LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.22235 5.22235 5.22235 Created orthogonal box = (0 0 0) to (52.2235 52.2235 52.2235) 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 = 23.6415 ghost atom cutoff = 23.6415 binsize = 11.8208, bins = 5 5 5 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) = 7.597 | 7.597 | 7.597 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -1847.8188 0 -1782.4071 490.54205 142428.93 1000 256.50248 -1770.4978 0 -1704.2198 94.474807 148798.98 Loop time of 1218.07 on 1 procs for 1000 steps with 2000 atoms Performance: 0.071 ns/day, 338.353 hours/ns, 0.821 timesteps/s 22.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1202.4 | 1202.4 | 1202.4 | 0.0 | 98.71 Neigh | 10.457 | 10.457 | 10.457 | 0.0 | 0.86 Comm | 1.4727 | 1.4727 | 1.4727 | 0.0 | 0.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.94 | 2.94 | 2.94 | 0.0 | 0.24 Other | | 0.8415 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11283 ave 11283 max 11283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.06407e+06 ave 1.06407e+06 max 1.06407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1064066 Ave neighs/atom = 532.033 Neighbor list builds = 9 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) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 256.50248 -1770.4978 0 -1704.2198 94.474807 148798.98 2000 266.95977 -1777.4263 0 -1708.4463 -19.284923 149109.47 Loop time of 1290.18 on 1 procs for 1000 steps with 2000 atoms Performance: 0.067 ns/day, 358.383 hours/ns, 0.775 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1274.1 | 1274.1 | 1274.1 | 0.0 | 98.75 Neigh | 10.407 | 10.407 | 10.407 | 0.0 | 0.81 Comm | 2.1106 | 2.1106 | 2.1106 | 0.0 | 0.16 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.4591 | 2.4591 | 2.4591 | 0.0 | 0.19 Other | | 1.102 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11294 ave 11294 max 11294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.06513e+06 ave 1.06513e+06 max 1.06513e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1065130 Ave neighs/atom = 532.565 Neighbor list builds = 9 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) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 266.95977 -1777.4263 0 -1708.4463 -19.284923 149109.47 3000 250.31892 -1777.4871 0 -1712.807 -51.103678 149132.55 Loop time of 1283.68 on 1 procs for 1000 steps with 2000 atoms Performance: 0.067 ns/day, 356.578 hours/ns, 0.779 timesteps/s 22.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1267.7 | 1267.7 | 1267.7 | 0.0 | 98.76 Neigh | 10.422 | 10.422 | 10.422 | 0.0 | 0.81 Comm | 1.9691 | 1.9691 | 1.9691 | 0.0 | 0.15 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.5158 | 2.5158 | 2.5158 | 0.0 | 0.20 Other | | 1.03 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11338 ave 11338 max 11338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.06582e+06 ave 1.06582e+06 max 1.06582e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1065822 Ave neighs/atom = 532.911 Neighbor list builds = 9 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) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 250.31892 -1777.4871 0 -1712.807 -51.103678 149132.55 4000 254.18303 -1779.5662 0 -1713.8876 -23.299339 148881.95 Loop time of 1268.77 on 1 procs for 1000 steps with 2000 atoms Performance: 0.068 ns/day, 352.436 hours/ns, 0.788 timesteps/s 22.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1253.2 | 1253.2 | 1253.2 | 0.0 | 98.77 Neigh | 10.345 | 10.345 | 10.345 | 0.0 | 0.82 Comm | 1.9475 | 1.9475 | 1.9475 | 0.0 | 0.15 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.6212 | 2.6212 | 2.6212 | 0.0 | 0.21 Other | | 0.6951 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11251 ave 11251 max 11251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.06077e+06 ave 1.06077e+06 max 1.06077e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060767 Ave neighs/atom = 530.384 Neighbor list builds = 9 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) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 254.18303 -1779.5662 0 -1713.8876 -23.299339 148881.95 5000 251.48746 -1779.2617 0 -1714.2796 20.877829 148591.01 Loop time of 1275.1 on 1 procs for 1000 steps with 2000 atoms Performance: 0.068 ns/day, 354.195 hours/ns, 0.784 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1259.9 | 1259.9 | 1259.9 | 0.0 | 98.81 Neigh | 10.387 | 10.387 | 10.387 | 0.0 | 0.81 Comm | 1.3573 | 1.3573 | 1.3573 | 0.0 | 0.11 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 3.0336 | 3.0336 | 3.0336 | 0.0 | 0.24 Other | | 0.4018 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11300 ave 11300 max 11300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.06586e+06 ave 1.06586e+06 max 1.06586e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1065862 Ave neighs/atom = 532.931 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 246.12290868403, Press = 7.1968587924599 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume lume 5000 291.66776 -1766.1966 0 -1690.8323 -9.6820025 149888.27 6000 293.86311 -1765.8301 0 -1689.8985 -72.561506 150325.14 Loop time of 1291.99 on 1 procs for 1000 steps with 2000 atoms Performance: 0.067 ns/day, 358.886 hours/ns, 0.774 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1276.2 | 1276.2 | 1276.2 | 0.0 | 98.78 Neigh | 11.611 | 11.611 | 11.611 | 0.0 | 0.90 Comm | 1.3625 | 1.3625 | 1.3625 | 0.0 | 0.11 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.1098 | 2.1098 | 2.1098 | 0.0 | 0.16 Other | | 0.7281 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11131 ave 11131 max 11131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.05221e+06 ave 1.05221e+06 max 1.05221e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1052211 Ave neighs/atom = 526.106 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 292.097098341212, Press = 2.14154539088288 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 293.86311 -1765.8301 0 -1689.8985 -72.561506 150325.14 7000 286.48732 -1765.8753 0 -1691.8496 -131.07412 150603.97 Loop time of 1249.71 on 1 procs for 1000 steps with 2000 atoms Performance: 0.069 ns/day, 347.141 hours/ns, 0.800 timesteps/s 22.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1234.5 | 1234.5 | 1234.5 | 0.0 | 98.78 Neigh | 11.165 | 11.165 | 11.165 | 0.0 | 0.89 Comm | 1.351 | 1.351 | 1.351 | 0.0 | 0.11 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.0661 | 2.0661 | 2.0661 | 0.0 | 0.17 Other | | 0.6349 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11159 ave 11159 max 11159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04914e+06 ave 1.04914e+06 max 1.04914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1049142 Ave neighs/atom = 524.571 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 291.853396001226, Press = 0.948864779810572 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 286.48732 -1765.8753 0 -1691.8496 -131.07412 150603.97 8000 296.58017 -1765.1895 0 -1688.5558 -193.89717 151114.54 Loop time of 1235.91 on 1 procs for 1000 steps with 2000 atoms Performance: 0.070 ns/day, 343.308 hours/ns, 0.809 timesteps/s 22.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1219.6 | 1219.6 | 1219.6 | 0.0 | 98.68 Neigh | 11.064 | 11.064 | 11.064 | 0.0 | 0.90 Comm | 1.9957 | 1.9957 | 1.9957 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.714 | 2.714 | 2.714 | 0.0 | 0.22 Other | | 0.5293 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11132 ave 11132 max 11132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.0506e+06 ave 1.0506e+06 max 1.0506e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1050604 Ave neighs/atom = 525.302 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 292.10356549329, Press = 3.35321386318545 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 296.58017 -1765.1895 0 -1688.5558 -193.89717 151114.54 9000 293.87419 -1766.3715 0 -1690.4371 -66.829483 150275.13 Loop time of 1231.47 on 1 procs for 1000 steps with 2000 atoms Performance: 0.070 ns/day, 342.076 hours/ns, 0.812 timesteps/s 22.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1215.4 | 1215.4 | 1215.4 | 0.0 | 98.70 Neigh | 11.068 | 11.068 | 11.068 | 0.0 | 0.90 Comm | 1.1651 | 1.1651 | 1.1651 | 0.0 | 0.09 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 3.1272 | 3.1272 | 3.1272 | 0.0 | 0.25 Other | | 0.7075 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11150 ave 11150 max 11150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.0547e+06 ave 1.0547e+06 max 1.0547e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1054696 Ave neighs/atom = 527.348 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 292.488974390621, Press = 2.77999840981254 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 293.87419 -1766.3715 0 -1690.4371 -66.829483 150275.13 10000 293.86669 -1763.6209 0 -1687.6884 -53.322017 150368.95 Loop time of 1211.74 on 1 procs for 1000 steps with 2000 atoms Performance: 0.071 ns/day, 336.595 hours/ns, 0.825 timesteps/s 23.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1196.1 | 1196.1 | 1196.1 | 0.0 | 98.71 Neigh | 10.757 | 10.757 | 10.757 | 0.0 | 0.89 Comm | 1.6548 | 1.6548 | 1.6548 | 0.0 | 0.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.3854 | 2.3854 | 2.3854 | 0.0 | 0.20 Other | | 0.7977 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11159 ave 11159 max 11159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.0512e+06 ave 1.0512e+06 max 1.0512e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1051200 Ave neighs/atom = 525.6 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 292.767046039021, Press = 1.26222814663128 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 293.86669 -1763.6209 0 -1687.6884 -53.322017 150368.95 11000 302.21852 -1764.9797 0 -1686.8891 28.973448 149880.57 Loop time of 1188.87 on 1 procs for 1000 steps with 2000 atoms Performance: 0.073 ns/day, 330.243 hours/ns, 0.841 timesteps/s 23.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1173.4 | 1173.4 | 1173.4 | 0.0 | 98.70 Neigh | 10.696 | 10.696 | 10.696 | 0.0 | 0.90 Comm | 1.7297 | 1.7297 | 1.7297 | 0.0 | 0.15 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.5343 | 2.5343 | 2.5343 | 0.0 | 0.21 Other | | 0.472 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11190 ave 11190 max 11190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.05609e+06 ave 1.05609e+06 max 1.05609e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1056088 Ave neighs/atom = 528.044 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 292.986906757641, Press = 2.12850433221551 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 302.21852 -1764.9797 0 -1686.8891 28.973448 149880.57 12000 290.78005 -1766.5868 0 -1691.4518 19.05488 149745.55 Loop time of 1166.96 on 1 procs for 1000 steps with 2000 atoms Performance: 0.074 ns/day, 324.157 hours/ns, 0.857 timesteps/s 24.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1150.9 | 1150.9 | 1150.9 | 0.0 | 98.63 Neigh | 10.584 | 10.584 | 10.584 | 0.0 | 0.91 Comm | 1.989 | 1.989 | 1.989 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.5669 | 2.5669 | 2.5669 | 0.0 | 0.22 Other | | 0.8841 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11183 ave 11183 max 11183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.05938e+06 ave 1.05938e+06 max 1.05938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1059385 Ave neighs/atom = 529.692 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 292.894082383786, Press = 1.85952186644227 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 290.78005 -1766.5868 0 -1691.4518 19.05488 149745.55 13000 288.7878 -1765.2088 0 -1690.5886 87.224578 149401.9 Loop time of 1140.76 on 1 procs for 1000 steps with 2000 atoms Performance: 0.076 ns/day, 316.877 hours/ns, 0.877 timesteps/s 24.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1125 | 1125 | 1125 | 0.0 | 98.62 Neigh | 10.157 | 10.157 | 10.157 | 0.0 | 0.89 Comm | 2.2537 | 2.2537 | 2.2537 | 0.0 | 0.20 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 2.506 | 2.506 | 2.506 | 0.0 | 0.22 Other | | 0.7948 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11240 ave 11240 max 11240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.05889e+06 ave 1.05889e+06 max 1.05889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1058894 Ave neighs/atom = 529.447 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 292.811303044634, Press = 0.615745313970336 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 288.7878 -1765.2088 0 -1690.5886 87.224578 149401.9 14000 289.84495 -1765.3642 0 -1690.4709 211.95463 148771.51 Loop time of 1156.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.075 ns/day, 321.182 hours/ns, 0.865 timesteps/s 24.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1140.8 | 1140.8 | 1140.8 | 0.0 | 98.67 Neigh | 11.4 | 11.4 | 11.4 | 0.0 | 0.99 Comm | 1.5794 | 1.5794 | 1.5794 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.1842 | 2.1842 | 2.1842 | 0.0 | 0.19 Other | | 0.2595 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11296 ave 11296 max 11296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.06054e+06 ave 1.06054e+06 max 1.06054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060544 Ave neighs/atom = 530.272 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 292.76253698189, Press = -1.15975912189688 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 289.84495 -1765.3642 0 -1690.4709 211.95463 148771.51 15000 287.2985 -1764.9279 0 -1690.6926 45.989783 149657.87 Loop time of 1114.92 on 1 procs for 1000 steps with 2000 atoms Performance: 0.077 ns/day, 309.701 hours/ns, 0.897 timesteps/s 25.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1099.6 | 1099.6 | 1099.6 | 0.0 | 98.62 Neigh | 10.717 | 10.717 | 10.717 | 0.0 | 0.96 Comm | 1.441 | 1.441 | 1.441 | 0.0 | 0.13 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 2.2673 | 2.2673 | 2.2673 | 0.0 | 0.20 Other | | 0.9162 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11227 ave 11227 max 11227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.05433e+06 ave 1.05433e+06 max 1.05433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1054326 Ave neighs/atom = 527.163 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 292.647848747893, Press = -0.798151069031187 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 287.2985 -1764.9279 0 -1690.6926 45.989783 149657.87 16000 286.97684 -1767.79 0 -1693.6377 -22.862725 149880.08 Loop time of 1069.69 on 1 procs for 1000 steps with 2000 atoms Performance: 0.081 ns/day, 297.136 hours/ns, 0.935 timesteps/s 26.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1055.7 | 1055.7 | 1055.7 | 0.0 | 98.69 Neigh | 9.6847 | 9.6847 | 9.6847 | 0.0 | 0.91 Comm | 1.2638 | 1.2638 | 1.2638 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.6308 | 2.6308 | 2.6308 | 0.0 | 0.25 Other | | 0.3898 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11159 ave 11159 max 11159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.05163e+06 ave 1.05163e+06 max 1.05163e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1051631 Ave neighs/atom = 525.816 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 292.727597198155, Press = -0.508409075992097 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 286.97684 -1767.79 0 -1693.6377 -22.862725 149880.08 17000 293.28753 -1765.5115 0 -1689.7287 -2.5924639 149917.53 Loop time of 1041.35 on 1 procs for 1000 steps with 2000 atoms Performance: 0.083 ns/day, 289.263 hours/ns, 0.960 timesteps/s 27.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1028.8 | 1028.8 | 1028.8 | 0.0 | 98.80 Neigh | 8.3028 | 8.3028 | 8.3028 | 0.0 | 0.80 Comm | 1.48 | 1.48 | 1.48 | 0.0 | 0.14 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.0646 | 2.0646 | 2.0646 | 0.0 | 0.20 Other | | 0.6586 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11104 ave 11104 max 11104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.05242e+06 ave 1.05242e+06 max 1.05242e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1052424 Ave neighs/atom = 526.212 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 292.631735157976, Press = -0.230632809394054 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 293.28753 -1765.5115 0 -1689.7287 -2.5924639 149917.53 18000 295.33268 -1766.2852 0 -1689.9739 67.718852 149531.92 Loop time of 1061.93 on 1 procs for 1000 steps with 2000 atoms Performance: 0.081 ns/day, 294.982 hours/ns, 0.942 timesteps/s 26.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1047.9 | 1047.9 | 1047.9 | 0.0 | 98.68 Neigh | 9.2932 | 9.2932 | 9.2932 | 0.0 | 0.88 Comm | 1.3867 | 1.3867 | 1.3867 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.8697 | 2.8697 | 2.8697 | 0.0 | 0.27 Other | | 0.4817 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11229 ave 11229 max 11229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.05875e+06 ave 1.05875e+06 max 1.05875e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1058747 Ave neighs/atom = 529.374 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 292.728505698934, Press = -0.217167427511759 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 295.33268 -1766.2852 0 -1689.9739 67.718852 149531.92 19000 300.09663 -1766.6115 0 -1689.0692 17.404802 149861.45 Loop time of 1016.5 on 1 procs for 1000 steps with 2000 atoms Performance: 0.085 ns/day, 282.361 hours/ns, 0.984 timesteps/s 27.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1003.9 | 1003.9 | 1003.9 | 0.0 | 98.76 Neigh | 8.5644 | 8.5644 | 8.5644 | 0.0 | 0.84 Comm | 1.5601 | 1.5601 | 1.5601 | 0.0 | 0.15 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.4025 | 1.4025 | 1.4025 | 0.0 | 0.14 Other | | 1.061 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11075 ave 11075 max 11075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.05048e+06 ave 1.05048e+06 max 1.05048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1050484 Ave neighs/atom = 525.242 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 292.812794859484, Press = -0.351958576168371 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 300.09663 -1766.6115 0 -1689.0692 17.404802 149861.45 20000 293.92164 -1768.4149 0 -1692.4682 -75.30488 150214.36 Loop time of 981.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.088 ns/day, 272.768 hours/ns, 1.018 timesteps/s 28.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 969.34 | 969.34 | 969.34 | 0.0 | 98.71 Neigh | 9.1611 | 9.1611 | 9.1611 | 0.0 | 0.93 Comm | 1.3264 | 1.3264 | 1.3264 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.7331 | 1.7331 | 1.7331 | 0.0 | 0.18 Other | | 0.4062 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11164 ave 11164 max 11164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04825e+06 ave 1.04825e+06 max 1.04825e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1048253 Ave neighs/atom = 524.126 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 292.837166330393, Press = -0.650254512031748 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 293.92164 -1768.4149 0 -1692.4682 -75.30488 150214.36 21000 293.80204 -1765.0628 0 -1689.147 -56.19406 150299.06 Loop time of 894.856 on 1 procs for 1000 steps with 2000 atoms Performance: 0.097 ns/day, 248.571 hours/ns, 1.117 timesteps/s 31.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 883.18 | 883.18 | 883.18 | 0.0 | 98.70 Neigh | 8.084 | 8.084 | 8.084 | 0.0 | 0.90 Comm | 1.6523 | 1.6523 | 1.6523 | 0.0 | 0.18 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.643 | 1.643 | 1.643 | 0.0 | 0.18 Other | | 0.2978 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11067 ave 11067 max 11067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04935e+06 ave 1.04935e+06 max 1.04935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1049349 Ave neighs/atom = 524.674 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 292.889872902902, Press = -0.290843538669705 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 293.80204 -1765.0628 0 -1689.147 -56.19406 150299.06 22000 301.57368 -1765.7634 0 -1687.8395 -9.5857732 150016.32 Loop time of 847.038 on 1 procs for 1000 steps with 2000 atoms Performance: 0.102 ns/day, 235.288 hours/ns, 1.181 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 835.85 | 835.85 | 835.85 | 0.0 | 98.68 Neigh | 7.5546 | 7.5546 | 7.5546 | 0.0 | 0.89 Comm | 1.392 | 1.392 | 1.392 | 0.0 | 0.16 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.7592 | 1.7592 | 1.7592 | 0.0 | 0.21 Other | | 0.4803 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11193 ave 11193 max 11193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.05039e+06 ave 1.05039e+06 max 1.05039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1050389 Ave neighs/atom = 525.194 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 292.932486810692, Press = -0.101888691144125 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 301.57368 -1765.7634 0 -1687.8395 -9.5857732 150016.32 23000 290.84084 -1766.7374 0 -1691.5867 24.189016 149713.56 Loop time of 855.299 on 1 procs for 1000 steps with 2000 atoms Performance: 0.101 ns/day, 237.583 hours/ns, 1.169 timesteps/s 32.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 843.69 | 843.69 | 843.69 | 0.0 | 98.64 Neigh | 7.8726 | 7.8726 | 7.8726 | 0.0 | 0.92 Comm | 1.1875 | 1.1875 | 1.1875 | 0.0 | 0.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.0635 | 2.0635 | 2.0635 | 0.0 | 0.24 Other | | 0.4883 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11200 ave 11200 max 11200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.0562e+06 ave 1.0562e+06 max 1.0562e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1056198 Ave neighs/atom = 528.099 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 292.914341381535, Press = -0.0601598119161836 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 290.84084 -1766.7374 0 -1691.5867 24.189016 149713.56 24000 298.31024 -1767.9005 0 -1690.8198 87.066427 149324.85 Loop time of 851.231 on 1 procs for 1000 steps with 2000 atoms Performance: 0.102 ns/day, 236.453 hours/ns, 1.175 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 840.75 | 840.75 | 840.75 | 0.0 | 98.77 Neigh | 7.724 | 7.724 | 7.724 | 0.0 | 0.91 Comm | 1.0364 | 1.0364 | 1.0364 | 0.0 | 0.12 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.628 | 1.628 | 1.628 | 0.0 | 0.19 Other | | 0.09619 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11170 ave 11170 max 11170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.05414e+06 ave 1.05414e+06 max 1.05414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1054140 Ave neighs/atom = 527.07 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 292.879478882437, Press = -0.0576862954107469 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 298.31024 -1767.9005 0 -1690.8198 87.066427 149324.85 25000 293.68642 -1766.0362 0 -1690.1503 136.85037 149149.47 Loop time of 824.349 on 1 procs for 1000 steps with 2000 atoms Performance: 0.105 ns/day, 228.986 hours/ns, 1.213 timesteps/s 34.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 812.82 | 812.82 | 812.82 | 0.0 | 98.60 Neigh | 7.7098 | 7.7098 | 7.7098 | 0.0 | 0.94 Comm | 1.6446 | 1.6446 | 1.6446 | 0.0 | 0.20 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.7776 | 1.7776 | 1.7776 | 0.0 | 0.22 Other | | 0.3997 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11185 ave 11185 max 11185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.0591e+06 ave 1.0591e+06 max 1.0591e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1059096 Ave neighs/atom = 529.548 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 292.833929280802, Press = 0.0517675666913104 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 293.68642 -1766.0362 0 -1690.1503 136.85037 149149.47 26000 295.99268 -1765.4914 0 -1689.0095 110.51406 149326.89 Loop time of 817.978 on 1 procs for 1000 steps with 2000 atoms Performance: 0.106 ns/day, 227.216 hours/ns, 1.223 timesteps/s 34.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 807.38 | 807.38 | 807.38 | 0.0 | 98.70 Neigh | 7.2691 | 7.2691 | 7.2691 | 0.0 | 0.89 Comm | 1.2037 | 1.2037 | 1.2037 | 0.0 | 0.15 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.6961 | 1.6961 | 1.6961 | 0.0 | 0.21 Other | | 0.4308 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11235 ave 11235 max 11235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.05721e+06 ave 1.05721e+06 max 1.05721e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1057207 Ave neighs/atom = 528.604 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 292.843314612396, Press = 0.0806475655824928 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 295.99268 -1765.4914 0 -1689.0095 110.51406 149326.89 27000 290.89335 -1765.1386 0 -1689.9744 72.336749 149539.27 Loop time of 774.45 on 1 procs for 1000 steps with 2000 atoms Performance: 0.112 ns/day, 215.125 hours/ns, 1.291 timesteps/s 36.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 763.93 | 763.93 | 763.93 | 0.0 | 98.64 Neigh | 7.5162 | 7.5162 | 7.5162 | 0.0 | 0.97 Comm | 1.0605 | 1.0605 | 1.0605 | 0.0 | 0.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6043 | 1.6043 | 1.6043 | 0.0 | 0.21 Other | | 0.3369 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11249 ave 11249 max 11249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.0534e+06 ave 1.0534e+06 max 1.0534e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1053402 Ave neighs/atom = 526.701 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 292.817826007625, Press = -0.102774888063863 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 290.89335 -1765.1386 0 -1689.9744 72.336749 149539.27 28000 291.78326 -1764.6757 0 -1689.2815 36.046254 149739.09 Loop time of 711.288 on 1 procs for 1000 steps with 2000 atoms Performance: 0.121 ns/day, 197.580 hours/ns, 1.406 timesteps/s 39.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 701.4 | 701.4 | 701.4 | 0.0 | 98.61 Neigh | 6.8126 | 6.8126 | 6.8126 | 0.0 | 0.96 Comm | 0.96394 | 0.96394 | 0.96394 | 0.0 | 0.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.7984 | 1.7984 | 1.7984 | 0.0 | 0.25 Other | | 0.3128 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11203 ave 11203 max 11203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.05258e+06 ave 1.05258e+06 max 1.05258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1052578 Ave neighs/atom = 526.289 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 292.906437257854, Press = -0.235555297132043 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 291.78326 -1764.6757 0 -1689.2815 36.046254 149739.09 29000 299.33943 -1766.8905 0 -1689.5439 9.0197672 149873.41 Loop time of 657.72 on 1 procs for 1000 steps with 2000 atoms Performance: 0.131 ns/day, 182.700 hours/ns, 1.520 timesteps/s 42.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 649.12 | 649.12 | 649.12 | 0.0 | 98.69 Neigh | 5.8693 | 5.8693 | 5.8693 | 0.0 | 0.89 Comm | 1.0641 | 1.0641 | 1.0641 | 0.0 | 0.16 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.2847 | 1.2847 | 1.2847 | 0.0 | 0.20 Other | | 0.3776 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11178 ave 11178 max 11178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04932e+06 ave 1.04932e+06 max 1.04932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1049321 Ave neighs/atom = 524.66 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 293.003651773433, Press = -0.248896085022876 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 299.33943 -1766.8905 0 -1689.5439 9.0197672 149873.41 30000 286.52999 -1766.541 0 -1692.5042 32.593966 149595.84 Loop time of 630.49 on 1 procs for 1000 steps with 2000 atoms Performance: 0.137 ns/day, 175.136 hours/ns, 1.586 timesteps/s 44.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 622.3 | 622.3 | 622.3 | 0.0 | 98.70 Neigh | 5.4513 | 5.4513 | 5.4513 | 0.0 | 0.86 Comm | 1.0233 | 1.0233 | 1.0233 | 0.0 | 0.16 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.2375 | 1.2375 | 1.2375 | 0.0 | 0.20 Other | | 0.4803 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11178 ave 11178 max 11178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.05171e+06 ave 1.05171e+06 max 1.05171e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1051709 Ave neighs/atom = 525.855 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 293.096434987645, Press = -0.209971348533239 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 286.52999 -1766.541 0 -1692.5042 32.593966 149595.84 31000 294.23795 -1767.6645 0 -1691.636 -3.6083594 149844.47 Loop time of 803.928 on 1 procs for 1000 steps with 2000 atoms Performance: 0.107 ns/day, 223.313 hours/ns, 1.244 timesteps/s 34.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 792.95 | 792.95 | 792.95 | 0.0 | 98.63 Neigh | 8.0081 | 8.0081 | 8.0081 | 0.0 | 1.00 Comm | 1.1102 | 1.1102 | 1.1102 | 0.0 | 0.14 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.6354 | 1.6354 | 1.6354 | 0.0 | 0.20 Other | | 0.2257 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11126 ave 11126 max 11126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.05283e+06 ave 1.05283e+06 max 1.05283e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1052832 Ave neighs/atom = 526.416 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 293.177196719519, Press = -0.265405090485389 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 294.23795 -1767.6645 0 -1691.636 -3.6083594 149844.47 32000 297.37277 -1766.3618 0 -1689.5233 -0.80791734 149916.7 Loop time of 826.054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.105 ns/day, 229.459 hours/ns, 1.211 timesteps/s 33.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 815.54 | 815.54 | 815.54 | 0.0 | 98.73 Neigh | 7.4232 | 7.4232 | 7.4232 | 0.0 | 0.90 Comm | 1.2711 | 1.2711 | 1.2711 | 0.0 | 0.15 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.7563 | 1.7563 | 1.7563 | 0.0 | 0.21 Other | | 0.06278 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11164 ave 11164 max 11164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.05127e+06 ave 1.05127e+06 max 1.05127e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1051271 Ave neighs/atom = 525.635 Neighbor list builds = 10 Dangerous builds = 0 149906.73592282 ALL DONE Total wall time: 9:10:06