LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.14348 5.14348 5.14348 Created orthogonal box = (0 0 0) to (51.4348 51.4348 51.4348) 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 = 15.3278 ghost atom cutoff = 15.3278 binsize = 7.6639, 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) = 7.844 | 7.844 | 7.844 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -4342.2373 0 -4190.7048 1189.478 136072.52 1000 297.90359 -4168.7085 0 -4014.7188 355.15172 140068.12 Loop time of 31.3483 on 1 procs for 1000 steps with 4000 atoms Performance: 2.756 ns/day, 8.708 hours/ns, 31.900 timesteps/s 44.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.772 | 30.772 | 30.772 | 0.0 | 98.16 Neigh | 0.087892 | 0.087892 | 0.087892 | 0.0 | 0.28 Comm | 0.1467 | 0.1467 | 0.1467 | 0.0 | 0.47 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.27056 | 0.27056 | 0.27056 | 0.0 | 0.86 Other | | 0.07153 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1107e+06 ave 1.1107e+06 max 1.1107e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1110705 Ave neighs/atom = 277.676 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 297.90359 -4168.7085 0 -4014.7188 355.15172 140068.12 2000 299.07289 -4186.2179 0 -4031.6238 -313.9788 139925.57 Loop time of 36.0973 on 1 procs for 1000 steps with 4000 atoms Performance: 2.394 ns/day, 10.027 hours/ns, 27.703 timesteps/s 37.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.562 | 35.562 | 35.562 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074022 | 0.074022 | 0.074022 | 0.0 | 0.21 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.40426 | 0.40426 | 0.40426 | 0.0 | 1.12 Other | | 0.05739 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10948 ave 10948 max 10948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.10505e+06 ave 1.10505e+06 max 1.10505e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1105049 Ave neighs/atom = 276.262 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) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 299.07289 -4186.2179 0 -4031.6238 -313.9788 139925.57 3000 289.27527 -4181.2449 0 -4031.7152 -461.36389 140071.44 Loop time of 30.9818 on 1 procs for 1000 steps with 4000 atoms Performance: 2.789 ns/day, 8.606 hours/ns, 32.277 timesteps/s 42.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.485 | 30.485 | 30.485 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11239 | 0.11239 | 0.11239 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.32628 | 0.32628 | 0.32628 | 0.0 | 1.05 Other | | 0.05788 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10910 ave 10910 max 10910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.10739e+06 ave 1.10739e+06 max 1.10739e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1107386 Ave neighs/atom = 276.846 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) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 289.27527 -4181.2449 0 -4031.7152 -461.36389 140071.44 4000 295.18847 -4183.4489 0 -4030.8626 -164.96387 139927.55 Loop time of 31.2046 on 1 procs for 1000 steps with 4000 atoms Performance: 2.769 ns/day, 8.668 hours/ns, 32.047 timesteps/s 43.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.703 | 30.703 | 30.703 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12675 | 0.12675 | 0.12675 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.33087 | 0.33087 | 0.33087 | 0.0 | 1.06 Other | | 0.04377 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10936 ave 10936 max 10936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.10533e+06 ave 1.10533e+06 max 1.10533e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1105329 Ave neighs/atom = 276.332 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) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 295.18847 -4183.4489 0 -4030.8626 -164.96387 139927.55 5000 302.84408 -4184.6317 0 -4028.0882 -254.03026 139945.42 Loop time of 32.8228 on 1 procs for 1000 steps with 4000 atoms Performance: 2.632 ns/day, 9.117 hours/ns, 30.467 timesteps/s 40.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.311 | 32.311 | 32.311 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14308 | 0.14308 | 0.14308 | 0.0 | 0.44 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.32572 | 0.32572 | 0.32572 | 0.0 | 0.99 Other | | 0.04278 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10918 ave 10918 max 10918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.10666e+06 ave 1.10666e+06 max 1.10666e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1106656 Ave neighs/atom = 276.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.35063163706, Press = -124.208724689372 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 505000 283.30865 -4196.6428 0 -4050.1974 -25.811537 139566.77 6000 271.2771 -4195.7308 0 -4055.5046 25.481411 139549.31 Loop time of 35.2128 on 1 procs for 1000 steps with 4000 atoms Performance: 2.454 ns/day, 9.781 hours/ns, 28.399 timesteps/s 38.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.728 | 34.728 | 34.728 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11797 | 0.11797 | 0.11797 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.31289 | 0.31289 | 0.31289 | 0.0 | 0.89 Other | | 0.05407 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10921 ave 10921 max 10921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11022e+06 ave 1.11022e+06 max 1.11022e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1110225 Ave neighs/atom = 277.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.331736255983, Press = -10.3671079987932 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 271.2771 -4195.7308 0 -4055.5046 25.481411 139549.31 7000 275.71895 -4192.6812 0 -4050.159 -244.19214 139724.23 Loop time of 34.5544 on 1 procs for 1000 steps with 4000 atoms Performance: 2.500 ns/day, 9.598 hours/ns, 28.940 timesteps/s 39.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.106 | 34.106 | 34.106 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091467 | 0.091467 | 0.091467 | 0.0 | 0.26 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.33688 | 0.33688 | 0.33688 | 0.0 | 0.97 Other | | 0.02045 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10926 ave 10926 max 10926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11019e+06 ave 1.11019e+06 max 1.11019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1110192 Ave neighs/atom = 277.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.329590538304, Press = -0.689645149271195 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 275.71895 -4192.6812 0 -4050.159 -244.19214 139724.23 8000 267.12183 -4193.4757 0 -4055.3974 93.065342 139571 Loop time of 31.1758 on 1 procs for 1000 steps with 4000 atoms Performance: 2.771 ns/day, 8.660 hours/ns, 32.076 timesteps/s 41.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.662 | 30.662 | 30.662 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12393 | 0.12393 | 0.12393 | 0.0 | 0.40 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.30303 | 0.30303 | 0.30303 | 0.0 | 0.97 Other | | 0.0872 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10915 ave 10915 max 10915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.10966e+06 ave 1.10966e+06 max 1.10966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1109661 Ave neighs/atom = 277.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192414226654, Press = -0.515084915566297 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 267.12183 -4193.4757 0 -4055.3974 93.065342 139571 9000 269.19164 -4189.9366 0 -4050.7884 90.403362 139651.91 Loop time of 27.2791 on 1 procs for 1000 steps with 4000 atoms Performance: 3.167 ns/day, 7.578 hours/ns, 36.658 timesteps/s 47.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.825 | 26.825 | 26.825 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065984 | 0.065984 | 0.065984 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.33463 | 0.33463 | 0.33463 | 0.0 | 1.23 Other | | 0.05392 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10941 ave 10941 max 10941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.10993e+06 ave 1.10993e+06 max 1.10993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1109932 Ave neighs/atom = 277.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.360894318301, Press = -1.90517077972485 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 269.19164 -4189.9366 0 -4050.7884 90.403362 139651.91 10000 281.01086 -4189.5499 0 -4044.2922 356.68791 139583.04 Loop time of 30.9978 on 1 procs for 1000 steps with 4000 atoms Performance: 2.787 ns/day, 8.611 hours/ns, 32.260 timesteps/s 41.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.53 | 30.53 | 30.53 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13971 | 0.13971 | 0.13971 | 0.0 | 0.45 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.29292 | 0.29292 | 0.29292 | 0.0 | 0.94 Other | | 0.03549 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10933 ave 10933 max 10933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.10909e+06 ave 1.10909e+06 max 1.10909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1109089 Ave neighs/atom = 277.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.631239814669, Press = -0.0313287642084975 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 281.01086 -4189.5499 0 -4044.2922 356.68791 139583.04 11000 273.76121 -4194.3425 0 -4052.8322 285.12359 139491.02 Loop time of 31.8054 on 1 procs for 1000 steps with 4000 atoms Performance: 2.717 ns/day, 8.835 hours/ns, 31.441 timesteps/s 43.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.286 | 31.286 | 31.286 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19861 | 0.19861 | 0.19861 | 0.0 | 0.62 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.27248 | 0.27248 | 0.27248 | 0.0 | 0.86 Other | | 0.04808 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10938 ave 10938 max 10938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.10999e+06 ave 1.10999e+06 max 1.10999e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1109987 Ave neighs/atom = 277.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.749869491312, Press = 1.20065070412512 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 273.76121 -4194.3425 0 -4052.8322 285.12359 139491.02 12000 273.30571 -4193.2443 0 -4051.9695 -120.89087 139664.06 Loop time of 26.8963 on 1 procs for 1000 steps with 4000 atoms Performance: 3.212 ns/day, 7.471 hours/ns, 37.180 timesteps/s 50.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.49 | 26.49 | 26.49 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10995 | 0.10995 | 0.10995 | 0.0 | 0.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.25242 | 0.25242 | 0.25242 | 0.0 | 0.94 Other | | 0.04358 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10955 ave 10955 max 10955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11104e+06 ave 1.11104e+06 max 1.11104e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1111036 Ave neighs/atom = 277.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.440729300541, Press = 0.429771722332095 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 273.30571 -4193.2443 0 -4051.9695 -120.89087 139664.06 13000 273.60485 -4198.3663 0 -4056.9369 -384.09478 139639.64 Loop time of 22.4203 on 1 procs for 1000 steps with 4000 atoms Performance: 3.854 ns/day, 6.228 hours/ns, 44.602 timesteps/s 58.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.044 | 22.044 | 22.044 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12697 | 0.12697 | 0.12697 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19972 | 0.19972 | 0.19972 | 0.0 | 0.89 Other | | 0.04945 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10927 ave 10927 max 10927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.10928e+06 ave 1.10928e+06 max 1.10928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1109283 Ave neighs/atom = 277.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.274107606951, Press = -3.47552932855517 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 273.60485 -4198.3663 0 -4056.9369 -384.09478 139639.64 14000 274.37916 -4191.5052 0 -4049.6755 684.82886 139413.24 Loop time of 23.0256 on 1 procs for 1000 steps with 4000 atoms Performance: 3.752 ns/day, 6.396 hours/ns, 43.430 timesteps/s 55.8% Casks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.802 | 23.802 | 23.802 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14254 | 0.14254 | 0.14254 | 0.0 | 0.59 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19673 | 0.19673 | 0.19673 | 0.0 | 0.81 Other | | 0.0393 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10925 ave 10925 max 10925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.10175e+06 ave 1.10175e+06 max 1.10175e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1101749 Ave neighs/atom = 275.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.399856249949, Press = -1.19356185232063 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 334.54934 -4155.5174 0 -3982.5851 11.410233 140545.59 15000 333.26451 -4156.6453 0 -3984.3771 -586.04499 140740.97 Loop time of 26.1166 on 1 procs for 1000 steps with 4000 atoms Performance: 3.308 ns/day, 7.255 hours/ns, 38.290 timesteps/s 51.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.686 | 25.686 | 25.686 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12312 | 0.12312 | 0.12312 | 0.0 | 0.47 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22777 | 0.22777 | 0.22777 | 0.0 | 0.87 Other | | 0.07989 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10910 ave 10910 max 10910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.09975e+06 ave 1.09975e+06 max 1.09975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1099748 Ave neighs/atom = 274.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.386910593931, Press = 1.70171359056641 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 333.26451 -4156.6453 0 -3984.3771 -586.04499 140740.97 16000 332.65029 -4160.042 0 -3988.0913 165.30602 140381.87 Loop time of 23.5617 on 1 procs for 1000 steps with 4000 atoms Performance: 3.667 ns/day, 6.545 hours/ns, 42.442 timesteps/s 56.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.233 | 23.233 | 23.233 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081886 | 0.081886 | 0.081886 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.22431 | 0.22431 | 0.22431 | 0.0 | 0.95 Other | | 0.02202 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10937 ave 10937 max 10937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.09883e+06 ave 1.09883e+06 max 1.09883e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1098829 Ave neighs/atom = 274.707 Neighbor list builds = 0 Dangerous builds = 0 140479.047080235 ALL DONE Total wall time: 0:07:49 Press = -1.30030317098656 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 272.19437 -4191.4642 0 -4050.7639 9.7380605 139650.81 17000 273.23018 -4194.155 0 -4052.9192 -389.87073 139737.65 Loop time of 23.5891 on 1 procs for 1000 steps with 4000 atoms Performance: 3.663 ns/day, 6.553 hours/ns, 42.393 timesteps/s 57.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.154 | 23.154 | 23.154 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14658 | 0.14658 | 0.14658 | 0.0 | 0.62 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.25053 | 0.25053 | 0.25053 | 0.0 | 1.06 Other | | 0.03772 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10923 ave 10923 max 10923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.10907e+06 ave 1.10907e+06 max 1.10907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1109071 Ave neighs/atom = 277.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.147513937188, Press = -1.88966776262331 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 273.23018 -4194.155 0 -4052.9192 -389.87073 139737.65 18000 266.61894 -4193.0999 0 -4055.2816 383.37934 139472.95 Loop time of 18.4731 on 1 procs for 1000 steps with 4000 atoms Performance: 4.677 ns/day, 5.131 hours/ns, 54.133 timesteps/s 72.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.193 | 18.193 | 18.193 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050602 | 0.050602 | 0.050602 | 0.0 | 0.27 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.15669 | 0.15669 | 0.15669 | 0.0 | 0.85 Other | | 0.07268 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10916 ave 10916 max 10916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1093e+06 ave 1.1093e+06 max 1.1093e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1109304 Ave neighs/atom = 277.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.098317425973, Press = -1.0246085333762 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 266.61894 -4193.0999 0 -4055.2816 383.37934 139472.95 19000 270.32547 -4195.228 0 -4055.4937 376.35534 139430.91 Loop time of 20.3321 on 1 procs for 1000 steps with 4000 atoms Performance: 4.249 ns/day, 5.648 hours/ns, 49.183 timesteps/s 65.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.997 | 19.997 | 19.997 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.112 | 0.112 | 0.112 | 0.0 | 0.55 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18383 | 0.18383 | 0.18383 | 0.0 | 0.90 Other | | 0.03913 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10931 ave 10931 max 10931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11031e+06 ave 1.11031e+06 max 1.11031e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1110308 Ave neighs/atom = 277.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.163281750194, Press = -0.715245616246395 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 270.32547 -4195.228 0 -4055.4937 376.35534 139430.91 20000 274.10209 -4193.5069 0 -4051.8204 73.812264 139585.66 Loop time of 22.0492 on 1 procs for 1000 steps with 4000 atoms Performance: 3.919 ns/day, 6.125 hours/ns, 45.353 timesteps/s 63.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.773 | 21.773 | 21.773 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078313 | 0.078313 | 0.078313 | 0.0 | 0.36 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.17639 | 0.17639 | 0.17639 | 0.0 | 0.80 Other | | 0.02134 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10932 ave 10932 max 10932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11138e+06 ave 1.11138e+06 max 1.11138e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1111384 Ave neighs/atom = 277.846 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.157938943461, Press = -0.549804490526018 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 274.10209 -4193.5069 0 -4051.8204 73.812264 139585.66 21000 277.28938 -4191.7658 0 -4048.4318 55.603497 139630.85 Loop time of 19.0871 on 1 procs for 1000 steps with 4000 atoms Performance: 4.527 ns/day, 5.302 hours/ns, 52.391 timesteps/s 72.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.807 | 18.807 | 18.807 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07583 | 0.07583 | 0.07583 | 0.0 | 0.40 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.78 Other | | 0.05464 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10928 ave 10928 max 10928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1095e+06 ave 1.1095e+06 max 1.1095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1109502 Ave neighs/atom = 277.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.214953294166, Press = -1.01767684803253 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 277.28938 -4191.7658 0 -4048.4318 55.603497 139630.85 22000 275.33941 -4194.261 0 -4051.935 710.55771 139338.64 Loop time of 24.0708 on 1 procs for 1000 steps with 4000 atoms Performance: 3.589 ns/day, 6.686 hours/ns, 41.544 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.661 | 23.661 | 23.661 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097738 | 0.097738 | 0.097738 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.27453 | 0.27453 | 0.27453 | 0.0 | 1.14 Other | | 0.03758 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10920 ave 10920 max 10920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11016e+06 ave 1.11016e+06 max 1.11016e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1110161 Ave neighs/atom = 277.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194735607228, Press = -0.40828719998617 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 275.33941 -4194.261 0 -4051.935 710.55771 139338.64 23000 273.88184 -4193.684 0 -4052.1114 -21.307914 139611.4 Loop time of 23.2954 on 1 procs for 1000 steps with 4000 atoms Performance: 3.709 ns/day, 6.471 hours/ns, 42.927 timesteps/s 60.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.914 | 22.914 | 22.914 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10625 | 0.10625 | 0.10625 | 0.0 | 0.46 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.21939 | 0.21939 | 0.21939 | 0.0 | 0.94 Other | | 0.05584 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10946 ave 10946 max 10946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11115e+06 ave 1.11115e+06 max 1.11115e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1111152 Ave neighs/atom = 277.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.263178665972, Press = -1.06114971515876 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 273.88184 -4193.684 0 -4052.1114 -21.307914 139611.4 24000 266.44645 -4192.2981 0 -4054.5689 505.9282 139446.08 Loop time of 24.7406 on 1 procs for 1000 steps with 4000 atoms Performance: 3.492 ns/day, 6.872 hours/ns, 40.419 timesteps/s 58.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.32 | 24.32 | 24.32 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13215 | 0.13215 | 0.13215 | 0.0 | 0.53 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.25098 | 0.25098 | 0.25098 | 0.0 | 1.01 Other | | 0.03728 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10919 ave 10919 max 10919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11e+06 ave 1.11e+06 max 1.11e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1110005 Ave neighs/atom = 277.501 Neighbor list builds = 0 Dangerous builds = 0 139609.856427925 ALL DONE Total wall time: 0:10:45