LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -14160 0 -14029.144 2958.6175 47241.636 1000 258.13461 -14021.763 0 -13888.33 2724.1374 47728.672 Loop time of 18.5705 on 1 procs for 1000 steps with 4000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.849 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.232 | 18.232 | 18.232 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053806 | 0.053806 | 0.053806 | 0.0 | 0.29 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.26541 | 0.26541 | 0.26541 | 0.0 | 1.43 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339320 ave 339320 max 339320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339320 Ave neighs/atom = 84.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 258.13461 -14021.763 0 -13888.33 2724.1374 47728.672 2000 248.80669 -14028.154 0 -13899.543 386.42704 47778.418 Loop time of 19.8577 on 1 procs for 1000 steps with 4000 atoms Performance: 4.351 ns/day, 5.516 hours/ns, 50.358 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.46 | 19.46 | 19.46 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082577 | 0.082577 | 0.082577 | 0.0 | 0.42 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.29619 | 0.29619 | 0.29619 | 0.0 | 1.49 Other | | 0.01885 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345212 ave 345212 max 345212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345212 Ave neighs/atom = 86.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 248.80669 -14028.154 0 -13899.543 386.42704 47778.418 3000 247.58829 -14020.834 0 -13892.853 1427.7529 47770.561 Loop time of 19.7597 on 1 procs for 1000 steps with 4000 atoms Performance: 4.373 ns/day, 5.489 hours/ns, 50.608 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.388 | 19.388 | 19.388 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098765 | 0.098765 | 0.098765 | 0.0 | 0.50 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25014 | 0.25014 | 0.25014 | 0.0 | 1.27 Other | | 0.02282 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344736 ave 344736 max 344736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344736 Ave neighs/atom = 86.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 247.58829 -14020.834 0 -13892.853 1427.7529 47770.561 4000 248.50226 -14027.88 0 -13899.427 607.83223 47773.599 Loop time of 19.9391 on 1 procs for 1000 steps with 4000 atoms Performance: 4.333 ns/day, 5.539 hours/ns, 50.153 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.541 | 19.541 | 19.541 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063654 | 0.063654 | 0.063654 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27362 | 0.27362 | 0.27362 | 0.0 | 1.37 Other | | 0.06104 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345153 ave 345153 max 345153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345153 Ave neighs/atom = 86.2883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 248.50226 -14027.88 0 -13899.427 607.83223 47773.599 5000 252.55095 -14023.588 0 -13893.041 726.02419 47787 Loop time of 19.265 on 1 procs for 1000 steps with 4000 atoms Performance: 4.485 ns/day, 5.351 hours/ns, 51.908 timesteps/s 51.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.95 | 18.95 | 18.95 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038141 | 0.038141 | 0.038141 | 0.0 | 0.20 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.24094 | 0.24094 | 0.24094 | 0.0 | 1.25 Other | | 0.03572 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344477 ave 344477 max 344477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344477 Ave neighs/atom = 86.1192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 255.882651879913, Press = -435.015939164345 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 252.55095 -14023.588 0 -13893.041 726.02419 47787 6000 254.1432 -14029.213 0 -13897.843 624.76659 47770.367 Loop time of 19.9807 on 1 procs for 1000 steps with 4000 atoms Performance: 4.324 ns/day, 5.550 hours/ns, 50.048 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.462 | 19.462 | 19.462 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10225 | 0.10225 | 0.10225 | 0.0 | 0.51 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.39806 | 0.39806 | 0.39806 | 0.0 | 1.99 Other | | 0.01875 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344670 ave 344670 max 344670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344670 Ave neighs/atom = 86.1675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.010331420948, Press = -40.0332104162113 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 254.1432 -14029.213 0 -13897.843 624.76659 47770.367 7000 256.45297 -14027.445 0 -13894.882 1290.0266 47757.086 Loop time of 20.0445 on 1 procs for 1000 steps with 4000 atoms Performance: 4.310 ns/day, 5.568 hours/ns, 49.889 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.695 | 19.695 | 19.695 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056044 | 0.056044 | 0.056044 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25386 | 0.25386 | 0.25386 | 0.0 | 1.27 Other | | 0.03937 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344821 ave 344821 max 344821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344821 Ave neighs/atom = 86.2053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.35892087427, Press = -29.4591323535916 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 256.45297 -14027.445 0 -13894.882 1290.0266 47757.086 8000 256.79354 -14028.566 0 -13895.826 1451.2671 47746.89 Loop time of 19.8654 on 1 procs for 1000 steps with 4000 atoms Performance: 4.349 ns/day, 5.518 hours/ns, 50.339 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.511 | 19.511 | 19.511 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091157 | 0.091157 | 0.091157 | 0.0 | 0.46 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21892 | 0.21892 | 0.21892 | 0.0 | 1.10 Other | | 0.04455 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344806 ave 344806 max 344806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344806 Ave neighs/atom = 86.2015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.975483010497, Press = -18.9835616516444 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 256.79354 -14028.566 0 -13895.826 1451.2671 47746.89 9000 249.59873 -14027.197 0 -13898.176 545.18735 47779.059 Loop time of 19.9496 on 1 procs for 1000 steps with 4000 atoms Performance: 4.331 ns/day, 5.542 hours/ns, 50.126 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.669 | 19.669 | 19.669 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090703 | 0.090703 | 0.090703 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17149 | 0.17149 | 0.17149 | 0.0 | 0.86 Other | | 0.01878 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344719 ave 344719 max 344719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344719 Ave neighs/atom = 86.1797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.726921283535, Press = -16.4635689530457 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 249.59873 -14027.197 0 -13898.176 545.18735 47779.059 10000 257.01608 -14028.144 0 -13895.29 402.83496 47782.379 Loop time of 19.8889 on 1 procs for 1000 steps with 4000 atoms Performance: 4.344 ns/day, 5.525 hours/ns, 50.279 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.485 | 19.485 | 19.485 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07461 | 0.07461 | 0.07461 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.30269 | 0.30269 | 0.30269 | 0.0 | 1.52 Other | | 0.02653 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344650 ave 344650 max 344650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344650 Ave neighs/atom = 86.1625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.51472449112, Press = -11.9172423756522 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 257.01608 -14028.144 0 -13895.29 402.83496 47782.379 11000 250.34752 -14029.229 0 -13899.822 425.31959 47776.701 Loop time of 19.8794 on 1 procs for 1000 steps with 4000 atoms Performance: 4.346 ns/day, 5.522 hours/ns, 50.303 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.511 | 19.511 | 19.511 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054389 | 0.054389 | 0.054389 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.28002 | 0.28002 | 0.28002 | 0.0 | 1.41 Other | | 0.0344 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344500 ave 344500 max 344500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344500 Ave neighs/atom = 86.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.478240864337, Press = -4.94562174081052 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 250.34752 -14029.229 0 -13899.822 425.31959 47776.701 12000 254.52449 -14026.761 0 -13895.194 147.78179 47795.349 Loop time of 16.1141 on 1 procs for 1000 steps with 4000 atoms Performance: 5.362 ns/day, 4.476 hours/ns, 62.057 timesteps/s 55.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.757 | 15.757 | 15.757 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087554 | 0.087554 | 0.087554 | 0.0 | 0.54 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.23859 | 0.23859 | 0.23859 | 0.0 | 1.48 Other | | 0.03054 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344470 ave 344470 max 344470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344470 Ave neighs/atom = 86.1175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.458036113913, Press = -4.65732751069656 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 254.52449 -14026.761 0 -13895.194 147.78179 47795.349 13000 249.65806 -14027.625 0 -13898.574 233.45366 47786.343 Loop time of 16.029 on 1 procs for 1000 steps with 4000 atoms Performance: 5.390 ns/day, 4.452 hours/ns, 62.387 timesteps/s 55.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.711 | 15.711 | 15.711 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091433 | 0.091433 | 0.091433 | 0.0 | 0.57 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.20843 | 0.20843 | 0.20843 | 0.0 | 1.30 Other | | 0.01773 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344653 ave 344653 max 344653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344653 Ave neighs/atom = 86.1633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.365976617677, Press = -2.07669898569069 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 249.65806 -14027.625 0 -13898.574 233.45366 47786.343 14000 251.15493 -14027.771 0 -13897.946 664.75866 47772.913 Loop time of 16.8188 on 1 procs for 1000 steps with 4000 atoms Performance: 5.137 ns/day, 4.672 hours/ns, 59.457 timesteps/s 53.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.376 | 16.376 | 16.376 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098843 | 0.098843 | 0.098843 | 0.0 | 0.59 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.29727 | 0.29727 | 0.29727 | 0.0 | 1.77 Other | | 0.04635 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344629 ave 344629 max 344629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344629 Ave neighs/atom = 86.1573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.433604238155, Press = -0.545878965970976 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 251.15493 -14027.771 0 -13897.946 664.75866 47772.913 15000 252.65091 -14024.218 0 -13893.62 1418.374 47760.907 Loop time of 13.4446 on 1 procs for 1000 steps with 4000 atoms Performance: 6.426 ns/day, 3.735 hours/ns, 74.379 timesteps/s 61.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.201 | 13.201 | 13.201 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054229 | 0.054229 | 0.054229 | 0.0 | 0.40 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.173 | 0.173 | 0.173 | 0.0 | 1.29 Other | | 0.0167 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344613 ave 344613 max 344613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344613 Ave neighs/atom = 86.1532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.531269556109, Press = -1.39981672312683 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 252.65091 -14024.218 0 -13893.62 1418.374 47760.907 16000 254.79183 -14029.144 0 -13897.44 1700.9904 47734.045 Loop time of 15.7928 on 1 procs for 1000 steps with 4000 atoms Performance: 5.471 ns/day, 4.387 hours/ns, 63.320 timesteps/s 53.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.449 | 15.449 | 15.449 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048904 | 0.048904 | 0.048904 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.25335 | 0.25335 | 0.25335 | 0.0 | 1.60 Other | | 0.04141 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345008 ave 345008 max 345008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345008 Ave neighs/atom = 86.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.569893281286, Press = -1.00063098169928 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 254.79183 -14029.144 0 -13897.44 1700.9904 47734.045 17000 254.2265 -14025.989 0 -13894.576 1909.0871 47738.873 Loop time of 15.5075 on 1 procs for 1000 steps with 4000 atoms Performance: 5.572 ns/day, 4.308 hours/ns, 64.485 timesteps/s 53.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.137 | 15.137 | 15.137 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06252 | 0.06252 | 0.06252 | 0.0 | 0.40 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.27829 | 0.27829 | 0.27829 | 0.0 | 1.79 Other | | 0.02962 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344687 ave 344687 max 344687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344687 Ave neighs/atom = 86.1718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.63253275454, Press = -1.43140998624962 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 254.2265 -14025.989 0 -13894.576 1909.0871 47738.873 18000 251.80502 -14028.082 0 -13897.922 649.01629 47771.623 Loop time of 16.8397 on 1 procs for 1000 steps with 4000 atoms Performance: 5.131 ns/day, 4.678 hours/ns, 59.383 timesteps/s 51.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.441 | 16.441 | 16.441 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092159 | 0.092159 | 0.092159 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25844 | 0.25844 | 0.25844 | 0.0 | 1.53 Other | | 0.04838 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344890 ave 344890 max 344890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344890 Ave neighs/atom = 86.2225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.662653837291, Press = -2.15157827502194 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 251.80502 -14028.082 0 -13897.922 649.01629 47771.623 19000 250.16298 -14025.743 0 -13896.431 478.57681 47785.804 Loop time of 16.1788 on 1 procs for 1000 steps with 4000 atoms Performance: 5.340 ns/day, 4.494 hours/ns, 61.809 timesteps/s 53.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.905 | 15.905 | 15.905 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033188 | 0.033188 | 0.033188 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20839 | 0.20839 | 0.20839 | 0.0 | 1.29 Other | | 0.03198 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344653 ave 344653 max 344653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344653 Ave neighs/atom = 86.1633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.748985820602, Press = -1.49180498832062 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 250.16298 -14025.743 0 -13896.431 478.57681 47785.804 20000 260.24697 -14028.114 0 -13893.59 -444.00254 47812.832 Loop time of 15.0436 on 1 procs for 1000 steps with 4000 atoms Performance: 5.743 ns/day, 4.179 hours/ns, 66.473 timesteps/s 55.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.779 | 14.779 | 14.779 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045569 | 0.045569 | 0.045569 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18632 | 0.18632 | 0.18632 | 0.0 | 1.24 Other | | 0.03296 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344796 ave 344796 max 344796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344796 Ave neighs/atom = 86.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.825301530606, Press = -1.62612555121224 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 260.24697 -14028.114 0 -13893.59 -444.00254 47812.832 21000 249.92571 -14028.458 0 -13899.268 172.3516 47786.52 Loop time of 15.3389 on 1 procs for 1000 steps with 4000 atoms Performance: 5.633 ns/day, 4.261 hours/ns, 65.194 timesteps/s 56.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.035 | 15.035 | 15.035 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070391 | 0.070391 | 0.070391 | 0.0 | 0.46 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.2165 | 0.2165 | 0.2165 | 0.0 | 1.41 Other | | 0.01748 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344666 ave 344666 max 344666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344666 Ave neighs/atom = 86.1665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.909923437506, Press = 0.101277586719256 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 249.92571 -14028.458 0 -13899.268 172.3516 47786.52 22000 257.14864 -14029.105 0 -13896.182 -55.521441 47795.037 Loop time of 15.9789 on 1 procs for 1000 steps with 4000 atoms Performance: 5.407 ns/day, 4.439 hours/ns, 62.583 timesteps/s 53.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.693 | 15.693 | 15.693 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065135 | 0.065135 | 0.065135 | 0.0 | 0.41 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.2034 | 0.2034 | 0.2034 | 0.0 | 1.27 Other | | 0.01704 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344901 ave 344901 max 344901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344901 Ave neighs/atom = 86.2253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.967365664645, Press = 0.591560260724045 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 257.14864 -14029.105 0 -13896.182 -55.521441 47795.037 23000 250.80795 -14026.983 0 -13897.337 656.93874 47776.735 Loop time of 15.2976 on 1 procs for 1000 steps with 4000 atoms Performance: 5.648 ns/day, 4.249 hours/ns, 65.370 timesteps/s 60.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.054 | 15.054 | 15.054 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036065 | 0.036065 | 0.036065 | 0.0 | 0.24 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.17388 | 0.17388 | 0.17388 | 0.0 | 1.14 Other | | 0.0341 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344589 ave 344589 max 344589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344589 Ave neighs/atom = 86.1472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.011425468023, Press = 0.41991159343503 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 250.80795 -14026.983 0 -13897.337 656.93874 47776.735 24000 251.81931 -14028.193 0 -13898.025 502.10448 47776.255 Loop time of 15.7653 on 1 procs for 1000 steps with 4000 atoms Performance: 5.480 ns/day, 4.379 hours/ns, 63.431 timesteps/s 56.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.491 | 15.491 | 15.491 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063425 | 0.063425 | 0.063425 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19339 | 0.19339 | 0.19339 | 0.0 | 1.23 Other | | 0.01776 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344581 ave 344581 max 344581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344581 Ave neighs/atom = 86.1453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.015961021268, Press = -0.43024289231133 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 251.81931 -14028.193 0 -13898.025 502.10448 47776.255 25000 259.30373 -14027.642 0 -13893.605 899.61038 47768.095 Loop time of 14.2045 on 1 procs for 1000 steps with 4000 atoms Performance: 6.083 ns/day, 3.946 hours/ns, 70.400 timesteps/s 62.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.964 | 13.964 | 13.964 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04682 | 0.04682 | 0.04682 | 0.0 | 0.33 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16014 | 0.16014 | 0.16014 | 0.0 | 1.13 Other | | 0.03322 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344588 ave 344588 max 344588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344588 Ave neighs/atom = 86.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.976121192361, Press = -0.680450877914519 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 259.30373 -14027.642 0 -13893.605 899.61038 47768.095 26000 253.91403 -14028.284 0 -13897.033 2201.2158 47721.927 Loop time of 12.4456 on 1 procs for 1000 steps with 4000 atoms Performance: 6.942 ns/day, 3.457 hours/ns, 80.349 timesteps/s 73.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.175 | 12.175 | 12.175 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082614 | 0.082614 | 0.082614 | 0.0 | 0.66 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15316 | 0.15316 | 0.15316 | 0.0 | 1.23 Other | | 0.03441 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344603 ave 344603 max 344603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344603 Ave neighs/atom = 86.1508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.963136219981, Press = -0.447073057358297 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 253.91403 -14028.284 0 -13897.033 2201.2158 47721.927 27000 250.0056 -14026.675 0 -13897.444 1586.7177 47746.225 Loop time of 12.0694 on 1 procs for 1000 steps with 4000 atoms Performance: 7.159 ns/day, 3.353 hours/ns, 82.854 timesteps/s 70.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.786 | 11.786 | 11.786 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045592 | 0.045592 | 0.045592 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.22072 | 0.22072 | 0.22072 | 0.0 | 1.83 Other | | 0.01734 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344809 ave 344809 max 344809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344809 Ave neighs/atom = 86.2023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.909785860954, Press = -0.427003964826553 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 250.0056 -14026.675 0 -13897.444 1586.7177 47746.225 28000 249.01277 -14024.465 0 -13895.748 1501.3407 47756.265 Loop time of 13.6552 on 1 procs for 1000 steps with 4000 atoms Performance: 6.327 ns/day, 3.793 hours/ns, 73.232 timesteps/s 67.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.399 | 13.399 | 13.399 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071096 | 0.071096 | 0.071096 | 0.0 | 0.52 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16684 | 0.16684 | 0.16684 | 0.0 | 1.22 Other | | 0.01866 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344711 ave 344711 max 344711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344711 Ave neighs/atom = 86.1778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.907691877986, Press = -0.403175994372731 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 249.01277 -14024.465 0 -13895.748 1501.3407 47756.265 29000 255.71144 -14028.548 0 -13896.368 907.20598 47763.197 Loop time of 12.1104 on 1 procs for 1000 steps with 4000 atoms Performance: 7.134 ns/day, 3.364 hours/ns, 82.574 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.836 | 11.836 | 11.836 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048738 | 0.048738 | 0.048738 | 0.0 | 0.40 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20784 | 0.20784 | 0.20784 | 0.0 | 1.72 Other | | 0.01828 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345053 ave 345053 max 345053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345053 Ave neighs/atom = 86.2632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.842958151421, Press = -0.274848471472452 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 255.71144 -14028.548 0 -13896.368 907.20598 47763.197 30000 248.97953 -14027.625 0 -13898.924 874.8042 47764.248 Loop time of 9.73887 on 1 procs for 1000 steps with 4000 atoms Performance: 8.872 ns/day, 2.705 hours/ns, 102.681 timesteps/s 88.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5535 | 9.5535 | 9.5535 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032921 | 0.032921 | 0.032921 | 0.0 | 0.34 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.135 | 0.135 | 0.135 | 0.0 | 1.39 Other | | 0.0174 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344691 ave 344691 max 344691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344691 Ave neighs/atom = 86.1727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.84307162785, Press = 0.0530395142786804 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 248.97953 -14027.625 0 -13898.924 874.8042 47764.248 31000 255.97934 -14026.598 0 -13894.28 1214.1335 47760.868 Loop time of 11.1292 on 1 procs for 1000 steps with 4000 atoms Performance: 7.763 ns/day, 3.091 hours/ns, 89.853 timesteps/s 75.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.903 | 10.903 | 10.903 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032407 | 0.032407 | 0.032407 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17726 | 0.17726 | 0.17726 | 0.0 | 1.59 Other | | 0.01704 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344946 ave 344946 max 344946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344946 Ave neighs/atom = 86.2365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.802391851152, Press = 0.260685786892374 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 255.97934 -14026.598 0 -13894.28 1214.1335 47760.868 32000 247.64035 -14030.302 0 -13902.294 1391.6202 47739.08 Loop time of 10.07 on 1 procs for 1000 steps with 4000 atoms Performance: 8.580 ns/day, 2.797 hours/ns, 99.305 timesteps/s 88.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8553 | 9.8553 | 9.8553 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034819 | 0.034819 | 0.034819 | 0.0 | 0.35 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16167 | 0.16167 | 0.16167 | 0.0 | 1.61 Other | | 0.01821 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344814 ave 344814 max 344814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344814 Ave neighs/atom = 86.2035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.767546148414, Press = 0.317355542878478 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 247.64035 -14030.302 0 -13902.294 1391.6202 47739.08 33000 251.80667 -14025.4 0 -13895.238 114.07419 47798.262 Loop time of 11.2377 on 1 procs for 1000 steps with 4000 atoms Performance: 7.688 ns/day, 3.122 hours/ns, 88.986 timesteps/s 82.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.008 | 11.008 | 11.008 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043213 | 0.043213 | 0.043213 | 0.0 | 0.38 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1414 | 0.1414 | 0.1414 | 0.0 | 1.26 Other | | 0.04503 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344741 ave 344741 max 344741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344741 Ave neighs/atom = 86.1852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.760424336904, Press = -0.242135845686887 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 251.80667 -14025.4 0 -13895.238 114.07419 47798.262 34000 251.85226 -14026.367 0 -13896.181 53.923987 47801.928 Loop time of 10.6689 on 1 procs for 1000 steps with 4000 atoms Performance: 8.098 ns/day, 2.964 hours/ns, 93.730 timesteps/s 83.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.451 | 10.451 | 10.451 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034274 | 0.034274 | 0.034274 | 0.0 | 0.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1656 | 0.1656 | 0.1656 | 0.0 | 1.55 Other | | 0.01832 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344900 ave 344900 max 344900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344900 Ave neighs/atom = 86.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.761103286407, Press = -0.424094034830835 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 251.85226 -14026.367 0 -13896.181 53.923987 47801.928 35000 251.72976 -14027.376 0 -13897.254 -527.47609 47817.699 Loop time of 9.89832 on 1 procs for 1000 steps with 4000 atoms Performance: 8.729 ns/day, 2.750 hours/ns, 101.027 timesteps/s 86.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6825 | 9.6825 | 9.6825 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033294 | 0.033294 | 0.033294 | 0.0 | 0.34 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1646 | 0.1646 | 0.1646 | 0.0 | 1.66 Other | | 0.01787 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344383 ave 344383 max 344383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344383 Ave neighs/atom = 86.0957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.787299900532, Press = 0.861605748782306 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 251.72976 -14027.376 0 -13897.254 -527.47609 47817.699 36000 253.79943 -14029.978 0 -13898.786 -461.11167 47804.011 Loop time of 10.0193 on 1 procs for 1000 steps with 4000 atoms Performance: 8.623 ns/day, 2.783 hours/ns, 99.807 timesteps/s 83.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8289 | 9.8289 | 9.8289 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032134 | 0.032134 | 0.032134 | 0.0 | 0.32 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.14127 | 0.14127 | 0.14127 | 0.0 | 1.41 Other | | 0.01702 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344397 ave 344397 max 344397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344397 Ave neighs/atom = 86.0992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.751215571652, Press = 1.28480979862701 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 253.79943 -14029.978 0 -13898.786 -461.11167 47804.011 37000 254.95941 -14028.237 0 -13896.445 -347.2436 47806.84 Loop time of 10.44 on 1 procs for 1000 steps with 4000 atoms Performance: 8.276 ns/day, 2.900 hours/ns, 95.785 timesteps/s 80.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.216 | 10.216 | 10.216 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032998 | 0.032998 | 0.032998 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17352 | 0.17352 | 0.17352 | 0.0 | 1.66 Other | | 0.01722 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344522 ave 344522 max 344522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344522 Ave neighs/atom = 86.1305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.752702682314, Press = -0.0198508274701527 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 254.95941 -14028.237 0 -13896.445 -347.2436 47806.84 38000 257.16314 -14025.54 0 -13892.609 -70.833697 47808.347 Loop time of 11.4666 on 1 procs for 1000 steps with 4000 atoms Performance: 7.535 ns/day, 3.185 hours/ns, 87.210 timesteps/s 76.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.27 | 11.27 | 11.27 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046674 | 0.046674 | 0.046674 | 0.0 | 0.41 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12327 | 0.12327 | 0.12327 | 0.0 | 1.08 Other | | 0.02643 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344599 ave 344599 max 344599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344599 Ave neighs/atom = 86.1497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.729872859783, Press = 0.0218988401280231 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 257.16314 -14025.54 0 -13892.609 -70.833697 47808.347 39000 253.08545 -14028.71 0 -13897.887 -218.1151 47802.205 Loop time of 11.981 on 1 procs for 1000 steps with 4000 atoms Performance: 7.211 ns/day, 3.328 hours/ns, 83.466 timesteps/s 77.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.74 | 11.74 | 11.74 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051943 | 0.051943 | 0.051943 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17113 | 0.17113 | 0.17113 | 0.0 | 1.43 Other | | 0.01815 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344487 ave 344487 max 344487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344487 Ave neighs/atom = 86.1218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.775138956668, Press = -0.168123211195298 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 253.08545 -14028.71 0 -13897.887 -218.1151 47802.205 40000 253.76022 -14025.129 0 -13893.957 -76.400675 47810.02 Loop time of 9.76181 on 1 procs for 1000 steps with 4000 atoms Performance: 8.851 ns/day, 2.712 hours/ns, 102.440 timesteps/s 91.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.564 | 9.564 | 9.564 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035101 | 0.035101 | 0.035101 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14404 | 0.14404 | 0.14404 | 0.0 | 1.48 Other | | 0.01862 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344396 ave 344396 max 344396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344396 Ave neighs/atom = 86.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.788707484245, Press = 0.212975982921446 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 253.76022 -14025.129 0 -13893.957 -76.400675 47810.02 41000 253.83011 -14027.442 0 -13896.234 -125.60317 47800.501 Loop time of 10.3013 on 1 procs for 1000 steps with 4000 atoms Performance: 8.387 ns/day, 2.861 hours/ns, 97.075 timesteps/s 89.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.074 | 10.074 | 10.074 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064106 | 0.064106 | 0.064106 | 0.0 | 0.62 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13206 | 0.13206 | 0.13206 | 0.0 | 1.28 Other | | 0.03115 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344553 ave 344553 max 344553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344553 Ave neighs/atom = 86.1382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.858848372146, Press = 0.285705087242957 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 253.83011 -14027.442 0 -13896.234 -125.60317 47800.501 42000 255.01377 -14025.462 0 -13893.642 -83.8222 47807.946 Loop time of 10.1697 on 1 procs for 1000 steps with 4000 atoms Performance: 8.496 ns/day, 2.825 hours/ns, 98.331 timesteps/s 88.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9739 | 9.9739 | 9.9739 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038643 | 0.038643 | 0.038643 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.12658 | 0.12658 | 0.12658 | 0.0 | 1.24 Other | | 0.03052 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344662 ave 344662 max 344662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344662 Ave neighs/atom = 86.1655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.878943385473, Press = 1.58933127961712 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 255.01377 -14025.462 0 -13893.642 -83.8222 47807.946 43000 253.22949 -14027.514 0 -13896.617 498.92989 47781.296 Loop time of 9.6313 on 1 procs for 1000 steps with 4000 atoms Performance: 8.971 ns/day, 2.675 hours/ns, 103.828 timesteps/s 86.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4646 | 9.4646 | 9.4646 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032501 | 0.032501 | 0.032501 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11704 | 0.11704 | 0.11704 | 0.0 | 1.22 Other | | 0.01715 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344912 ave 344912 max 344912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344912 Ave neighs/atom = 86.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.943555304288, Press = 1.23038191280426 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 253.22949 -14027.514 0 -13896.617 498.92989 47781.296 44000 253.28623 -14030.035 0 -13899.108 262.47332 47778.9 Loop time of 9.69736 on 1 procs for 1000 steps with 4000 atoms Performance: 8.910 ns/day, 2.694 hours/ns, 103.121 timesteps/s 85.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5322 | 9.5322 | 9.5322 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032053 | 0.032053 | 0.032053 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11621 | 0.11621 | 0.11621 | 0.0 | 1.20 Other | | 0.01687 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344608 ave 344608 max 344608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344608 Ave neighs/atom = 86.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.94730384972, Press = -0.104728289017982 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 253.28623 -14030.035 0 -13899.108 262.47332 47778.9 45000 254.89842 -14026.371 0 -13894.611 736.36081 47777.563 Loop time of 10.1125 on 1 procs for 1000 steps with 4000 atoms Performance: 8.544 ns/day, 2.809 hours/ns, 98.888 timesteps/s 83.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9244 | 9.9244 | 9.9244 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03247 | 0.03247 | 0.03247 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12587 | 0.12587 | 0.12587 | 0.0 | 1.24 Other | | 0.02968 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344449 ave 344449 max 344449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344449 Ave neighs/atom = 86.1123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.949635699667, Press = -0.0413275434168271 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 254.89842 -14026.371 0 -13894.611 736.36081 47777.563 46000 248.12736 -14029.437 0 -13901.177 726.78711 47762.367 Loop time of 9.14309 on 1 procs for 1000 steps with 4000 atoms Performance: 9.450 ns/day, 2.540 hours/ns, 109.372 timesteps/s 90.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9633 | 8.9633 | 8.9633 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032898 | 0.032898 | 0.032898 | 0.0 | 0.36 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12963 | 0.12963 | 0.12963 | 0.0 | 1.42 Other | | 0.0172 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344747 ave 344747 max 344747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344747 Ave neighs/atom = 86.1868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.937007078407, Press = -0.525003766440034 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 248.12736 -14029.437 0 -13901.177 726.78711 47762.367 47000 255.46686 -14025.376 0 -13893.322 740.16688 47781.731 Loop time of 8.57419 on 1 procs for 1000 steps with 4000 atoms Performance: 10.077 ns/day, 2.382 hours/ns, 116.629 timesteps/s 95.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3993 | 8.3993 | 8.3993 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03172 | 0.03172 | 0.03172 | 0.0 | 0.37 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12626 | 0.12626 | 0.12626 | 0.0 | 1.47 Other | | 0.01687 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344816 ave 344816 max 344816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344816 Ave neighs/atom = 86.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.916566108606, Press = -0.713002377065306 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 255.46686 -14025.376 0 -13893.322 740.16688 47781.731 48000 253.92435 -14030.772 0 -13899.516 1416.1103 47739.021 Loop time of 8.4399 on 1 procs for 1000 steps with 4000 atoms Performance: 10.237 ns/day, 2.344 hours/ns, 118.485 timesteps/s 97.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2752 | 8.2752 | 8.2752 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031808 | 0.031808 | 0.031808 | 0.0 | 0.38 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.11598 | 0.11598 | 0.11598 | 0.0 | 1.37 Other | | 0.01694 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344793 ave 344793 max 344793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344793 Ave neighs/atom = 86.1983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.895953490287, Press = -0.869407202911429 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 253.92435 -14030.772 0 -13899.516 1416.1103 47739.021 49000 257.28946 -14027.79 0 -13894.794 1508.1701 47748.327 Loop time of 8.91598 on 1 procs for 1000 steps with 4000 atoms Performance: 9.690 ns/day, 2.477 hours/ns, 112.158 timesteps/s 92.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7379 | 8.7379 | 8.7379 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046937 | 0.046937 | 0.046937 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11461 | 0.11461 | 0.11461 | 0.0 | 1.29 Other | | 0.01649 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344450 ave 344450 max 344450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344450 Ave neighs/atom = 86.1125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.894622111126, Press = -0.846363537043472 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 257.28946 -14027.79 0 -13894.794 1508.1701 47748.327 50000 259.21805 -14028.977 0 -13894.984 375.1091 47781.069 Loop time of 10.7025 on 1 procs for 1000 steps with 4000 atoms Performance: 8.073 ns/day, 2.973 hours/ns, 93.436 timesteps/s 79.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.48 | 10.48 | 10.48 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044767 | 0.044767 | 0.044767 | 0.0 | 0.42 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13506 | 0.13506 | 0.13506 | 0.0 | 1.26 Other | | 0.04275 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344592 ave 344592 max 344592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344592 Ave neighs/atom = 86.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.894296318141, Press = -0.805067303008798 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 259.21805 -14028.977 0 -13894.984 375.1091 47781.069 51000 253.46112 -14028.741 0 -13897.724 -25.046555 47792.653 Loop time of 8.53709 on 1 procs for 1000 steps with 4000 atoms Performance: 10.121 ns/day, 2.371 hours/ns, 117.136 timesteps/s 96.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3731 | 8.3731 | 8.3731 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031973 | 0.031973 | 0.031973 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11465 | 0.11465 | 0.11465 | 0.0 | 1.34 Other | | 0.01732 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344577 ave 344577 max 344577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344577 Ave neighs/atom = 86.1442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.909454136479, Press = -0.965422331401761 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 253.46112 -14028.741 0 -13897.724 -25.046555 47792.653 52000 253.33144 -14024.434 0 -13893.484 -46.824441 47811.787 Loop time of 9.86416 on 1 procs for 1000 steps with 4000 atoms Performance: 8.759 ns/day, 2.740 hours/ns, 101.377 timesteps/s 85.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6528 | 9.6528 | 9.6528 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032488 | 0.032488 | 0.032488 | 0.0 | 0.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1531 | 0.1531 | 0.1531 | 0.0 | 1.55 Other | | 0.02575 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344546 ave 344546 max 344546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344546 Ave neighs/atom = 86.1365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.94602238744, Press = -0.70410073659382 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 253.33144 -14024.434 0 -13893.484 -46.824441 47811.787 53000 252.53431 -14026.672 0 -13896.134 -552.94418 47818.831 Loop time of 9.18734 on 1 procs for 1000 steps with 4000 atoms Performance: 9.404 ns/day, 2.552 hours/ns, 108.845 timesteps/s 94.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0144 | 9.0144 | 9.0144 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033445 | 0.033445 | 0.033445 | 0.0 | 0.36 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12174 | 0.12174 | 0.12174 | 0.0 | 1.33 Other | | 0.01778 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344547 ave 344547 max 344547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344547 Ave neighs/atom = 86.1368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.956775546536, Press = -0.517637812480719 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 252.53431 -14026.672 0 -13896.134 -552.94418 47818.831 54000 250.92257 -14028.018 0 -13898.313 -819.1396 47822.093 Loop time of 11.4777 on 1 procs for 1000 steps with 4000 atoms Performance: 7.528 ns/day, 3.188 hours/ns, 87.125 timesteps/s 79.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.287 | 11.287 | 11.287 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03477 | 0.03477 | 0.03477 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1373 | 0.1373 | 0.1373 | 0.0 | 1.20 Other | | 0.01833 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344505 ave 344505 max 344505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344505 Ave neighs/atom = 86.1262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.973199935189, Press = -0.686891456552861 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 250.92257 -14028.018 0 -13898.313 -819.1396 47822.093 55000 254.03573 -14027.404 0 -13896.09 -1856.6473 47861.415 Loop time of 10.0681 on 1 procs for 1000 steps with 4000 atoms Performance: 8.582 ns/day, 2.797 hours/ns, 99.323 timesteps/s 89.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8859 | 9.8859 | 9.8859 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035022 | 0.035022 | 0.035022 | 0.0 | 0.35 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12826 | 0.12826 | 0.12826 | 0.0 | 1.27 Other | | 0.019 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344627 ave 344627 max 344627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344627 Ave neighs/atom = 86.1568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.99944634819, Press = -0.70993825863255 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 254.03573 -14027.404 0 -13896.09 -1856.6473 47861.415 56000 254.02433 -14025.755 0 -13894.447 -2101.2713 47874.829 Loop time of 11.3186 on 1 procs for 1000 steps with 4000 atoms Performance: 7.633 ns/day, 3.144 hours/ns, 88.350 timesteps/s 80.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.102 | 11.102 | 11.102 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03447 | 0.03447 | 0.03447 | 0.0 | 0.30 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1642 | 0.1642 | 0.1642 | 0.0 | 1.45 Other | | 0.01825 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344433 ave 344433 max 344433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344433 Ave neighs/atom = 86.1082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.043559265646, Press = -0.682735193717247 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 254.02433 -14025.755 0 -13894.447 -2101.2713 47874.829 57000 250.82307 -14026.023 0 -13896.369 -1734.8227 47861.046 Loop time of 11.3925 on 1 procs for 1000 steps with 4000 atoms Performance: 7.584 ns/day, 3.165 hours/ns, 87.777 timesteps/s 79.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.197 | 11.197 | 11.197 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034833 | 0.034833 | 0.034833 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14178 | 0.14178 | 0.14178 | 0.0 | 1.24 Other | | 0.01847 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344398 ave 344398 max 344398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344398 Ave neighs/atom = 86.0995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.047649151709, Press = -0.490412378666949 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 250.82307 -14026.023 0 -13896.369 -1734.8227 47861.046 58000 257.79053 -14024.653 0 -13891.399 -1067.7657 47846.084 Loop time of 10.6188 on 1 procs for 1000 steps with 4000 atoms Performance: 8.137 ns/day, 2.950 hours/ns, 94.173 timesteps/s 81.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.446 | 10.446 | 10.446 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033382 | 0.033382 | 0.033382 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12184 | 0.12184 | 0.12184 | 0.0 | 1.15 Other | | 0.01771 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344446 ave 344446 max 344446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344446 Ave neighs/atom = 86.1115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.071036484646, Press = -0.437186641900834 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 257.79053 -14024.653 0 -13891.399 -1067.7657 47846.084 59000 248.95499 -14026.08 0 -13897.392 -966.66272 47832.247 Loop time of 9.71481 on 1 procs for 1000 steps with 4000 atoms Performance: 8.894 ns/day, 2.699 hours/ns, 102.936 timesteps/s 94.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5144 | 9.5144 | 9.5144 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051163 | 0.051163 | 0.051163 | 0.0 | 0.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13043 | 0.13043 | 0.13043 | 0.0 | 1.34 Other | | 0.01883 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344534 ave 344534 max 344534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344534 Ave neighs/atom = 86.1335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.092158929529, Press = -0.280620020061354 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 248.95499 -14026.08 0 -13897.392 -966.66272 47832.247 60000 256.69866 -14024.873 0 -13892.183 -156.4535 47816.201 Loop time of 9.09012 on 1 procs for 1000 steps with 4000 atoms Performance: 9.505 ns/day, 2.525 hours/ns, 110.010 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.908 | 8.908 | 8.908 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034642 | 0.034642 | 0.034642 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12869 | 0.12869 | 0.12869 | 0.0 | 1.42 Other | | 0.01875 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344673 ave 344673 max 344673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344673 Ave neighs/atom = 86.1683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.107895021933, Press = -0.496596014508747 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 256.69866 -14024.873 0 -13892.183 -156.4535 47816.201 61000 252.24519 -14028.336 0 -13897.948 -449.96087 47809.142 Loop time of 9.28088 on 1 procs for 1000 steps with 4000 atoms Performance: 9.309 ns/day, 2.578 hours/ns, 107.748 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0978 | 9.0978 | 9.0978 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035099 | 0.035099 | 0.035099 | 0.0 | 0.38 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.12905 | 0.12905 | 0.12905 | 0.0 | 1.39 Other | | 0.01888 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344385 ave 344385 max 344385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344385 Ave neighs/atom = 86.0962 Neighbor list builds = 0 Dangerous builds = 0 47799.5801525943 ALL DONE Total wall time: 0:13:30