LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.07329 4.07329 4.07329 Created orthogonal box = (0 0 0) to (40.7329 40.7329 40.7329) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -12016.754 0 -11865.222 2394.943 67582.824 1000 300.47 -11857.172 0 -11701.856 -845.94279 68379.118 Loop time of 1028.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.084 ns/day, 285.625 hours/ns, 0.973 timesteps/s 20.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1021.8 | 1021.8 | 1021.8 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7863 | 1.7863 | 1.7863 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 4.0892 | 4.0892 | 4.0892 | 0.0 | 0.40 Other | | 0.6122 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.19492e+06 ave 1.19492e+06 max 1.19492e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1194920 Ave neighs/atom = 298.73 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) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 300.47 -11857.172 0 -11701.856 -845.94279 68379.118 2000 294.93643 -11867.581 0 -11715.125 -76.868855 68287.607 Loop time of 1290.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.067 ns/day, 358.551 hours/ns, 0.775 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1282 | 1282 | 1282 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.6382 | 2.6382 | 2.6382 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 5.3092 | 5.3092 | 5.3092 | 0.0 | 0.41 Other | | 0.7909 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13486 ave 13486 max 13486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1839e+06 ave 1.1839e+06 max 1.1839e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1183905 Ave neighs/atom = 295.976 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) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 294.93643 -11867.581 0 -11715.125 -76.868855 68287.607 3000 296.22694 -11862.796 0 -11709.673 -255.93751 68316.579 Loop time of 1293.3 on 1 procs for 1000 steps with 4000 atoms Performance: 0.067 ns/day, 359.251 hours/ns, 0.773 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1284.4 | 1284.4 | 1284.4 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.4535 | 2.4535 | 2.4535 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 4.5538 | 4.5538 | 4.5538 | 0.0 | 0.35 Other | | 1.846 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13573 ave 13573 max 13573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18606e+06 ave 1.18606e+06 max 1.18606e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1186065 Ave neighs/atom = 296.516 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) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 296.22694 -11862.796 0 -11709.673 -255.93751 68316.579 4000 291.04904 -11859.876 0 -11709.429 -548.88952 68342.784 Loop time of 1288.09 on 1 procs for 1000 steps with 4000 atoms Performance: 0.067 ns/day, 357.804 hours/ns, 0.776 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1279.8 | 1279.8 | 1279.8 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.1756 | 2.1756 | 2.1756 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.9249 | 4.9249 | 4.9249 | 0.0 | 0.38 Other | | 1.173 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13538 ave 13538 max 13538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18495e+06 ave 1.18495e+06 max 1.18495e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1184950 Ave neighs/atom = 296.238 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) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 291.04904 -11859.876 0 -11709.429 -548.88952 68342.784 5000 288.41666 -11863.092 0 -11714.006 706.021 68247.256 Loop time of 1249.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.069 ns/day, 347.116 hours/ns, 0.800 timesteps/s 20.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1243.1 | 1243.1 | 1243.1 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1886 | 1.1886 | 1.1886 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 4.4327 | 4.4327 | 4.4327 | 0.0 | 0.35 Other | | 0.8973 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13523 ave 13523 max 13523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18479e+06 ave 1.18479e+06 max 1.18479e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1184792 Ave neighs/atom = 296.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 290.882742168002, Press = 649.403304377073 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 288.41666 -11863.092 0 -11714.006 706.021 68247.256 6000 295.38087 -11862.392 0 -11709.707 536.14169 68264.594 Loop time of 1190.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.073 ns/day, 330.585 hours/ns, 0.840 timesteps/s 21.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1181.2 | 1181.2 | 1181.2 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.4188 | 2.4188 | 2.4188 | 0.0 | 0.20 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 5.2226 | 5.2226 | 5.2226 | 0.0 | 0.44 Other | | 1.271 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13601 ave 13601 max 13601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18712e+06 ave 1.18712e+06 max 1.18712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1187117 Ave neighs/atom = 296.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.42641131341, Press = -2.51605869316527 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 295.38087 -11862.392 0 -11709.707 536.14169 68264.594 7000 293.08846 -11862.526 0 -11711.025 -1045.9212 68371.608 Loop time of 1193.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.072 ns/day, 331.549 hours/ns, 0.838 timesteps/s 21.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1186.5 | 1186.5 | 1186.5 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6038 | 1.6038 | 1.6038 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 4.7276 | 4.7276 | 4.7276 | 0.0 | 0.40 Other | | 0.7388 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13646 ave 13646 max 13646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18656e+06 ave 1.18656e+06 max 1.18656e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1186563 Ave neighs/atom = 296.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.957088569105, Press = 14.107606945828 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 293.08846 -11862.526 0 -11711.025 -1045.9212 68371.608 8000 291.88038 -11860.633 0 -11709.757 400.43971 68278.758 Loop time of 1166.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.074 ns/day, 324.129 hours/ns, 0.857 timesteps/s 22.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1158.5 | 1158.5 | 1158.5 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.6486 | 2.6486 | 2.6486 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 5.1503 | 5.1503 | 5.1503 | 0.0 | 0.44 Other | | 0.5758 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13538 ave 13538 max 13538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1842e+06 ave 1.1842e+06 max 1.1842e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1184202 Ave neighs/atom = 296.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.983766714244, Press = 16.880026170211 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 291.88038 -11860.633 0 -11709.757 400.43971 68278.758 9000 288.77544 -11863.909 0 -11714.638 -72.818773 68297.215 Loop time of 1143.36 on 1 procs for 1000 steps with 4000 atoms Performance: 0.076 ns/day, 317.600 hours/ns, 0.875 timesteps/s 22.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1135.2 | 1135.2 | 1135.2 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3022 | 1.3022 | 1.3022 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 5.5442 | 5.5442 | 5.5442 | 0.0 | 0.48 Other | | 1.268 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13544 ave 13544 max 13544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18553e+06 ave 1.18553e+06 max 1.18553e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1185531 Ave neighs/atom = 296.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910397769242, Press = 3.14781402667921 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 288.77544 -11863.909 0 -11714.638 -72.818773 68297.215 10000 300.77275 -11861.567 0 -11706.094 -457.62688 68337.936 Loop time of 1033.69 on 1 procs for 1000 steps with 4000 atoms Performance: 0.084 ns/day, 287.136 hours/ns, 0.967 timesteps/s 24.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1027 | 1027 | 1027 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8555 | 1.8555 | 1.8555 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 4.0996 | 4.0996 | 4.0996 | 0.0 | 0.40 Other | | 0.7775 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13539 ave 13539 max 13539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18546e+06 ave 1.18546e+06 max 1.18546e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1185464 Ave neighs/atom = 296.366 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885257044984, Press = 6.79506547732931 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 300.77275 -11861.567 0 -11706.094 -457.62688 68337.936 11000 290.22618 -11864.313 0 -11714.292 323.82628 68270.9 Loop time of 1003.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.086 ns/day, 278.647 hours/ns, 0.997 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 | 996.17 | 996.17 | 996.17 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7194 | 1.7194 | 1.7194 | 0.0 | 0.17 Output | 3.0041e-05| 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 3.2878 | 3.2878 | 3.2878 | 0.0 | 0.35 Other | | 0.702 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13686 ave 13686 max 13686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18953e+06 ave 1.18953e+06 max 1.18953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1189531 Ave neighs/atom = 297.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.260818821015, Press = 4.17436792682844 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 253.2461 -11884.411 0 -11753.505 836.11246 68141.342 12000 257.4107 -11885.346 0 -11752.288 519.71275 68161.82 Loop time of 972.947 on 1 procs for 1000 steps with 4000 atoms Performance: 0.089 ns/day, 270.263 hours/ns, 1.028 timesteps/s 25.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 966.99 | 966.99 | 966.99 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.006 | 1.006 | 1.006 | 0.0 | 0.10 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 4.1058 | 4.1058 | 4.1058 | 0.0 | 0.42 Other | | 0.8474 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13734 ave 13734 max 13734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18942e+06 ave 1.18942e+06 max 1.18942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1189419 Ave neighs/atom = 297.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.20075830464, Press = 4.77169481049487 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 257.4107 -11885.346 0 -11752.288 519.71275 68161.82 13000 258.11046 -11887.516 0 -11754.095 -24.159115 68190.005 Loop time of 936.884 on 1 procs for 1000 steps with 4000 atoms Performance: 0.092 ns/day, 260.246 hours/ns, 1.067 timesteps/s 26.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 930.46 | 930.46 | 930.46 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9081 | 1.9081 | 1.9081 | 0.0 | 0.20 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.5058 | 3.5058 | 3.5058 | 0.0 | 0.37 Other | | 1.006 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13749 ave 13749 max 13749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18931e+06 ave 1.18931e+06 max 1.18931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1189307 Ave neighs/atom = 297.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.082806841869, Press = 4.19818553849129 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 258.11046 -11887.516 0 -11754.095 -24.159115 68190.005 14000 255.6684 -11884.739 0 -11752.581 -284.06045 68215.161 Loop time of 888.926 on 1 procs for 1000 steps with 4000 atoms Performance: 0.097 ns/day, 246.924 hours/ns, 1.125 timesteps/s 28.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 882.47 | 882.47 | 882.47 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4387 | 1.4387 | 1.4387 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.2625 | 4.2625 | 4.2625 | 0.0 | 0.48 Other | | 0.7559 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13778 ave 13778 max 13778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18887e+06 ave 1.18887e+06 max 1.18887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1188866 Ave neighs/atom = 297.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.010730950138, Press = 4.21367515070267 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 255.6684 -11884.739 0 -11752.581 -284.06045 68215.161 15000 259.42914 -11882.94 0 -11748.838 -763.01977 68256.833 Loop time of 946.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.091 ns/day, 262.906 hours/ns, 1.057 timesteps/s 26.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 939.46 | 939.46 | 939.46 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.946 | 1.946 | 1.946 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.0659 | 4.0659 | 4.0659 | 0.0 | 0.43 Other | | 0.9833 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13701 ave 13701 max 13701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18838e+06 ave 1.18838e+06 max 1.18838e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1188377 Ave neighs/atom = 297.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.971462086016, Press = 3.34990196454213 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 259.42914 -11882.94 0 -11748.838 -763.01977 68256.833 16000 248.5455 -11883.455 0 -11754.979 -950.67383 68261.43 Loop time of 947.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.091 ns/day, 263.208 hours/ns, 1.055 timesteps/s 26.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 940.68 | 940.68 | 940.68 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3517 | 1.3517 | 1.3517 | 0.0 | 0.14 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 4.6738 | 4.6738 | 4.6738 | 0.0 | 0.49 Other | | 0.847 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13677 ave 13677 max 13677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18739e+06 ave 1.18739e+06 max 1.18739e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1187393 Ave neighs/atom = 296.848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.071705429068, Press = 1.53886764927846 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 248.5455 -11883.455 0 -11754.979 -950.67383 68261.43 17000 254.94488 -11884.753 0 -11752.969 -825.26873 68252.158 Loop time of 917.28 on 1 procs for 1000 steps with 4000 atoms Performance: 0.094 ns/day, 254.800 hours/ns, 1.090 timesteps/s 27.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 909.26 | 909.26 | 909.26 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.8235 | 2.8235 | 2.8235 | 0.0 | 0.31 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 3.6815 | 3.6815 | 3.6815 | 0.0 | 0.40 Other | | 1.52 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13660 ave 13660 max 13660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18683e+06 ave 1.18683e+06 max 1.18683e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1186829 Ave neighs/atom = 296.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.177190722646, Press = 0.462201536430051 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 254.94488 -11884.753 0 -11752.969 -825.26873 68252.158 18000 254.4288 -11887.091 0 -11755.574 -317.82454 68208.747 Loop time of 925.781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.093 ns/day, 257.161 hours/ns, 1.080 timesteps/s 27.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 918.84 | 918.84 | 918.84 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5861 | 1.5861 | 1.5861 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 4.1576 | 4.1576 | 4.1576 | 0.0 | 0.45 Other | | 1.195 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13638 ave 13638 max 13638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18699e+06 ave 1.18699e+06 max 1.18699e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1186992 Ave neighs/atom = 296.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.054206169721, Press = -1.46110950865453 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 254.4288 -11887.091 0 -11755.574 -317.82454 68208.747 19000 253.20601 -11880.506 0 -11749.621 1475.3578 68113.153 Loop time of 989.07 on 1 procs for 1000 steps with 4000 atoms Performance: 0.087 ns/day, 274.742 hours/ns, 1.011 timesteps/s 25.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 982.5 | 982.5 | 982.5 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3273 | 1.3273 | 1.3273 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.9281 | 3.9281 | 3.9281 | 0.0 | 0.40 Other | | 1.311 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13656 ave 13656 max 13656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18846e+06 ave 1.18846e+06 max 1.18846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1188463 Ave neighs/atom = 297.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.079460481073, Press = -0.724976167720018 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 253.20601 -11880.506 0 -11749.621 1475.3578 68113.153 20000 251.34122 -11884.265 0 -11754.344 718.12392 68149.294 Loop time of 979.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.088 ns/day, 271.972 hours/ns, 1.021 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 | 971.7 | 971.7 | 971.7 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0917 | 2.0917 | 2.0917 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 4.5324 | 4.5324 | 4.5324 | 0.0 | 0.46 Other | | 0.7757 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13708 ave 13708 max 13708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18973e+06 ave 1.18973e+06 max 1.18973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1189732 Ave neighs/atom = 297.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.092785108136, Press = 1.14375673115513 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 251.34122 -11884.265 0 -11754.344 718.12392 68149.294 21000 257.46422 -11882.283 0 -11749.197 602.63156 68167.915 Loop time of 1079.09 on 1 procs for 1000 steps with 4000 atoms Performance: 0.080 ns/day, 299.747 hours/ns, 0.927 timesteps/s 23.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1071.2 | 1071.2 | 1071.2 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.4114 | 2.4114 | 2.4114 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 4.506 | 4.506 | 4.506 | 0.0 | 0.42 Other | | 0.9264 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13719 ave 13719 max 13719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18923e+06 ave 1.18923e+06 max 1.18923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1189233 Ave neighs/atom = 297.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147198250188, Press = 1.89664655270234 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 257.46422 -11882.283 0 -11749.197 602.63156 68167.915 22000 252.00334 -11886.735 0 -11756.472 187.10259 68174.517 Loop time of 1071.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.081 ns/day, 297.543 hours/ns, 0.934 timesteps/s 23.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1063.2 | 1063.2 | 1063.2 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.8347 | 2.8347 | 2.8347 | 0.0 | 0.26 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 4.2717 | 4.2717 | 4.2717 | 0.0 | 0.40 Other | | 0.8802 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13745 ave 13745 max 13745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18868e+06 ave 1.18868e+06 max 1.18868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1188683 Ave neighs/atom = 297.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.113389548197, Press = 2.11010201861288 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 252.00334 -11886.735 0 -11756.472 187.10259 68174.517 23000 256.79067 -11884.714 0 -11751.976 -554.0964 68235.299 Loop time of 1072.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.081 ns/day, 297.892 hours/ns, 0.932 timesteps/s 23.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1064.6 | 1064.6 | 1064.6 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8339 | 1.8339 | 1.8339 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.0158 | 5.0158 | 5.0158 | 0.0 | 0.47 Other | | 0.9374 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13689 ave 13689 max 13689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18893e+06 ave 1.18893e+06 max 1.18893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1188934 Ave neighs/atom = 297.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.068020968492, Press = 2.6297877800148 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 256.79067 -11884.714 0 -11751.976 -554.0964 68235.299 24000 248.15102 -11884.117 0 -11755.845 -1613.038 68303.864 Loop time of 1065.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.081 ns/day, 296.051 hours/ns, 0.938 timesteps/s 23.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1058.3 | 1058.3 | 1058.3 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.2491 | 2.2491 | 2.2491 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 4.6338 | 4.6338 | 4.6338 | 0.0 | 0.43 Other | | 0.6123 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13672 ave 13672 max 13672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18795e+06 ave 1.18795e+06 max 1.18795e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1187947 Ave neighs/atom = 296.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.007999902979, Press = 2.17235140677386 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 248.15102 -11884.117 0 -11755.845 -1613.038 68303.864 25000 254.88031 -11886.295 0 -11754.545 -904.8521 68252.058 Loop time of 1071.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.081 ns/day, 297.662 hours/ns, 0.933 timesteps/s 23.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1063.5 | 1063.5 | 1063.5 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9395 | 1.9395 | 1.9395 | 0.0 | 0.18 Output | 0.093828 | 0.093828 | 0.093828 | 0.0 | 0.01 Modify | 4.8487 | 4.8487 | 4.8487 | 0.0 | 0.45 Other | | 1.211 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13648 ave 13648 max 13648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18681e+06 ave 1.18681e+06 max 1.18681e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1186807 Ave neighs/atom = 296.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.032440233011, Press = 0.601986073043277 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 254.88031 -11886.295 0 -11754.545 -904.8521 68252.058 26000 254.26342 -11884.67 0 -11753.238 -581.02465 68234.893 Loop time of 1102.04 on 1 procs for 1000 steps with 4000 atoms Performance: 0.078 ns/day, 306.123 hours/ns, 0.907 timesteps/s 22.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1057.3 | 1057.3 | 1057.3 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9479 | 1.9479 | 1.9479 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 28.812 | 28.812 | 28.812 | 0.0 | 2.61 Other | | 13.98 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13690 ave 13690 max 13690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18756e+06 ave 1.18756e+06 max 1.18756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1187564 Ave neighs/atom = 296.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.028257359239, Press = 0.826395024717301 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 254.26342 -11884.67 0 -11753.238 -581.02465 68234.893 27000 256.13514 -11884.332 0 -11751.933 -202.38049 68212.68 Loop time of 1163.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.074 ns/day, 323.095 hours/ns, 0.860 timesteps/s 21.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1116 | 1116 | 1116 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.2039 | 7.2039 | 7.2039 | 0.0 | 0.62 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 36.954 | 36.954 | 36.954 | 0.0 | 3.18 Other | | 2.961 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13686 ave 13686 max 13686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18787e+06 ave 1.18787e+06 max 1.18787e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1187868 Ave neighs/atom = 296.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.051312262301, Press = 0.685890732742952 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 256.13514 -11884.332 0 -11751.933 -202.38049 68212.68 28000 256.04348 -11885.054 0 -11752.702 -289.23111 68214.483 Loop time of 996.713 on 1 procs for 1000 steps with 4000 atoms Performance: 0.087 ns/day, 276.865 hours/ns, 1.003 timesteps/s 25.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 989.96 | 989.96 | 989.96 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.2845 | 2.2845 | 2.2845 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.7013 | 3.7013 | 3.7013 | 0.0 | 0.37 Other | | 0.7655 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13706 ave 13706 max 13706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18847e+06 ave 1.18847e+06 max 1.18847e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1188468 Ave neighs/atom = 297.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.035953334557, Press = 1.06703202828774 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 256.04348 -11885.054 0 -11752.702 -289.23111 68214.483 29000 252.75611 -11886.465 0 -11755.812 -699.9504 68235.382 Loop time of 950.526 on 1 procs for 1000 steps with 4000 atoms Performance: 0.091 ns/day, 264.035 hours/ns, 1.052 timesteps/s 26.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 928 | 928 | 928 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.8856 | 6.8856 | 6.8856 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 13.853 | 13.853 | 13.853 | 0.0 | 1.46 Other | | 1.792 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13732 ave 13732 max 13732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18826e+06 ave 1.18826e+06 max 1.18826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1188256 Ave neighs/atom = 297.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.966431064846, Press = 0.610614615351585 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 252.75611 -11886.465 0 -11755.812 -699.9504 68235.382 30000 253.59283 -11880.572 0 -11749.487 -712.13163 68259.116 Loop time of 845.658 on 1 procs for 1000 steps with 4000 atoms Performance: 0.102 ns/day, 234.905 hours/ns, 1.183 timesteps/s 29.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 835.68 | 835.68 | 835.68 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.4934 | 2.4934 | 2.4934 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 5.0834 | 5.0834 | 5.0834 | 0.0 | 0.60 Other | | 2.396 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min HisHistogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13718 ave 13718 max 13718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18665e+06 ave 1.18665e+06 max 1.18665e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1186653 Ave neighs/atom = 296.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.000500222797, Press = 0.950284501558619 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 278.09603 -11873.225 0 -11729.474 -185.70919 68263.354 31000 273.55719 -11874.191 0 -11732.786 872.91952 68187.264 Loop time of 794.527 on 1 procs for 1000 steps with 4000 atoms Performance: 0.109 ns/day, 220.702 hours/ns, 1.259 timesteps/s 30.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 787.46 | 787.46 | 787.46 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.75 | 1.75 | 1.75 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 5.145 | 5.145 | 5.145 | 0.0 | 0.65 Other | | 0.1756 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13629 ave 13629 max 13629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18645e+06 ave 1.18645e+06 max 1.18645e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1186453 Ave neighs/atom = 296.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.995527330899, Press = 0.970389425500017 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 273.55719 -11874.191 0 -11732.786 872.91952 68187.264 32000 268.73123 -11875.388 0 -11736.478 1142.2142 68161.378 Loop time of 751.006 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 208.613 hours/ns, 1.332 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 | 744.45 | 744.45 | 744.45 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9536 | 1.9536 | 1.9536 | 0.0 | 0.26 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 3.8146 | 3.8146 | 3.8146 | 0.0 | 0.51 Other | | 0.7886 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13635 ave 13635 max 13635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18805e+06 ave 1.18805e+06 max 1.18805e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1188051 Ave neighs/atom = 297.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.99892868071, Press = 0.409202778260553 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 268.73123 -11875.388 0 -11736.478 1142.2142 68161.378 33000 272.76936 -11874.356 0 -11733.358 1012.8489 68176.537 Loop time of 709.444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 197.068 hours/ns, 1.410 timesteps/s 34.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 704.39 ------ Pair | 705.68 | 705.68 | 705.68 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0676 | 1.0676 | 1.0676 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 2.5486 | 2.5486 | 2.5486 | 0.0 | 0.36 Other | | 0.9339 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13514 ave 13514 max 13514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18538e+06 ave 1.18538e+06 max 1.18538e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1185379 Ave neighs/atom = 296.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.747962723466, Press = 0.465696144318562 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 312.98761 -11851.904 0 -11690.117 -1387.5871 68444.887 34000 313.881 -11850.718 0 -11688.469 969.31432 68289.864 Loop time of 715.461 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 198.739 hours/ns, 1.398 timesteps/s 34.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 707.28 | 707.28 | 707.28 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.6473 | 2.6473 | 2.6473 | 0.0 | 0.37 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 4.8922 | 4.8922 | 4.8922 | 0.0 | 0.68 Other | | 0.6457 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13508 ave 13508 max 13508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18281e+06 ave 1.18281e+06 max 1.18281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1182810 Ave neighs/atom = 295.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.838681121989, Press = -0.812796001112102 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 313.881 -11850.718 0 -11688.469 969.31432 68289.864 35000 312.08248 -11851.832 0 -11690.513 -433.32889 68379.261 Loop time of 701.266 on 1 procs for 1000 steps with 4000 atoms Performance: 0.123 ns/day, 194.796 hours/ns, 1.426 timesteps/s 34.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 691.9 | 691.9 | 691.9 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.5939 | 4.5939 | 4.5939 | 0.0 | 0.66 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 3.3934 | 3.3934 | 3.3934 | 0.0 | 0.48 Other | | 1.376 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13633 ave 13633 max 13633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18602e+06 ave 1.18602e+06 max 1.18602e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1186025 Ave neighs/atom = 296.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.852507786808, Press = -0.0923349726074696 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 312.08248 -11851.832 0 -11690.513 -433.32889 68379.261 36000 319.62331 -11848.658 0 -11683.441 270.6704 68346.525 Loop time of 681.306 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 189.252 hours/ns, 1.468 timesteps/s 35.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 675.26 | 675.26 | 675.26 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3908 | 1.3908 | 1.3908 | 0.0 | 0.20 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 3.7697 | 3.7697 | 3.7697 | 0.0 | 0.55 Other | | 0.8853 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13593 ave 13593 max 13593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18434e+06 ave 1.18434e+06 max 1.18434e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1184335 Ave neighs/atom = 296.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.945890453504, Press = -0.684759754055182 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 319.62331 -11848.658 0 -11683.441 270.6704 68346.525 37000 316.1549 -11851.759 0 -11688.335 -571.28105 68390.299 Loop time of 637.662 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.128 hours/ns, 1.568 timesteps/s 38.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 629.94 | 629.94 | 629.94 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79534 | 0.79534 | 0.79534 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.4347 | 4.4347 | 4.4347 | 0.0 | 0.70 Other | | 2.492 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13584 ave 13584 max 13584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18415e+06 ave 1.18415e+06 max 1.18415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1184146 Ave neighs/atom = 296.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.946259767448, Press = -0.118072716346762 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 316.1549 -11851.759 0 -11688.335 -571.28105 68390.299 38000 316.08238 -11856.334 0 -11692.947 1014.897 68265.994 Loop time of 574.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 159.508 hours/ns, 1.741 timesteps/s 43.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 569.46 | 569.46 | 569.46 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2377 | 1.2377 | 1.2377 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.8829 | 2.8829 | 2.8829 | 0.0 | 0.50 Other | | 0.6441 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13474 ave 13474 max 13474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1834e+06 ave 1.1834e+06 max 1.1834e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1183398 Ave neighs/atom = 295.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.943280441881, Press = -0.976444163742832 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 316.08238 -11856.334 0 -11692.947 1014.897 68265.994 39000 319.77144 -11850.575 0 -11685.281 -1185.7617 68438.317 Loop time of 679.48 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 188.745 hours/ns, 1.472 timesteps/s 36.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 673.11 | 673.11 | 673.11 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6089 | 1.6089 | 1.6089 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 2.7771 | 2.7771 | 2.7771 | 0.0 | 0.41 Other | | 1.984 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13512 ave 13512 max 13512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18556e+06 ave 1.18556e+06 max 1.18556e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1185560 Ave neighs/atom = 296.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.984367386698, Press = 0.619839573818026 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 319.77144 -11850.575 0 -11685.281 -1185.7617 68438.317 40000 311.80127 -11850.621 0 -11689.448 751.76368 68302.445 Loop time of 676.151 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.820 hours/ns, 1.479 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 | 671.33 | 671.33 | 671.33 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0291 | 1.0291 | 1.0291 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.117 | 3.117 | 3.117 | 0.0 | 0.46 Other | | 0.67 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13453 ave 13453 max 13453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18291e+06 ave 1.18291e+06 max 1.18291e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1182912 Ave neighs/atom = 295.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.961173129367, Press = -0.723075842562114 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 311.80127 -11850.621 0 -11689.448 751.76368 68302.445 41000 313.59365 -11853.075 0 -11690.974 -486.9476 68377.706 Loop time of 650.799 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.778 hours/ns, 1.537 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 | 644.28 | 644.28 | 644.28 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5248 | 1.5248 | 1.5248 | 0.0 | 0.23 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 4.3152 | 4.3152 | 4.3152 | 0.0 | 0.66 Other | | 0.6807 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13614 ave 13614 max 13614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18516e+06 ave 1.18516e+06 max 1.18516e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1185164 Ave neighs/atom = 296.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.939350688298, Press = 0.154348809699435 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 313.59365 -11853.075 0 -11690.974 -486.9476 68377.706 42000 312.66419 -11849.51 0 -11687.89 386.60864 68331.536 Loop time of 650.453 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.681 hours/ns, 1.537 timesteps/s 37.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 644.12 | 644.12 | 644.12 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74148 | 0.74148 | 0.74148 | 0.0 | 0.11 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 4.0268 | 4.0268 | 4.0268 | 0.0 | 0.62 Other | | 1.569 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13566 ave 13566 max 13566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18423e+06 ave 1.18423e+06 max 1.18423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1184229 Ave neighs/atom = 296.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919339346279, Press = -0.576292758955333 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 312.66419 -11849.51 0 -11687.89 386.60864 68331.536 43000 304.20251 -11852.712 0 -11695.466 81.175628 68336.389 Loop time of 738.045 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 205.013 hours/ns, 1.355 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 732.99 | 732.99 | 732.99 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4168 | 1.4168 | 1.4168 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 2.7726 | 2.7726 | 2.7726 | 0.0 | 0.38 Other | | 0.862 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13574 ave 13574 max 13574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18512e+06 ave 1.18512e+06 max 1.18512e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1185117 Ave neighs/atom = 296.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895034199466, Press = -0.136689103058342 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 304.20251 -11852.712 0 -11695.466 81.175628 68336.389 44000 311.87388 -11850.874 0 -11689.663 -94.969274 68360.438 Loop time of 742.191 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 206.164 hours/ns, 1.347 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 728.32 | 728.32 | 728.32 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.9248 | 3.9248 | 3.9248 | 0.0 | 0.53 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 9.4169 | 9.4169 | 9.4169 | 0.0 | 1.27 Other | | 0.529 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13524 ave 13524 max 13524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18499e+06 ave 1.18499e+06 max 1.18499e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1184988 Ave neighs/atom = 296.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.92037063173, Press = -0.411681511996444 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 311.87388 -11850.874 0 -11689.663 -94.969274 68360.438 45000 318.836 -11851.793 0 -11686.983 -1.2235639 68354.956 Loop time of 683.123 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 189.756 hours/ns, 1.464 timesteps/s 36.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 677.46 | 677.46 | 677.46 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.243 | 1.243 | 1.243 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.5195 | 3.5195 | 3.5195 | 0.0 | 0.52 Other | | 0.8969 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13477 ave 13477 max 13477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18402e+06 ave 1.18402e+06 max 1.18402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1184016 Ave neighs/atom = 296.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.948778500826, Press = -0.496483346078739 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 318.836 -11851.793 0 -11686.983 -1.2235639 68354.956 46000 307.93502 -11852.742 0 -11693.566 -338.58188 68366.84 Loop time of 838.405 on 1 procs for 1000 steps with 4000 atoms Performance: 0.103 ns/day, 232.890 hours/ns, 1.193 timesteps/s 29.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 824.16 | 824.16 | 824.16 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.5597 | 2.5597 | 2.5597 | 0.0 | 0.31 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 10.728 | 10.728 | 10.728 | 0.0 | 1.28 Other | | 0.9602 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13515 ave 13515 max 13515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1843e+06 ave 1.1843e+06 max 1.1843e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1184305 Ave neighs/atom = 296.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.94786231913, Press = 0.175816947916538 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 307.93502 -11852.742 0 -11693.566 -338.58188 68366.84 47000 313.50603 -11852.859 0 -11690.805 -127.88162 68355.055 Loop time of 895.311 on 1 procs for 1000 steps with 4000 atoms Performance: 0.097 ns/day, 248.697 hours/ns, 1.117 timesteps/s 27.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 841.53 | 841.53 | 841.53 | 0.0 | 93.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 12.35 | 12.35 | 12.35 | 0.0 | 1.38 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 36.79 | 36.79 | 36.79 | 0.0 | 4.11 Other | | 4.646 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13534 ave 13534 max 13534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18386e+06 ave 1.18386e+06 max 1.18386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1183855 Ave neighs/atom = 295.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.963681038304, Press = -1.35900029244885 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 313.50603 -11852.859 0 -11690.805 -127.88162 68355.055 48000 317.47069 -11850.156 0 -11686.052 387.98585 68333.129 Loop time of 749.573 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 208.215 hours/ns, 1.334 timesteps/s 32.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 740.05 | 740.05 | 740.05 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3684 | 1.3684 | 1.3684 | 0.0 | 0.18 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 4.7279 | 4.7279 | 4.7279 | 0.0 | 0.63 Other | | 3.431 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13591 ave 13591 max 13591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18455e+06 ave 1.18455e+06 max 1.18455e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1184551 Ave neighs/atom = 296.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.957505018808, Press = 0.691758393410929 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 317.47069 -11850.156 0 -11686.052 387.98585 68333.129 49000 317.88152 -11855.323 0 -11691.007 -361.2851 68362.888 Loop time of 768.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.112 ns/day, 213.550 hours/ns, 1.301 timesteps/s 31.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 740.35 | 740.35 | 740.35 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.4459 | 3.4459 | 3.4459 | 0.0 | 0.45 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 23.556 | 23.556 | 23.556 | 0.0 | 3.06 Other | | 1.426 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13626 ave 13626 max 13626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18523e+06 ave 1.18523e+06 max 1.18523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1185231 Ave neighs/atom = 296.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.970684095084, Press = -0.830927457889272 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 317.88152 -11855.323 0 -11691.007 -361.2851 68362.888 50000 311.18428 -11848.214 0 -11687.359 478.50638 68330.395 Loop time of 708.094 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 196.693 hours/ns, 1.412 timesteps/s 34.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 702.68 | 702.68 | 702.68 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6056 | 1.6056 | 1.6056 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 3.4555 | 3.4555 | 3.4555 | 0.0 | 0.49 Other | | 0.3559 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13550 ave 13550 max 13550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18449e+06 ave 1.18449e+06 max 1.18449e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1184487 Ave neighs/atom = 296.122 Neighbor list builds = 0 Dangerous builds = 0 68350.4839154535 ALL DONE Total wall time: 12:35:59