16377 | 0.16377 | 0.16377 | 0.0 | 1.91 Other | | 0.01594 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257687 ave 257687 max 257687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257687 Ave neighs/atom = 64.4218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.218413732765, Press = 0.686825599905227 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 254.52444 -13309.863 0 -13178.297 -877.01888 66419.656 24000 253.89805 -13311.455 0 -13180.213 467.32241 66299.906 Loop time of 8.90416 on 1 procs for 1000 steps with 4000 atoms Performance: 9.703 ns/day, 2.473 hours/ns, 112.307 timesteps/s 77.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7042 | 8.7042 | 8.7042 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023825 | 0.023825 | 0.023825 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16038 | 0.16038 | 0.16038 | 0.0 | 1.80 Other | | 0.0157 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257130 ave 257130 max 257130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257130 Ave neighs/atom = 64.2825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.258930908075, Press = 0.510262608881665 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 253.89805 -13311.455 0 -13180.213 467.32241 66299.906 25000 255.64844 -13308.631 0 -13176.483 462.41327 66318.137 Loop time of 8.12022 on 1 procs for 1000 steps with 4000 atoms Performance: 10.640 ns/day, 2.256 hours/ns, 123.149 timesteps/s 89.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9559 | 7.9559 | 7.9559 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024851 | 0.024851 | 0.024851 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12339 | 0.12339 | 0.12339 | 0.0 | 1.52 Other | | 0.01607 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258300 ave 258300 max 258300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258300 Ave neighs/atom = 64.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.20611685704, Press = 2.74456377066448 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 255.64844 -13308.631 0 -13176.483 462.41327 66318.137 26000 251.84063 -13312.177 0 -13181.998 -475.96895 66372.831 Loop time of 7.27851 on 1 procs for 1000 steps with 4000 atoms Performance: 11.871 ns/day, 2.022 hours/ns, 137.391 timesteps/s 97.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.105 | 7.105 | 7.105 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024865 | 0.024865 | 0.024865 | 0.0 | 0.34 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13227 | 0.13227 | 0.13227 | 0.0 | 1.82 Other | | 0.01639 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258711 ave 258711 max 258711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258711 Ave neighs/atom = 64.6778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150078234976, Press = 1.58866249862974 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 251.84063 -13312.177 0 -13181.998 -475.96895 66372.831 27000 255.88074 -13309.678 0 -13177.411 -279.47812 66377.382 Loop time of 7.58034 on 1 procs for 1000 steps with 4000 atoms Performance: 11.398 ns/day, 2.106 hours/ns, 131.920 timesteps/s 97.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4029 | 7.4029 | 7.4029 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02584 | 0.02584 | 0.02584 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13468 | 0.13468 | 0.13468 | 0.0 | 1.78 Other | | 0.01693 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258051 ave 258051 max 258051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258051 Ave neighs/atom = 64.5127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14166822026, Press = 1.14277906253958 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 255.88074 -13309.678 0 -13177.411 -279.47812 66377.382 28000 246.9371 -13308.698 0 -13181.053 364.11787 66316.871 Loop time of 7.78777 on 1 procs for 1000 steps with 4000 atoms Performance: 11.094 ns/day, 2.163 hours/ns, 128.406 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 | 7.6089 | 7.6089 | 7.6089 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027365 | 0.027365 | 0.027365 | 0.0 | 0.35 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13408 | 0.13408 | 0.13408 | 0.0 | 1.72 Other | | 0.01744 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257990 ave 257990 max 257990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257990 Ave neighs/atom = 64.4975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150090738528, Press = 0.697326822772177 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 246.9371 -13308.698 0 -13181.053 364.11787 66316.871 29000 253.47232 -13307.802 0 -13176.779 713.48039 66294.24 Loop time of 8.04006 on 1 procs for 1000 steps with 4000 atoms Performance: 10.746 ns/day, 2.233 hours/ns, 124.377 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 | 7.8533 | 7.8533 | 7.8533 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028215 | 0.028215 | 0.028215 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14057 | 0.14057 | 0.14057 | 0.0 | 1.75 Other | | 0.01794 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258401 ave 258401 max 258401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258401 Ave neighs/atom = 64.6003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.181500423689, Press = 1.9691627217505 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 253.47232 -13307.802 0 -13176.779 713.48039 66294.24 30000 257.7955 -13311.524 0 -13178.266 -1698.4598 66481.864 Loop time of 8.05962 on 1 procs for 1000 steps with 4000 atoms Performance: 10.720 ns/day, 2.239 hours/ns, 124.075 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 | 7.873 | 7.873 | 7.873 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027945 | 0.027945 | 0.027945 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14046 | 0.14046 | 0.14046 | 0.0 | 1.74 Other | | 0.01819 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258886 ave 258886 max 258886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258886 Ave neighs/atom = 64.7215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.202095638706, Press = 1.72015754014308 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 257.7955 -13311.524 0 -13178.266 -1698.4598 66481.864 31000 255.96704 -13308.058 0 -13175.746 -9.2954374 66359.769 Loop time of 8.04642 on 1 procs for 1000 steps with 4000 atoms Performance: 10.738 ns/day, 2.235 hours/ns, 124.279 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 | 7.8591 | 7.8591 | 7.8591 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027815 | 0.027815 | 0.027815 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1413 | 0.1413 | 0.1413 | 0.0 | 1.76 Other | | 0.01815 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256207 ave 256207 max 256207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256207 Ave neighs/atom = 64.0517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.251391931526, Press = -0.57379329292324 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 255.96704 -13308.058 0 -13175.746 -9.2954374 66359.769 32000 257.71223 -13309.587 0 -13176.372 621.34235 66299.233 Loop time of 7.91051 on 1 procs for 1000 steps with 4000 atoms Performance: 10.922 ns/day, 2.197 hours/ns, 126.414 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 | 7.727 | 7.727 | 7.727 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027181 | 0.027181 | 0.027181 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13842 | 0.13842 | 0.13842 | 0.0 | 1.75 Other | | 0.01792 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257711 ave 257711 max 257711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257711 Ave neighs/atom = 64.4278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.270184738871, Press = 1.24794468930017 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 257.71223 -13309.587 0 -13176.372 621.34235 66299.233 33000 250.66117 -13310.065 0 -13180.496 -463.44773 66379.175 Loop time of 7.903 on 1 procs for 1000 steps with 4000 atoms Performance: 10.933 ns/day, 2.195 hours/ns, 126.534 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 | 7.7214 | 7.7214 | 7.7214 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027289 | 0.027289 | 0.027289 | 0.0 | 0.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13678 | 0.13678 | 0.13678 | 0.0 | 1.73 Other | | 0.01747 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259013 ave 259013 max 259013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259013 Ave neighs/atom = 64.7532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.291070590191, Press = 1.51582905414046 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 250.66117 -13310.065 0 -13180.496 -463.44773 66379.175 34000 254.62265 -13309.574 0 -13177.956 -434.11841 66378.787 Loop time of 8.05682 on 1 procs for 1000 steps with 4000 atoms Performance: 10.724 ns/day, 2.238 hours/ns, 124.118 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 | 7.8704 | 7.8704 | 7.8704 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027949 | 0.027949 | 0.027949 | 0.0 | 0.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14023 | 0.14023 | 0.14023 | 0.0 | 1.74 Other | | 0.01826 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257972 ave 257972 max 257972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257972 Ave neighs/atom = 64.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.252219805173, Press = 0.261982609663616 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 254.62265 -13309.574 0 -13177.956 -434.11841 66378.787 35000 256.06829 -13310.808 0 -13178.443 1281.7093 66236.371 Loop time of 8.01027 on 1 procs for 1000 steps with 4000 atoms Performance: 10.786 ns/day, 2.225 hours/ns, 124.840 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 | 7.8248 | 7.8248 | 7.8248 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027917 | 0.027917 | 0.027917 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13975 | 0.13975 | 0.13975 | 0.0 | 1.74 Other | | 0.01778 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257417 ave 257417 max 257417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257417 Ave neighs/atom = 64.3542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.306344945981, Press = 0.404448685094919 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 256.06829 -13310.808 0 -13178.443 1281.7093 66236.371 36000 254.34097 -13308.738 0 -13177.266 696.68282 66290.353 Loop time of 8.01523 on 1 procs for 1000 steps with 4000 atoms Performance: 10.779 ns/day, 2.226 hours/ns, 124.763 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 | 7.8298 | 7.8298 | 7.8298 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027821 | 0.027821 | 0.027821 | 0.0 | 0.35 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14008 | 0.14008 | 0.14008 | 0.0 | 1.75 Other | | 0.01755 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 260008 ave 260008 max 260008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260008 Ave neighs/atom = 65.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.289180529685, Press = 2.71387321798797 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 254.34097 -13308.738 0 -13177.266 696.68282 66290.353 37000 245.24187 -13311.438 0 -13184.669 -617.06955 66382.652 Loop time of 7.96642 on 1 procs for 1000 steps with 4000 atoms Performance: 10.846 ns/day, 2.213 hours/ns, 125.527 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 | 7.782 | 7.782 | 7.782 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027954 | 0.027954 | 0.027954 | 0.0 | 0.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13857 | 0.13857 | 0.13857 | 0.0 | 1.74 Other | | 0.01783 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258832 ave 258832 max 258832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258832 Ave neighs/atom = 64.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.255488475613, Press = 0.80837825354667 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 245.24187 -13311.438 0 -13184.669 -617.06955 66382.652 38000 255.33771 -13310.847 0 -13178.86 214.09589 66328.955 Loop time of 7.90539 on 1 procs for 1000 steps with 4000 atoms Performance: 10.929 ns/day, 2.196 hours/ns, 126.496 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 | 7.7242 | 7.7242 | 7.7242 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027256 | 0.027256 | 0.027256 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13639 | 0.13639 | 0.13639 | 0.0 | 1.73 Other | | 0.01751 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257505 ave 257505 max 257505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257505 Ave neighs/atom = 64.3762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.259087369815, Press = 0.389143801007022 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 255.33771 -13310.847 0 -13178.86 214.09589 66328.955 39000 254.91602 -13309.692 0 -13177.923 548.81413 66301.952 Loop time of 7.88291 on 1 procs for 1000 steps with 4000 atoms Performance: 10.960 ns/day, 2.190 hours/ns, 126.857 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 | 7.7017 | 7.7017 | 7.7017 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0271 | 0.0271 | 0.0271 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13677 | 0.13677 | 0.13677 | 0.0 | 1.73 Other | | 0.01728 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258131 ave 258131 max 258131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258131 Ave neighs/atom = 64.5327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.284429120886, Press = 1.39908939966367 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 254.91602 -13309.692 0 -13177.923 548.81413 66301.952 40000 251.90479 -13309.659 0 -13179.447 -776.88291 66411.267 Loop time of 7.94597 on 1 procs for 1000 steps with 4000 atoms Performance: 10.873 ns/day, 2.207 hours/ns, 125.850 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 | 7.7616 | 7.7616 | 7.7616 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027479 | 0.027479 | 0.027479 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1392 | 0.1392 | 0.1392 | 0.0 | 1.75 Other | | 0.01763 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258638 ave 258638 max 258638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258638 Ave neighs/atom = 64.6595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.318044992237, Press = 1.21744693619366 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 251.90479 -13309.659 0 -13179.447 -776.88291 66411.267 41000 256.96699 -13307.558 0 -13174.729 -594.98488 66414.21 Loop time of 7.95484 on 1 procs for 1000 steps with 4000 atoms Performance: 10.861 ns/day, 2.210 hours/ns, 125.710 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 | 7.7704 | 7.7704 | 7.7704 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027656 | 0.027656 | 0.027656 | 0.0 | 0.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13927 | 0.13927 | 0.13927 | 0.0 | 1.75 Other | | 0.01749 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257114 ave 257114 max 257114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257114 Ave neighs/atom = 64.2785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.324193167151, Press = -0.585840392546299 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 256.96699 -13307.558 0 -13174.729 -594.98488 66414.21 42000 255.60673 -13310.659 0 -13178.533 1143.7025 66242.79 Loop time of 7.93585 on 1 procs for 1000 steps with 4000 atoms Performance: 10.887 ns/day, 2.204 hours/ns, 126.010 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 | 7.7517 | 7.7517 | 7.7517 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027486 | 0.027486 | 0.027486 | 0.0 | 0.35 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.13876 | 0.13876 | 0.13876 | 0.0 | 1.75 Other | | 0.01771 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257022 ave 257022 max 257022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257022 Ave neighs/atom = 64.2555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.351906109036, Press = 0.769158421881462 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 255.60673 -13310.659 0 -13178.533 1143.7025 66242.79 43000 255.63876 -13310.301 0 -13178.159 6.3958299 66351.535 Loop time of 8.00635 on 1 procs for 1000 steps with 4000 atoms Performance: 10.791 ns/day, 2.224 hours/ns, 124.901 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 | 7.8212 | 7.8212 | 7.8212 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02774 | 0.02774 | 0.02774 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13957 | 0.13957 | 0.13957 | 0.0 | 1.74 Other | | 0.01785 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259545 ave 259545 max 259545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259545 Ave neighs/atom = 64.8863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.375811090652, Press = 1.21354035608767 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 255.63876 -13310.301 0 -13178.159 6.3958299 66351.535 44000 259.51416 -13307.306 0 -13173.16 -658.27371 66417.556 Loop time of 7.97759 on 1 procs for 1000 steps with 4000 atoms Performance: 10.830 ns/day, 2.216 hours/ns, 125.351 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 | 7.7937 | 7.7937 | 7.7937 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027735 | 0.027735 | 0.027735 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13847 | 0.13847 | 0.13847 | 0.0 | 1.74 Other | | 0.0177 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257827 ave 257827 max 257827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257827 Ave neighs/atom = 64.4567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.39397006927, Press = 0.630185808789058 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 259.51416 -13307.306 0 -13173.16 -658.27371 66417.556 45000 251.74546 -13309.478 0 -13179.348 -7.6520177 66347.538 Loop time of 7.91276 on 1 procs for 1000 steps with 4000 atoms Performance: 10.919 ns/day, 2.198 hours/ns, 126.378 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 | 7.7321 | 7.7321 | 7.7321 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027054 | 0.027054 | 0.027054 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13584 | 0.13584 | 0.13584 | 0.0 | 1.72 Other | | 0.0178 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257012 ave 257012 max 257012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257012 Ave neighs/atom = 64.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.418552462351, Press = 0.283331348028744 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 251.74546 -13309.478 0 -13179.348 -7.6520177 66347.538 46000 256.79561 -13309.628 0 -13176.887 1201.4843 66250.692 Loop time of 7.91653 on 1 procs for 1000 steps with 4000 atoms Performance: 10.914 ns/day, 2.199 hours/ns, 126.318 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 | 7.7346 | 7.7346 | 7.7346 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02745 | 0.02745 | 0.02745 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13687 | 0.13687 | 0.13687 | 0.0 | 1.73 Other | | 0.01757 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258483 ave 258483 max 258483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258483 Ave neighs/atom = 64.6208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.441088312062, Press = 1.26803270402773 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 256.79561 -13309.628 0 -13176.887 1201.4843 66250.692 47000 260.21133 -13311.59 0 -13177.084 -1198.4187 66439.182 Loop time of 7.98026 on 1 procs for 1000 steps with 4000 atoms Performance: 10.827 ns/day, 2.217 hours/ns, 125.309 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 | 7.7968 | 7.7968 | 7.7968 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027492 | 0.027492 | 0.027492 | 0.0 | 0.34 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.13815 | 0.13815 | 0.13815 | 0.0 | 1.73 Other | | 0.01781 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259647 ave 259647 max 259647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259647 Ave neighs/atom = 64.9117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.415815335023, Press = 1.37697252260318 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 260.21133 -13311.59 0 -13177.084 -1198.4187 66439.182 48000 249.70345 -13311.22 0 -13182.146 -241.25551 66357.725 Loop time of 7.99013 on 1 procs for 1000 steps with 4000 atoms Performance: 10.813 ns/day, 2.219 hours/ns, 125.154 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 | 7.8056 | 7.8056 | 7.8056 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027729 | 0.027729 | 0.027729 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1392 | 0.1392 | 0.1392 | 0.0 | 1.74 Other | | 0.0176 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256775 ave 256775 max 256775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256775 Ave neighs/atom = 64.1937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.377640611035, Press = 0.4345803707645 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 249.70345 -13311.22 0 -13182.146 -241.25551 66357.725 49000 256.94226 -13310.281 0 -13177.464 255.08218 66323.137 Loop time of 7.86465 on 1 procs for 1000 steps with 4000 atoms Performance: 10.986 ns/day, 2.185 hours/ns, 127.151 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 | 7.6844 | 7.6844 | 7.6844 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027227 | 0.027227 | 0.027227 | 0.0 | 0.35 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13584 | 0.13584 | 0.13584 | 0.0 | 1.73 Other | | 0.01721 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258217 ave 258217 max 258217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258217 Ave neighs/atom = 64.5542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.343179225585, Press = 0.70368617123808 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 256.94226 -13310.281 0 -13177.464 255.08218 66323.137 50000 246.851 -13311.557 0 -13183.957 211.55264 66320.699 Loop time of 7.87089 on 1 procs for 1000 steps with 4000 atoms Performance: 10.977 ns/day, 2.186 hours/ns, 127.050 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 | 7.6895 | 7.6895 | 7.6895 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026999 | 0.026999 | 0.026999 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13679 | 0.13679 | 0.13679 | 0.0 | 1.74 Other | | 0.01758 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258440 ave 258440 max 258440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258440 Ave neighs/atom = 64.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.309868089006, Press = 0.974432652090395 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 246.851 -13311.557 0 -13183.957 211.55264 66320.699 51000 253.91169 -13310.994 0 -13179.744 -589.56077 66396.784 Loop time of 7.94566 on 1 procs for 1000 steps with 4000 atoms Performance: 10.874 ns/day, 2.207 hours/ns, 125.855 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 | 7.7633 | 7.7633 | 7.7633 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02723 | 0.02723 | 0.02723 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13744 | 0.13744 | 0.13744 | 0.0 | 1.73 Other | | 0.01769 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258550 ave 258550 max 258550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258550 Ave neighs/atom = 64.6375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.299072737296, Press = 0.58325643501881 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 253.91169 -13310.994 0 -13179.744 -589.56077 66396.784 52000 254.76206 -13308.96 0 -13177.27 370.96584 66319.444 Loop time of 7.97547 on 1 procs for 1000 steps with 4000 atoms Performance: 10.833 ns/day, 2.215 hours/ns, 125.384 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 | 7.7907 | 7.7907 | 7.7907 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027407 | 0.027407 | 0.027407 | 0.0 | 0.34 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.1396 | 0.1396 | 0.1396 | 0.0 | 1.75 Other | | 0.01777 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257205 ave 257205 max 257205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257205 Ave neighs/atom = 64.3012 Neighbor list builds = 0 Dangerous builds = 0 66349.2014129868 ALL DONE Total wall time: 0:07:52