LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.43095 5.43095 5.43095 Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095) 1 by 1 by 1 MPI processor grid Created 8000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.247 | 4.247 | 4.247 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -37039.998 0 -36695.537 2296.8646 160187.03 1000 356.49797 -36691.021 0 -36322.419 953.73958 160923.17 Loop time of 802.888 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 223.024 hours/ns, 1.246 timesteps/s 34.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 794.87 | 794.87 | 794.87 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83697 | 0.83697 | 0.83697 | 0.0 | 0.10 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 5.9577 | 5.9577 | 5.9577 | 0.0 | 0.74 Other | | 1.22 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 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) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 356.49797 -36691.021 0 -36322.419 953.73958 160923.17 2000 318.94851 -36688.263 0 -36358.485 654.54792 160932.8 Loop time of 914.691 on 1 procs for 1000 steps with 8000 atoms Performance: 0.094 ns/day, 254.081 hours/ns, 1.093 timesteps/s 32.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 907.27 | 907.27 | 907.27 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81851 | 0.81851 | 0.81851 | 0.0 | 0.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 5.6943 | 5.6943 | 5.6943 | 0.0 | 0.62 Other | | 0.9054 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272856 ave 272856 max 272856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272856 Ave neighs/atom = 34.107 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) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 318.94851 -36688.263 0 -36358.485 654.54792 160932.8 3000 337.9421 -36690.85 0 -36341.434 453.59369 160977.67 Loop time of 1021.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.085 ns/day, 283.742 hours/ns, 0.979 timesteps/s 29.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1012 | 1012 | 1012 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99807 | 0.99807 | 0.99807 | 0.0 | 0.10 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 7.1809 | 7.1809 | 7.1809 | 0.0 | 0.70 Other | | 1.253 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272948 ave 272948 max 272948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272948 Ave neighs/atom = 34.1185 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) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 337.9421 -36690.85 0 -36341.434 453.59369 160977.67 4000 316.6986 -36675.653 0 -36348.202 446.92122 160975.39 Loop time of 1167.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.074 ns/day, 324.216 hours/ns, 0.857 timesteps/s 25.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1157.8 | 1157.8 | 1157.8 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2261 | 1.2261 | 1.2261 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 6.5724 | 6.5724 | 6.5724 | 0.0 | 0.56 Other | | 1.528 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272868 ave 272868 max 272868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272868 Ave neighs/atom = 34.1085 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) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 316.6986 -36675.653 0 -36348.202 446.92122 160975.39 5000 330.20838 -36691.784 0 -36350.365 580.03198 160946.98 Loop time of 1139.68 on 1 procs for 1000 steps with 8000 atoms Performance: 0.076 ns/day, 316.578 hours/ns, 0.877 timesteps/s 26.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1129.4 | 1129.4 | 1129.4 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1378 | 1.1378 | 1.1378 | 0.0 | 0.10 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 7.3587 | 7.3587 | 7.3587 | 0.0 | 0.65 Other | | 1.83 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273068 ave 273068 max 273068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273068 Ave neighs/atom = 34.1335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.715992816056, Press = -242.745316634084 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 330.20838 -36691.784 0 -36350.365 580.03198 160946.98 6000 339.00003 -36692.024 0 -36341.514 946.66306 160901.99 Loop time of 1151.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.075 ns/day, 319.724 hours/ns, 0.869 timesteps/s 26.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1141.2 | 1141.2 | 1141.2 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90408 | 0.90408 | 0.90408 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 7.2744 | 7.2744 | 7.2744 | 0.0 | 0.63 Other | | 1.645 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272890 ave 272890 max 272890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272890 Ave neighs/atom = 34.1112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723941876148, Press = -33.1593199652543 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 339.00003 -36692.024 0 -36341.514 946.66306 160901.99 7000 314.49838 -36678.578 0 -36353.402 784.1876 160925.37 Loop time of 1136.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.076 ns/day, 315.695 hours/ns, 0.880 timesteps/s 26.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1125.6 | 1125.6 | 1125.6 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6042 | 1.6042 | 1.6042 | 0.0 | 0.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 8.1343 | 8.1343 | 8.1343 | 0.0 | 0.72 Other | | 1.146 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272830 ave 272830 max 272830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272830 Ave neighs/atom = 34.1037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907008811963, Press = -16.5236688671399 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 314.49838 -36678.578 0 -36353.402 784.1876 160925.37 8000 338.98109 -36692.211 0 -36341.721 219.63875 161011.79 Loop time of 1133.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.076 ns/day, 314.923 hours/ns, 0.882 timesteps/s 26.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1123.3 | 1123.3 | 1123.3 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3564 | 1.3564 | 1.3564 | 0.0 | 0.12 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 7.8654 | 7.8654 | 7.8654 | 0.0 | 0.69 Other | | 1.204 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272926 ave 272926 max 272926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272926 Ave neighs/atom = 34.1157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.077027138161, Press = -7.86043248987724 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 338.98109 -36692.211 0 -36341.721 219.63875 161011.79 9000 334.03055 -36695.443 0 -36350.071 160.9999 161010.59 Loop time of 1129.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.077 ns/day, 313.683 hours/ns, 0.886 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 | 1118.9 | 1118.9 | 1118.9 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98155 | 0.98155 | 0.98155 | 0.0 | 0.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 8.0494 | 8.0494 | 8.0494 | 0.0 | 0.71 Other | | 1.372 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272908 ave 272908 max 272908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272908 Ave neighs/atom = 34.1135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.020369815236, Press = -5.96500850718059 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 334.03055 -36695.443 0 -36350.071 160.9999 161010.59 10000 335.94764 -36695.411 0 -36348.057 155.07932 161017.37 Loop time of 1126.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.077 ns/day, 312.853 hours/ns, 0.888 timesteps/s 26.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1114.6 | 1114.6 | 1114.6 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6575 | 1.6575 | 1.6575 | 0.0 | 0.15 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 8.3313 | 8.3313 | 8.3313 | 0.0 | 0.74 Other | | 1.632 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272876 ave 272876 max 272876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272876 Ave neighs/atom = 34.1095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.13309309181, Press = -5.70729324506927 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 335.94764 -36695.411 0 -36348.057 155.07932 161017.37 11000 334.5374 -36684.811 0 -36338.916 111.97154 161036.15 Loop time of 1089.24 on 1 procs for 1000 steps with 8000 atoms Performance: 0.079 ns/day, 302.568 hours/ns, 0.918 timesteps/s 27.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1079.1 | 1079.1 | 1079.1 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1137 | 1.1137 | 1.1137 | 0.0 | 0.10 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 7.0988 | 7.0988 | 7.0988 | 0.0 | 0.65 Other | | 1.9 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272762 ave 272762 max 272762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272762 Ave neighs/atom = 34.0953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.220906527545, Press = -6.38861338398551 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 334.5374 -36684.811 0 -36338.916 111.97154 161036.15 12000 328.06895 -36687.416 0 -36348.209 -16.304745 161042.35 Loop time of 1073.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 298.134 hours/ns, 0.932 timesteps/s 28.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1062.9 | 1062.9 | 1062.9 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1711 | 1.1711 | 1.1711 | 0.0 | 0.11 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 8.1475 | 8.1475 | 8.1475 | 0.0 | 0.76 Other | | 1.069 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272834 ave 272834 max 272834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272834 Ave neighs/atom = 34.1043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.336306361543, Press = -6.84060600125214 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 328.06895 -36687.416 0 -36348.209 -16.304745 161042.35 13000 337.56239 -36695.175 0 -36346.152 -134.6829 161059.11 Loop time of 1059.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.082 ns/day, 294.389 hours/ns, 0.944 timesteps/s 28.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1048.9 | 1048.9 | 1048.9 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90828 | 0.90828 | 0.90828 | 0.0 | 0.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 8.3868 | 8.3868 | 8.3868 | 0.0 | 0.79 Other | | 1.574 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272868 ave 272868 max 272868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272868 Ave neighs/atom = 34.1085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.475281325149, Press = -4.00976699355511 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 337.56239 -36695.175 0 -36346.152 -134.6829 161059.11 14000 331.18066 -36682.007 0 -36339.582 -65.06712 161061.81 Loop time of 1056.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.082 ns/day, 293.426 hours/ns, 0.947 timesteps/s 28.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1045.7 | 1045.7 | 1045.7 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0327 | 1.0327 | 1.0327 | 0.0 | 0.10 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 8.7122 | 8.7122 | 8.7122 | 0.0 | 0.82 Other | | 0.8686 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272778 ave 272778 max 272778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272778 Ave neighs/atom = 34.0973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.465058409387, Press = -2.40073821293022 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 331.18066 -36682.007 0 -36339.582 -65.06712 161061.81 15000 331.25738 -36691.546 0 -36349.042 -115.03554 161054.48 Loop time of 1056.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.082 ns/day, 293.335 hours/ns, 0.947 timesteps/s 28.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1046.4 | 1046.4 | 1046.4 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1374 | 1.1374 | 1.1374 | 0.0 | 0.11 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 7.8019 | 7.8019 | 7.8019 | 0.0 | 0.74 Other | | 0.7122 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272916 ave 272916 max 272916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272916 Ave neighs/atom = 34.1145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.566237857407, Press = -2.09670511881979 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 331.25738 -36691.546 0 -36349.042 -115.03554 161054.48 16000 340.68784 -36698.048 0 -36345.794 -209.4173 161075.19 Loop time of 1067.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 296.532 hours/ns, 0.937 timesteps/s 28.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1057 | 1057 | 1057 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3088 | 1.3088 | 1.3088 | 0.0 | 0.12 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 7.2349 | 7.2349 | 7.2349 | 0.0 | 0.68 Other | | 1.992 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272812 ave 272812 max 272812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272812 Ave neighs/atom = 34.1015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.602502394652, Press = -2.41225661811234 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 340.68784 -36698.048 0 -36345.794 -209.4173 161075.19 17000 339.55117 -36695.155 0 -36344.076 -540.26819 161123.07 Loop time of 963.373 on 1 procs for 1000 steps with 8000 atoms Performance: 0.090 ns/day, 267.604 hours/ns, 1.038 timesteps/s 31.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 954.95 | 954.95 | 954.95 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89608 | 0.89608 | 0.89608 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 6.8719 | 6.8719 | 6.8719 | 0.0 | 0.71 Other | | 0.6568 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272708 ave 272708 max 272708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272708 Ave neighs/atom = 34.0885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.565339482305, Press = -2.91684830615841 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 339.55117 -36695.155 0 -36344.076 -540.26819 161123.07 18000 333.61623 -36694.055 0 -36349.112 -621.18536 161134.14 Loop time of 933.242 on 1 procs for 1000 steps with 8000 atoms Performance: 0.093 ns/day, 259.234 hours/ns, 1.072 timesteps/s 32.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 923.74 | 923.74 | 923.74 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86999 | 0.86999 | 0.86999 | 0.0 | 0.09 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 7.8591 | 7.8591 | 7.8591 | 0.0 | 0.84 Other | | 0.7728 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272764 ave 272764 max 272764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272764 Ave neighs/atom = 34.0955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.550690623946, Press = -2.72147262670343 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 333.61623 -36694.055 0 -36349.112 -621.18536 161134.14 19000 338.69241 -36692.602 0 -36342.41 -634.3964 161141.75 Loop time of 819.621 on 1 procs for 1000 steps with 8000 atoms Performance: 0.105 ns/day, 227.673 hours/ns, 1.220 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 811.7 | 811.7 | 811.7 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9409 | 0.9409 | 0.9409 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 5.9705 | 5.9705 | 5.9705 | 0.0 | 0.73 Other | | 1.009 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272788 ave 272788 max 272788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272788 Ave neighs/atom = 34.0985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.604820466643, Press = -2.21071288664451 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 338.69241 -36692.602 0 -36342.41 -634.3964 161141.75 20000 333.42612 -36693.362 0 -36348.615 -444.33266 161109.17 Loop time of 746.147 on 1 procs for 1000 steps with 8000 atoms Performance: 0.116 ns/day, 207.263 hours/ns, 1.340 timesteps/s 40.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 739.14 | 739.14 | 739.14 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87819 | 0.87819 | 0.87819 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 5.4801 | 5.4801 | 5.4801 | 0.0 | 0.73 Other | | 0.6453 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272724 ave 272724 max 272724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272724 Ave neighs/atom = 34.0905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.573274408513, Press = -1.64968096352889 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 333.42612 -36693.362 0 -36348.615 -444.33266 161109.17 21000 338.29803 -36698.525 0 -36348.741 -222.72084 161070.43 Loop time of 740.808 on 1 procs for 1000 steps with 8000 atoms Performance: 0.117 ns/day, 205.780 hours/ns, 1.350 timesteps/s 40.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 734.45 | 734.45 | 734.45 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56233 | 0.56233 | 0.56233 | 0.0 | 0.08 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 4.7309 | 4.7309 | 4.7309 | 0.0 | 0.64 Other | | 1.063 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272790 ave 272790 max 272790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272790 Ave neighs/atom = 34.0988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.502092656207, Press = -1.16583148432636 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 338.29803 -36698.525 0 -36348.741 -222.72084 161070.43 22000 324.32197 -36686.949 0 -36351.615 -139.0895 161058.11 Loop time of 717.213 on 1 procs for 1000 steps with 8000 atoms Performance: 0.120 ns/day, 199.226 hours/ns, 1.394 timesteps/s 41.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 710.2 | 710.2 | 710.2 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60953 | 0.60953 | 0.60953 | 0.0 | 0.08 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 5.6991 | 5.6991 | 5.6991 | 0.0 | 0.79 Other | | 0.7005 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272754 ave 272754 max 272754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272754 Ave neighs/atom = 34.0943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.453678271141, Press = -1.01918348089144 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 324.32197 -36686.949 0 -36351.615 -139.0895 161058.11 23000 331.43125 -36683.14 0 -36340.456 -184.79902 161080.4 Loop time of 710.194 on 1 procs for 1000 steps with 8000 atoms Performance: 0.122 ns/day, 197.276 hours/ns, 1.408 timesteps/s 42.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 703.27 | 703.27 | 703.27 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73703 | 0.73703 | 0.73703 | 0.0 | 0.10 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 5.2612 | 5.2612 | 5.2612 | 0.0 | 0.74 Other | | 0.9273 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272778 ave 272778 max 272778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272778 Ave neighs/atom = 34.0973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.497528927306, Press = -1.01473325791975 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 331.43125 -36683.14 0 -36340.456 -184.79902 161080.4 24000 333.57052 -36693.341 0 -36348.445 -463.76193 161106.37 Loop time of 708.104 on 1 procs for 1000 steps with 8000 atoms Performance: 0.122 ns/day, 196.696 hours/ns, 1.412 timesteps/s 42.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 701.08 | 701.08 | 701.08 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78159 | 0.78159 | 0.78159 | 0.0 | 0.11 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 5.482 | 5.482 | 5.482 | 0.0 | 0.77 Other | | 0.7561 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272852 ave 272852 max 272852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272852 Ave neighs/atom = 34.1065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.532451423989, Press = -0.97920001304323 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 333.57052 -36693.341 0 -36348.445 -463.76193 161106.37 25000 332.87788 -36691.27 0 -36347.09 -758.48178 161153.5 Loop time of 678.525 on 1 procs for 1000 steps with 8000 atoms Performance: 0.127 ns/day, 188.479 hours/ns, 1.474 timesteps/s 44.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 670.9 | 670.9 | 670.9 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4991 | 1.4991 | 1.4991 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 5.4101 | 5.4101 | 5.4101 | 0.0 | 0.80 Other | | 0.7146 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272870 ave 272870 max 272870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272870 Ave neighs/atom = 34.1088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.573129968246, Press = -0.866157941823969 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 332.87788 -36691.27 0 -36347.09 -758.48178 161153.5 26000 339.23553 -36687.278 0 -36336.525 -844.62935 161181.06 Loop time of 656.159 on 1 procs for 1000 steps with 8000 atoms Performance: 0.132 ns/day, 182.266 hours/ns, 1.524 timesteps/s 45.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 645.12 | 645.12 | 645.12 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8632 | 1.8632 | 1.8632 | 0.0 | 0.28 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 5.6645 | 5.6645 | 5.6645 | 0.0 | 0.86 Other | | 3.513 | | | 0.54 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272722 ave 272722 max 272722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272722 Ave neighs/atom = 34.0902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.569467608803, Press = -0.651531938580311 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 339.23553 -36687.278 0 -36336.525 -844.62935 161181.06 27000 331.44524 -36692.464 0 -36349.765 -840.62988 161166.2 Loop time of 605.049 on 1 procs for 1000 steps with 8000 atoms Performance: 0.143 ns/day, 168.069 hours/ns, 1.653 timesteps/s 49.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 600.11 | 600.11 | 600.11 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50109 | 0.50109 | 0.50109 | 0.0 | 0.08 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 3.3145 | 3.3145 | 3.3145 | 0.0 | 0.55 Other | | 1.127 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272814 ave 272814 max 272814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272814 Ave neighs/atom = 34.1018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.59211704021, Press = -0.51473147085299 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 331.44524 -36692.464 0 -36349.765 -840.62988 161166.2 28000 337.66269 -36687.958 0 -36338.831 -675.14944 161153.35 Loop time of 603.571 on 1 procs for 1000 steps with 8000 atoms Performance: 0.143 ns/day, 167.659 hours/ns, 1.657 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 598.17 | 598.17 | 598.17 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67948 | 0.67948 | 0.67948 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 3.9032 | 3.9032 | 3.9032 | 0.0 | 0.65 Other | | 0.8172 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272700 ave 272700 max 272700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272700 Ave neighs/atom = 34.0875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.621812891212, Press = -0.44687447451842 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 337.66269 -36687.958 0 -36338.831 -675.14944 161153.35 29000 330.45297 -36695.401 0 -36353.728 -369.95294 161091.65 Loop time of 602.487 on 1 procs for 1000 steps with 8000 atoms Performance: 0.143 ns/day, 167.357 hours/ns, 1.660 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 596.54 | 596.54 | 596.54 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75852 | 0.75852 | 0.75852 | 0.0 | 0.13 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 3.9675 | 3.9675 | 3.9675 | 0.0 | 0.66 Other | | 1.217 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272800 ave 272800 max 272800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272800 Ave neighs/atom = 34.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.624632531431, Press = -0.444994337706657 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 330.45297 -36695.401 0 -36353.728 -369.95294 161091.65 30000 334.63329 -36691.279 0 -36345.284 -221.60368 161074.94 Loop time of 601.102 on 1 procs for 1000 steps with 8000 atoms Performance: 0.144 ns/day, 166.973 hours/ns, 1.664 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 595.09 | 595.09 | 595.09 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66217 | 0.66217 | 0.66217 | 0.0 | 0.11 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 4.4528 | 4.4528 | 4.4528 | 0.0 | 0.74 Other | | 0.897 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272654 ave 272654 max 272654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272654 Ave neighs/atom = 34.0817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.627082656414, Press = -0.486873683678324 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 334.63329 -36691.279 0 -36345.284 -221.60368 161074.94 31000 337.60894 -36691.468 0 -36342.397 -104.88043 161063.57 Loop time of 605.605 on 1 procs for 1000 steps with 8000 atoms Performance: 0.143 ns/day, 168.224 hours/ns, 1.651 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 600.51 | 600.51 | 600.51 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38053 | 0.38053 | 0.38053 | 0.0 | 0.06 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 3.9844 | 3.9844 | 3.9844 | 0.0 | 0.66 Other | | 0.7273 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272862 ave 272862 max 272862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272862 Ave neighs/atom = 34.1078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.625300684713, Press = -0.480280440372089 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 337.60894 -36691.468 0 -36342.397 -104.88043 161063.57 32000 334.80909 -36696.958 0 -36350.781 -33.350207 161039.78 Loop time of 596.374 on 1 procs for 1000 steps with 8000 atoms Performance: 0.145 ns/day, 165.659 hours/ns, 1.677 timesteps/s 50.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 590.39 | 590.39 | 590.39 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52707 | 0.52707 | 0.52707 | 0.0 | 0.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 4.7021 | 4.7021 | 4.7021 | 0.0 | 0.79 Other | | 0.753 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272756 ave 272756 max 272756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272756 Ave neighs/atom = 34.0945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.666906878851, Press = -0.481359640175511 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 334.80909 -36696.958 0 -36350.781 -33.350207 161039.78 33000 331.15929 -36686.892 0 -36344.489 -92.438421 161057.96 Loop time of 599.247 on 1 procs for 1000 steps with 8000 atoms Performance: 0.144 ns/day, 166.457 hours/ns, 1.669 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 593.4 | 593.4 | 593.4 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44432 | 0.44432 | 0.44432 | 0.0 | 0.07 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 4.8259 | 4.8259 | 4.8259 | 0.0 | 0.81 Other | | 0.5786 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272778 ave 272778 max 272778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272778 Ave neighs/atom = 34.0973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.630811380084, Press = -0.338572325285531 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 331.15929 -36686.892 0 -36344.489 -92.438421 161057.96 34000 331.14043 -36689.02 0 -36346.636 -15.035288 161046.21 Loop time of 589.419 on 1 procs for 1000 steps with 8000 atoms Performance: 0.147 ns/day, 163.728 hours/ns, 1.697 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 584.35 | 584.35 | 584.35 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61972 | 0.61972 | 0.61972 | 0.0 | 0.11 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 3.799 | 3.799 | 3.799 | 0.0 | 0.64 Other | | 0.6541 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272840 ave 272840 max 272840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272840 Ave neighs/atom = 34.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.562420973228, Press = 0.0330671988997324 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 331.14043 -36689.02 0 -36346.636 -15.035288 161046.21 35000 331.72171 -36695.484 0 -36352.5 60.606374 161025.26 Loop time of 553.534 on 1 procs for 1000 steps with 8000 atoms Performance: 0.156 ns/day, 153.759 hours/ns, 1.807 timesteps/s 54.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 549.17 | 549.17 | 549.17 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53663 | 0.53663 | 0.53663 | 0.0 | 0.10 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 3.1319 | 3.1319 | 3.1319 | 0.0 | 0.57 Other | | 0.6989 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272820 ave 272820 max 272820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272820 Ave neighs/atom = 34.1025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.554508133079, Press = 0.333829456007567 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 331.72171 -36695.484 0 -36352.5 60.606374 161025.26 36000 332.68468 -36691.805 0 -36347.825 195.45074 161010.32 Loop time of 553.948 on 1 procs for 1000 steps with 8000 atoms Performance: 0.156 ns/day, 153.874 hours/ns, 1.805 timesteps/s 54.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 548.54 | 548.54 | 548.54 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68232 | 0.68232 | 0.68232 | 0.0 | 0.12 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 4.0375 | 4.0375 | 4.0375 | 0.0 | 0.73 Other | | 0.6878 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272800 ave 272800 max 272800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272800 Ave neighs/atom = 34.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.52447452671, Press = 0.310117580440743 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 332.68468 -36691.805 0 -36347.825 195.45074 161010.32 37000 329.70307 -36686.637 0 -36345.74 180.36656 161018.7 Loop time of 612.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.141 ns/day, 170.144 hours/ns, 1.633 timesteps/s 48.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 606.99 | 606.99 | 606.99 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4804 | 0.4804 | 0.4804 | 0.0 | 0.08 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 4.2468 | 4.2468 | 4.2468 | 0.0 | 0.69 Other | | 0.8024 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272806 ave 272806 max 272806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272806 Ave neighs/atom = 34.1007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.466163183684, Press = -0.0537110800889254 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 329.70307 -36686.637 0 -36345.74 180.36656 161018.7 38000 326.01608 -36691.902 0 -36354.817 130.69368 161012.24 Loop time of 570.654 on 1 procs for 1000 steps with 8000 atoms Performance: 0.151 ns/day, 158.515 hours/ns, 1.752 timesteps/s 52.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 564.49 | 564.49 | 564.49 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64875 | 0.64875 | 0.64875 | 0.0 | 0.11 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 4.7431 | 4.7431 | 4.7431 | 0.0 | 0.83 Other | | 0.7694 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272838 ave 272838 max 272838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272838 Ave neighs/atom = 34.1048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.425845729412, Press = -0.326875605870578 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 326.01608 -36691.902 0 -36354.817 130.69368 161012.24 39000 331.16816 -36691.504 0 -36349.092 135.95863 161016.33 Loop time of 566.673 on 1 procs for 1000 steps with 8000 atoms Performance: 0.152 ns/day, 157.409 hours/ns, 1.765 timesteps/s 52.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 561.6 | 561.6 | 561.6 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68919 | 0.68919 | 0.68919 | 0.0 | 0.12 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 3.529 | 3.529 | 3.529 | 0.0 | 0.62 Other | | 0.8547 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272872 ave 272872 max 272872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272872 Ave neighs/atom = 34.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418621634255, Press = -0.354978150009679 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 331.16816 -36691.504 0 -36349.092 135.95863 161016.33 40000 336.58337 -36686.641 0 -36338.63 249.23157 161014.59 Loop time of 557.726 on 1 procs for 1000 steps with 8000 atoms Performance: 0.155 ns/day, 154.924 hours/ns, 1.793 timesteps/s 54.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 552.37 | 552.37 | 552.37 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48575 | 0.48575 | 0.48575 | 0.0 | 0.09 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 4.1369 | 4.1369 | 4.1369 | 0.0 | 0.74 Other | | 0.7304 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272858 ave 272858 max 272858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272858 Ave neighs/atom = 34.1073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.435206292401, Press = -0.271043653084171 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 336.58337 -36686.641 0 -36338.63 249.23157 161014.59 41000 337.39895 -36694.825 0 -36345.971 406.84829 160980.76 Loop time of 542.491 on 1 procs for 1000 steps with 8000 atoms Performance: 0.159 ns/day, 150.692 hours/ns, 1.843 timesteps/s 55.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 537.73 | 537.73 | 537.73 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.62506 | 0.62506 | 0.62506 | 0.0 | 0.12 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 3.6362 | 3.6362 | 3.6362 | 0.0 | 0.67 Other | | 0.4948 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272870 ave 272870 max 272870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272870 Ave neighs/atom = 34.1088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.425357574925, Press = -0.21495579941796 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 337.39895 -36694.825 0 -36345.971 406.84829 160980.76 42000 332.3918 -36689.211 0 -36345.533 579.86565 160957.91 Loop time of 615.851 on 1 procs for 1000 steps with 8000 atoms Performance: 0.140 ns/day, 171.070 hours/ns, 1.624 timesteps/s 48.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 610.53 | 610.53 | 610.53 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35658 | 0.35658 | 0.35658 | 0.0 | 0.06 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 4.1854 | 4.1854 | 4.1854 | 0.0 | 0.68 Other | | 0.7764 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272802 ave 272802 max 272802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272802 Ave neighs/atom = 34.1003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.388009948744, Press = -0.173632147370839 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 332.3918 -36689.211 0 -36345.533 579.86565 160957.91 43000 334.66727 -36694.087 0 -36348.057 722.49216 160931.75 Loop time of 644.389 on 1 procs for 1000 steps with 8000 atoms Performance: 0.134 ns/day, 178.997 hours/ns, 1.552 timesteps/s 46.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 638.69 | 638.69 | 638.69 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75804 | 0.75804 | 0.75804 | 0.0 | 0.12 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 4.1023 | 4.1023 | 4.1023 | 0.0 | 0.64 Other | | 0.8402 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272882 ave 272882 max 272882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272882 Ave neighs/atom = 34.1103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.38420172014, Press = -0.151008560057468 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 334.66727 -36694.087 0 -36348.057 722.49216 160931.75 44000 339.30756 -36691.842 0 -36341.015 930.11519 160908.86 Loop time of 639.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.135 ns/day, 177.617 hours/ns, 1.564 timesteps/s 46.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 633.06 | 633.06 | 633.06 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42809 | 0.42809 | 0.42809 | 0.0 | 0.07 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 5.0577 | 5.0577 | 5.0577 | 0.0 | 0.79 Other | | 0.8727 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272868 ave 272868 max 272868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272868 Ave neighs/atom = 34.1085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420380747016, Press = -0.152047752016159 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 339.30756 -36691.842 0 -36341.015 930.11519 160908.86 45000 328.12178 -36686.815 0 -36347.553 996.40652 160894.9 Loop time of 645.366 on 1 procs for 1000 steps with 8000 atoms Performance: 0.134 ns/day, 179.268 hours/ns, 1.550 timesteps/s 46.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 639.51 | 639.51 | 639.51 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54653 | 0.54653 | 0.54653 | 0.0 | 0.08 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 4.5263 | 4.5263 | 4.5263 | 0.0 | 0.70 Other | | 0.7809 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272848 ave 272848 max 272848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272848 Ave neighs/atom = 34.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.419889598881, Press = -0.233080296194024 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 328.12178 -36686.815 0 -36347.553 996.40652 160894.9 46000 328.78574 -36689.096 0 -36349.148 608.73647 160949.48 Loop time of 642.727 on 1 procs for 1000 steps with 8000 atoms Performance: 0.134 ns/day, 178.535 hours/ns, 1.556 timesteps/s 46.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 636.35 | 636.35 | 636.35 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76381 | 0.76381 | 0.76381 | 0.0 | 0.12 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 4.8183 | 4.8183 | 4.8183 | 0.0 | 0.75 Other | | 0.796 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272934 ave 272934 max 272934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272934 Ave neighs/atom = 34.1168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420747333789, Press = -0.360276539217518 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 328.78574 -36689.096 0 -36349.148 608.73647 160949.48 47000 331.16397 -36694.146 0 -36351.738 378.21391 160979.33 Loop time of 677.211 on 1 procs for 1000 steps with 8000 atoms Performance: 0.128 ns/day, 188.114 hours/ns, 1.477 timesteps/s 44.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 670.5 | 670.5 | 670.5 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7 | 0.7 | 0.7 | 0.0 | 0.10 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 5.0144 | 5.0144 | 5.0144 | 0.0 | 0.74 Other | | 0.993 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272832 ave 272832 max 272832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272832 Ave neighs/atom = 34.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.407650942195, Press = -0.423322801055075 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 331.16397 -36694.146 0 -36351.738 378.21391 160979.33 48000 336.51145 -36691.9 0 -36343.963 330.10026 160996.01 Loop time of 802.881 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 223.023 hours/ns, 1.246 timesteps/s 37.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 795.04 | 795.04 | 795.04 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99711 | 0.99711 | 0.99711 | 0.0 | 0.12 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 6.0282 | 6.0282 | 6.0282 | 0.0 | 0.75 Other | | 0.8112 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272824 ave 272824 max 272824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272824 Ave neighs/atom = 34.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.395569189439, Press = -0.418978957918584 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 336.51145 -36691.9 0 -36343.963 330.10026 160996.01 49000 331.15817 -36698.839 0 -36356.437 463.21435 160959.21 Loop time of 792.583 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 220.162 hours/ns, 1.262 timesteps/s 37.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 784.92 | 784.92 | 784.92 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91621 | 0.91621 | 0.91621 | 0.0 | 0.12 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 5.2082 | 5.2082 | 5.2082 | 0.0 | 0.66 Other | | 1.537 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272924 ave 272924 max 272924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272924 Ave neighs/atom = 34.1155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.386860592067, Press = -0.433026358063907 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 331.15817 -36698.839 0 -36356.437 463.21435 160959.21 50000 337.0852 -36691.72 0 -36343.191 1133.4519 160876.67 Loop time of 755.874 on 1 procs for 1000 steps with 8000 atoms Performance: 0.114 ns/day, 209.965 hours/ns, 1.323 timesteps/s 39.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 749.12 | 749.12 | 749.12 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48363 | 0.48363 | 0.48363 | 0.0 | 0.06 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 5.5848 | 5.5848 | 5.5848 | 0.0 | 0.74 Other | | 0.6862 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272754 ave 272754 max 272754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272754 Ave neighs/atom = 34.0943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.350641125511, Press = -0.51267404260345 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 337.0852 -36691.72 0 -36343.191 1133.4519 160876.67 51000 338.99619 -36692.186 0 -36341.68 1036.1672 160893.13 Loop time of 757.562 on 1 procs for 1000 steps with 8000 atoms Performance: 0.114 ns/day, 210.434 hours/ns, 1.320 timesteps/s 39.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 750.84 | 750.84 | 750.84 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91335 | 0.91335 | 0.91335 | 0.0 | 0.12 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 4.7406 | 4.7406 | 4.7406 | 0.0 | 0.63 Other | | 1.063 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272864 ave 272864 max 272864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272864 Ave neighs/atom = 34.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.336147598668, Press = -0.582662699412574 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 338.99619 -36692.186 0 -36341.68 1036.1672 160893.13 52000 337.46714 -36699.921 0 -36350.997 542.53845 160953.22 Loop time of 760.993 on 1 procs for 1000 steps with 8000 atoms Performance: 0.114 ns/day, 211.387 hours/ns, 1.314 timesteps/s 39.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 754.48 | 754.48 | 754.48 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1875 | 1.1875 | 1.1875 | 0.0 | 0.16 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 4.6032 | 4.6032 | 4.6032 | 0.0 | 0.60 Other | | 0.7247 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272914 ave 272914 max 272914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272914 Ave neighs/atom = 34.1142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.345852211243, Press = -0.529493275072721 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 337.46714 -36699.921 0 -36350.997 542.53845 160953.22 53000 335.01524 -36698.46 0 -36352.071 394.17035 160974.25 Loop time of 751.136 on 1 procs for 1000 steps with 8000 atoms Performance: 0.115 ns/day, 208.649 hours/ns, 1.331 timesteps/s 40.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 745.96 | 745.96 | 745.96 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1437 | 1.1437 | 1.1437 | 0.0 | 0.15 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 3.4343 | 3.4343 | 3.4343 | 0.0 | 0.46 Other | | 0.5932 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272838 ave 272838 max 272838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272838 Ave neighs/atom = 34.1048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.331862601889, Press = -0.50512763143126 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 335.01524 -36698.46 0 -36352.071 394.17035 160974.25 54000 336.74079 -36693.643 0 -36345.47 327.90752 160992.43 Loop time of 727.389 on 1 procs for 1000 steps with 8000 atoms Performance: 0.119 ns/day, 202.053 hours/ns, 1.375 timesteps/s 41.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 720.6 | 720.6 | 720.6 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60338 | 0.60338 | 0.60338 | 0.0 | 0.08 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 5.228 | 5.228 | 5.228 | 0.0 | 0.72 Other | | 0.9571 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272872 ave 272872 max 272872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272872 Ave neighs/atom = 34.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.30349563878, Press = -0.473469043938863 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 336.74079 -36693.643 0 -36345.47 327.90752 160992.43 55000 331.78237 -36688.178 0 -36345.131 488.45333 160969.96 Loop time of 705.777 on 1 procs for 1000 steps with 8000 atoms Performance: 0.122 ns/day, 196.049 hours/ns, 1.417 timesteps/s 42.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 699.22 | 699.22 | 699.22 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5996 | 0.5996 | 0.5996 | 0.0 | 0.08 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 5.1649 | 5.1649 | 5.1649 | 0.0 | 0.73 Other | | 0.7875 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272854 ave 272854 max 272854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272854 Ave neighs/atom = 34.1067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.282215078543, Press = -0.548125093488348 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 331.78237 -36688.178 0 -36345.131 488.45333 160969.96 56000 337.21294 -36688.432 0 -36339.77 780.21148 160932.28 Loop time of 706.316 on 1 procs for 1000 steps with 8000 atoms Performance: 0.122 ns/day, 196.199 hours/ns, 1.416 timesteps/s 42.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 699.73 | 699.73 | 699.73 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92215 | 0.92215 | 0.92215 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 5.0195 | 5.0195 | 5.0195 | 0.0 | 0.71 Other | | 0.6416 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272890 ave 272890 max 272890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272890 Ave neighs/atom = 34.1112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.26802603117, Press = -0.757225697331506 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 337.21294 -36688.432 0 -36339.77 780.21148 160932.28 57000 331.64085 -36691.464 0 -36348.563 693.69041 160935.95 Loop time of 731.916 on 1 procs for 1000 steps with 8000 atoms Performance: 0.118 ns/day, 203.310 hours/ns, 1.366 timesteps/s 41.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 719.04 | 719.04 | 719.04 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92492 | 0.92492 | 0.92492 | 0.0 | 0.13 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 8.6579 | 8.6579 | 8.6579 | 0.0 | 1.18 Other | | 3.293 | | | 0.45 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272856 ave 272856 max 272856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272856 Ave neighs/atom = 34.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.280657189617, Press = -0.797510358288654 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 331.64085 -36691.464 0 -36348.563 693.69041 160935.95 58000 331.97424 -36689.085 0 -36345.839 323.84317 160996.93 Loop time of 700.766 on 1 procs for 1000 steps with 8000 atoms Performance: 0.123 ns/day, 194.657 hours/ns, 1.427 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 | 692.54 | 692.54 | 692.54 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.71693 | 0.71693 | 0.71693 | 0.0 | 0.10 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 6.4232 | 6.4232 | 6.4232 | 0.0 | 0.92 Other | | 1.086 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272882 ave 272882 max 272882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272882 Ave neighs/atom = 34.1103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.271679830484, Press = -0.582634046533043 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 331.97424 -36689.085 0 -36345.839 323.84317 160996.93 59000 328.49348 -36696.301 0 -36356.654 178.31424 161003.13 Loop time of 656.769 on 1 procs for 1000 steps with 8000 atoms Performance: 0.132 ns/day, 182.436 hours/ns, 1.523 timesteps/s 45.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 651.14 | 651.14 | 651.14 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44842 | 0.44842 | 0.44842 | 0.0 | 0.07 Output | 0.019423 | 0.019423 | 0.019423 | 0.0 | 0.00 Modify | 4.3978 | 4.3978 | 4.3978 | 0.0 | 0.67 Other | | 0.7679 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272832 ave 272832 max 272832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272832 Ave neighs/atom = 34.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.250569997856, Press = -0.514385368378499 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 328.49348 -36696.301 0 -36356.654 178.31424 161003.13 60000 338.80747 -36696.5 0 -36346.189 121.5805 161022.6 Loop time of 628.924 on 1 procs for 1000 steps with 8000 atoms Performance: 0.137 ns/day, 174.701 hours/ns, 1.590 timesteps/s 47.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 619.57 | 619.57 | 619.57 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8923 | 1.8923 | 1.8923 | 0.0 | 0.30 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 6.7104 | 6.7104 | 6.7104 | 0.0 | 1.07 Other | | 0.7548 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272804 ave 272804 max 272804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272804 Ave neighs/atom = 34.1005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.225282299628, Press = -0.519875511275922 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 338.80747 -36696.5 0 -36346.189 121.5805 161022.6 61000 333.44852 -36694.702 0 -36349.932 283.01564 160994.99 Loop time of 606.524 on 1 procs for 1000 steps with 8000 atoms Performance: 0.142 ns/day, 168.479 hours/ns, 1.649 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 600.94 | 600.94 | 600.94 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48666 | 0.48666 | 0.48666 | 0.0 | 0.08 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 4.4516 | 4.4516 | 4.4516 | 0.0 | 0.73 Other | | 0.6483 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272778 ave 272778 max 272778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272778 Ave neighs/atom = 34.0973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.226285649399, Press = -0.811743293465965 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 333.44852 -36694.702 0 -36349.932 283.01564 160994.99 62000 334.15472 -36692.965 0 -36347.465 151.03364 161018.63 Loop time of 610.635 on 1 procs for 1000 steps with 8000 atoms Performance: 0.141 ns/day, 169.621 hours/ns, 1.638 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 605.25 | 605.25 | 605.25 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60597 | 0.60597 | 0.60597 | 0.0 | 0.10 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 4.2351 | 4.2351 | 4.2351 | 0.0 | 0.69 Other | | 0.5398 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272810 ave 272810 max 272810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272810 Ave neighs/atom = 34.1013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.231674947007, Press = -0.965292326614411 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 334.15472 -36692.965 0 -36347.465 151.03364 161018.63 63000 334.81805 -36686.504 0 -36340.318 -3.5573229 161050.55 Loop time of 583.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.148 ns/day, 161.986 hours/ns, 1.715 timesteps/s 51.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 577.69 | 577.69 | 577.69 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52282 | 0.52282 | 0.52282 | 0.0 | 0.09 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 3.9502 | 3.9502 | 3.9502 | 0.0 | 0.68 Other | | 0.9826 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272838 ave 272838 max 272838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272838 Ave neighs/atom = 34.1048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.255610055193, Press = -0.641118119531396 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 334.81805 -36686.504 0 -36340.318 -3.5573229 161050.55 64000 330.65638 -36691.901 0 -36350.018 -38.006693 161043.29 Loop time of 531.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.163 ns/day, 147.622 hours/ns, 1.882 timesteps/s 56.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 525.91 | 525.91 | 525.91 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30225 | 0.30225 | 0.30225 | 0.0 | 0.06 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 4.6605 | 4.6605 | 4.6605 | 0.0 | 0.88 Other | | 0.5635 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272862 ave 272862 max 272862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272862 Ave neighs/atom = 34.1078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.27192872485, Press = -0.526518089783355 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 330.65638 -36691.901 0 -36350.018 -38.006693 161043.29 65000 336.48119 -36695.509 0 -36347.603 -86.212138 161050.61 Loop time of 527.503 on 1 procs for 1000 steps with 8000 atoms Performance: 0.164 ns/day, 146.529 hours/ns, 1.896 timesteps/s 57.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 521.4 | 521.4 | 521.4 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70481 | 0.70481 | 0.70481 | 0.0 | 0.13 Output | 0.022927 | 0.022927 | 0.022927 | 0.0 | 0.00 Modify | 4.6408 | 4.6408 | 4.6408 | 0.0 | 0.88 Other | | 0.738 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272870 ave 272870 max 272870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272870 Ave neighs/atom = 34.1088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.285068327359, Press = -0.514644588907219 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 336.48119 -36695.509 0 -36347.603 -86.212138 161050.61 66000 337.37269 -36690.498 0 -36341.671 -210.85467 161079.58 Loop time of 481.296 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 133.693 hours/ns, 2.078 timesteps/s 62.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 476.62 | 476.62 | 476.62 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27373 | 0.27373 | 0.27373 | 0.0 | 0.06 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 3.5921 | 3.5921 | 3.5921 | 0.0 | 0.75 Other | | 0.8108 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272826 ave 272826 max 272826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272826 Ave neighs/atom = 34.1033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.27478551663, Press = -0.656310173229683 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 337.37269 -36690.498 0 -36341.671 -210.85467 161079.58 67000 327.23396 -36688.264 0 -36349.92 -581.83471 161125.98 Loop time of 469.179 on 1 procs for 1000 steps with 8000 atoms Performance: 0.184 ns/day, 130.328 hours/ns, 2.131 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 465.22 | 465.22 | 465.22 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51509 | 0.51509 | 0.51509 | 0.0 | 0.11 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 3.0004 | 3.0004 | 3.0004 | 0.0 | 0.64 Other | | 0.4433 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272816 ave 272816 max 272816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272816 Ave neighs/atom = 34.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.272206827074, Press = -0.941956332465321 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 327.23396 -36688.264 0 -36349.92 -581.83471 161125.98 68000 334.66119 -36687.56 0 -36341.537 -409.06956 161110.53 Loop time of 459.464 on 1 procs for 1000 steps with 8000 atoms Performance: 0.188 ns/day, 127.629 hours/ns, 2.176 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 | 455.25 | 455.25 | 455.25 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28184 | 0.28184 | 0.28184 | 0.0 | 0.06 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 3.5104 | 3.5104 | 3.5104 | 0.0 | 0.76 Other | | 0.4237 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272792 ave 272792 max 272792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272792 Ave neighs/atom = 34.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.274460173949, Press = -0.601892500825389 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 334.66119 -36687.56 0 -36341.537 -409.06956 161110.53 69000 329.62404 -36690.784 0 -36349.968 -320.39137 161086.35 Loop time of 541.881 on 1 procs for 1000 steps with 8000 atoms Performance: 0.159 ns/day, 150.522 hours/ns, 1.845 timesteps/s 55.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 536.96 | 536.96 | 536.96 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.412 | 0.412 | 0.412 | 0.0 | 0.08 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 3.7984 | 3.7984 | 3.7984 | 0.0 | 0.70 Other | | 0.7104 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272856 ave 272856 max 272856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272856 Ave neighs/atom = 34.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.296138588067, Press = -0.500876282833824 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 329.62404 -36690.784 0 -36349.968 -320.39137 161086.35 70000 335.3126 -36687.465 0 -36340.768 -364.7084 161103.12 Loop time of 534.833 on 1 procs for 1000 steps with 8000 atoms Performance: 0.162 ns/day, 148.565 hours/ns, 1.870 timesteps/s 56.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 529.79 | 529.79 | 529.79 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49377 | 0.49377 | 0.49377 | 0.0 | 0.09 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 3.6834 | 3.6834 | 3.6834 | 0.0 | 0.69 Other | | 0.8697 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272774 ave 272774 max 272774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272774 Ave neighs/atom = 34.0968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.294710531314, Press = -0.480843867689316 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 335.3126 -36687.465 0 -36340.768 -364.7084 161103.12 71000 332.26376 -36692.712 0 -36349.167 -496.68145 161111.12 Loop time of 494.468 on 1 procs for 1000 steps with 8000 atoms Performance: 0.175 ns/day, 137.352 hours/ns, 2.022 timesteps/s 60.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 489.73 | 489.73 | 489.73 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51744 | 0.51744 | 0.51744 | 0.0 | 0.10 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 3.627 | 3.627 | 3.627 | 0.0 | 0.73 Other | | 0.5899 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272798 ave 272798 max 272798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272798 Ave neighs/atom = 34.0998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.295893315685, Press = -0.497618432520235 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 332.26376 -36692.712 0 -36349.167 -496.68145 161111.12 72000 334.66415 -36691.678 0 -36345.652 -1231.957 161224.7 Loop time of 491.855 on 1 procs for 1000 steps with 8000 atoms Performance: 0.176 ns/day, 136.627 hours/ns, 2.033 timesteps/s 61.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.7 | 487.7 | 487.7 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35032 | 0.35032 | 0.35032 | 0.0 | 0.07 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 3.1374 | 3.1374 | 3.1374 | 0.0 | 0.64 Other | | 0.6661 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272792 ave 272792 max 272792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272792 Ave neighs/atom = 34.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.30340483702, Press = -0.759642393434999 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 334.66415 -36691.678 0 -36345.652 -1231.957 161224.7 73000 333.64735 -36695.632 0 -36350.656 -979.56026 161181.28 Loop time of 489.187 on 1 procs for 1000 steps with 8000 atoms Performance: 0.177 ns/day, 135.885 hours/ns, 2.044 timesteps/s 61.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 484.67 | 484.67 | 484.67 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52296 | 0.52296 | 0.52296 | 0.0 | 0.11 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 3.4689 | 3.4689 | 3.4689 | 0.0 | 0.71 Other | | 0.5248 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272756 ave 272756 max 272756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272756 Ave neighs/atom = 34.0945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.277030837418, Press = -0.514500706386185 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 333.64735 -36695.632 0 -36350.656 -979.56026 161181.28 74000 333.95835 -36692.075 0 -36346.778 -590.1505 161129.07 Loop time of 486.534 on 1 procs for 1000 steps with 8000 atoms Performance: 0.178 ns/day, 135.148 hours/ns, 2.055 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 | 482.09 | 482.09 | 482.09 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44095 | 0.44095 | 0.44095 | 0.0 | 0.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 3.6336 | 3.6336 | 3.6336 | 0.0 | 0.75 Other | | 0.3739 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272748 ave 272748 max 272748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272748 Ave neighs/atom = 34.0935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.279347118712, Press = -0.369955197586111 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 333.95835 -36692.075 0 -36346.778 -590.1505 161129.07 75000 334.47431 -36690.756 0 -36344.926 -603.56655 161131.68 Loop time of 467.371 on 1 procs for 1000 steps with 8000 atoms Performance: 0.185 ns/day, 129.825 hours/ns, 2.140 timesteps/s 64.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 461.21 | 461.21 | 461.21 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42838 | 0.42838 | 0.42838 | 0.0 | 0.09 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 5.233 | 5.233 | 5.233 | 0.0 | 1.12 Other | | 0.5039 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272804 ave 272804 max 272804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272804 Ave neighs/atom = 34.1005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.269472922779, Press = -0.308340804834964 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 334.47431 -36690.756 0 -36344.926 -603.56655 161131.68 76000 329.06517 -36695.739 0 -36355.502 -691.62296 161134.03 Loop time of 427.187 on 1 procs for 1000 steps with 8000 atoms Performance: 0.202 ns/day, 118.663 hours/ns, 2.341 timesteps/s 70.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 422.7 | 422.7 | 422.7 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41708 | 0.41708 | 0.41708 | 0.0 | 0.10 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 3.5298 | 3.5298 | 3.5298 | 0.0 | 0.83 Other | | 0.5357 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272838 ave 272838 max 272838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272838 Ave neighs/atom = 34.1048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.248235360537, Press = -0.299319991039545 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 329.06517 -36695.739 0 -36355.502 -691.62296 161134.03 77000 335.68829 -36691.071 0 -36343.985 -1243.7893 161230.86 Loop time of 409.14 on 1 procs for 1000 steps with 8000 atoms Performance: 0.211 ns/day, 113.650 hours/ns, 2.444 timesteps/s 73.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 405.2 | 405.2 | 405.2 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60946 | 0.60946 | 0.60946 | 0.0 | 0.15 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 2.7995 | 2.7995 | 2.7995 | 0.0 | 0.68 Other | | 0.5345 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272732 ave 272732 max 272732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272732 Ave neighs/atom = 34.0915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.231117167356, Press = -0.291073197038769 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 335.68829 -36691.071 0 -36343.985 -1243.7893 161230.86 78000 338.87696 -36687.502 0 -36337.119 -1489.1843 161275.46 Loop time of 463.534 on 1 procs for 1000 steps with 8000 atoms Performance: 0.186 ns/day, 128.759 hours/ns, 2.157 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 458.93 | 458.93 | 458.93 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44873 | 0.44873 | 0.44873 | 0.0 | 0.10 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 3.4965 | 3.4965 | 3.4965 | 0.0 | 0.75 Other | | 0.6608 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272688 ave 272688 max 272688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272688 Ave neighs/atom = 34.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.229314677157, Press = -0.214419963246212 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 338.87696 -36687.502 0 -36337.119 -1489.1843 161275.46 79000 333.42984 -36692.633 0 -36347.882 -555.21472 161122.87 Loop time of 561.671 on 1 procs for 1000 steps with 8000 atoms Performance: 0.154 ns/day, 156.020 hours/ns, 1.780 timesteps/s 53.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 556.44 | 556.44 | 556.44 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37044 | 0.37044 | 0.37044 | 0.0 | 0.07 Output | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.00 Modify | 3.9902 | 3.9902 | 3.9902 | 0.0 | 0.71 Other | | 0.8713 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272830 ave 272830 max 272830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272830 Ave neighs/atom = 34.1037 Neighbor list builds = 0 Dangerous builds = 0 161041.502519823 ALL DONE Total wall time: 15:43:35