LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 Created orthogonal box = (0 0 0) to (40.2485 40.2485 40.2485) 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, 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 0 313.15 -10583.918 0 -10422.048 2651.7959 65200.001 1000 329.85474 -10410.643 0 -10240.137 -1104.1142 66913.505 Loop time of 13.6911 on 1 procs for 1000 steps with 4000 atoms Performance: 6.311 ns/day, 3.803 hours/ns, 73.040 timesteps/s 67.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.445 | 13.445 | 13.445 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045616 | 0.045616 | 0.045616 | 0.0 | 0.33 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.14227 | 0.14227 | 0.14227 | 0.0 | 1.04 Other | | 0.05836 | | | 0.43 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 329.85474 -10410.643 0 -10240.137 -1104.1142 66913.505 2000 302.50624 -10415.176 0 -10258.807 -357.48649 66799.043 Loop time of 16.2543 on 1 procs for 1000 steps with 4000 atoms Performance: 5.316 ns/day, 4.515 hours/ns, 61.522 timesteps/s 60.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.947 | 15.947 | 15.947 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04611 | 0.04611 | 0.04611 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.22265 | 0.22265 | 0.22265 | 0.0 | 1.37 Other | | 0.03865 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345110 ave 345110 max 345110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345110 Ave neighs/atom = 86.2775 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 302.50624 -10415.176 0 -10258.807 -357.48649 66799.043 3000 320.86426 -10412.01 0 -10246.152 85.205387 66805.098 Loop time of 14.5174 on 1 procs for 1000 steps with 4000 atoms Performance: 5.951 ns/day, 4.033 hours/ns, 68.883 timesteps/s 65.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.195 | 14.195 | 14.195 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085233 | 0.085233 | 0.085233 | 0.0 | 0.59 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22001 | 0.22001 | 0.22001 | 0.0 | 1.52 Other | | 0.01671 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345366 ave 345366 max 345366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345366 Ave neighs/atom = 86.3415 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 320.86426 -10412.01 0 -10246.152 85.205387 66805.098 4000 308.66212 -10416.352 0 -10256.801 -353.31744 66795.179 Loop time of 14.4 on 1 procs for 1000 steps with 4000 atoms Performance: 6.000 ns/day, 4.000 hours/ns, 69.444 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 | 14.137 | 14.137 | 14.137 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056935 | 0.056935 | 0.056935 | 0.0 | 0.40 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17388 | 0.17388 | 0.17388 | 0.0 | 1.21 Other | | 0.03248 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345391 ave 345391 max 345391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345391 Ave neighs/atom = 86.3478 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 308.66212 -10416.352 0 -10256.801 -353.31744 66795.179 5000 316.75208 -10410.661 0 -10246.928 -731.50462 66889.077 Loop time of 14.4409 on 1 procs for 1000 steps with 4000 atoms Performance: 5.983 ns/day, 4.011 hours/ns, 69.248 timesteps/s 64.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.132 | 14.132 | 14.132 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048521 | 0.048521 | 0.048521 | 0.0 | 0.34 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.23126 | 0.23126 | 0.23126 | 0.0 | 1.60 Other | | 0.02873 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345408 ave 345408 max 345408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345408 Ave neighs/atom = 86.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 316.545386078723, Press = -14.8211258343242 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 316.75208 -10410.661 0 -10246.928 -731.50462 66889.077 6000 309.25799 -10416.01 0 -10256.151 996.93877 66687.513 Loop time of 15.0885 on 1 procs for 1000 steps with 4000 atoms Performance: 5.726 ns/day, 4.191 hours/ns, 66.276 timesteps/s 63.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.859 | 14.859 | 14.859 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033725 | 0.033725 | 0.033725 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16901 | 0.16901 | 0.16901 | 0.0 | 1.12 Other | | 0.0269 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345201 ave 345201 max 345201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345201 Ave neighs/atom = 86.3003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.351071848138, Press = 6.75936322592303 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 309.25799 -10416.01 0 -10256.151 996.93877 66687.513 7000 317.66353 -10413.389 0 -10249.186 497.08448 66761.069 Loop time of 15.2825 on 1 procs for 1000 steps with 4000 atoms Performance: 5.654 ns/day, 4.245 hours/ns, 65.434 timesteps/s 64.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.977 | 14.977 | 14.977 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051272 | 0.051272 | 0.051272 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18403 | 0.18403 | 0.18403 | 0.0 | 1.20 Other | | 0.06987 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345711 ave 345711 max 345711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345711 Ave neighs/atom = 86.4278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.359815075402, Press = -25.3609922230124 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 317.66353 -10413.389 0 -10249.186 497.08448 66761.069 8000 307.30519 -10410.863 0 -10252.014 -842.87892 66885.493 Loop time of 14.3575 on 1 procs for 1000 steps with 4000 atoms Performance: 6.018 ns/day, 3.988 hours/ns, 69.650 timesteps/s 67.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.079 | 14.079 | 14.079 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058771 | 0.058771 | 0.058771 | 0.0 | 0.41 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.20255 | 0.20255 | 0.20255 | 0.0 | 1.41 Other | | 0.01684 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345651 ave 345651 max 345651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345651 Ave neighs/atom = 86.4128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.052338243551, Press = -0.282947495599023 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 307.30519 -10410.863 0 -10252.014 -842.87892 66885.493 9000 316.14035 -10413.977 0 -10250.561 -201.47405 66809.459 Loop time of 15.2257 on 1 procs for 1000 steps with 4000 atoms Performance: 5.675 ns/day, 4.229 hours/ns, 65.679 timesteps/s 61.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.971 | 14.971 | 14.971 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032422 | 0.032422 | 0.032422 | 0.0 | 0.21 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.18831 | 0.18831 | 0.18831 | 0.0 | 1.24 Other | | 0.03362 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345327 ave 345327 max 345327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345327 Ave neighs/atom = 86.3317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.805420692496, Press = 5.37470996968413 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 316.14035 -10413.977 0 -10250.561 -201.47405 66809.459 10000 307.22069 -10419.287 0 -10260.481 297.58038 66719.033 Loop time of 14.229 on 1 procs for 1000 steps with 4000 atoms Performance: 6.072 ns/day, 3.953 hours/ns, 70.279 timesteps/s 64.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.992 | 13.992 | 13.992 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032055 | 0.032055 | 0.032055 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18824 | 0.18824 | 0.18824 | 0.0 | 1.32 Other | | 0.01632 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8149 ave 8149 max 8149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345389 ave 345389 max 345389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345389 Ave neighs/atom = 86.3473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.735853040243, Press = -0.419209728069466 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 307.22069 -10419.287 0 -10260.481 297.58038 66719.033 11000 316.35623 -10414.369 0 -10250.841 209.10694 66771.448 Loop time of 15.1716 on 1 procs for 1000 steps with 4000 atoms Performance: 5.695 ns/day, 4.214 hours/ns, 65.913 timesteps/s 66.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.846 | 14.846 | 14.846 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066319 | 0.066319 | 0.066319 | 0.0 | 0.44 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21013 | 0.21013 | 0.21013 | 0.0 | 1.39 Other | | 0.04901 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345389 ave 345389 max 345389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345389 Ave neighs/atom = 86.3473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.441603995947, Press = -3.22599255369355 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 316.35623 -10414.369 0 -10250.841 209.10694 66771.448 12000 308.50888 -10415.635 0 -10256.163 5.9046138 66764.193 Loop time of 15.5475 on 1 procs for 1000 steps with 4000 atoms Performance: 5.557 ns/day, 4.319 hours/ns, 64.319 timesteps/s 64.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.245 | 15.245 | 15.245 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047078 | 0.047078 | 0.047078 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.22094 | 0.22094 | 0.22094 | 0.0 | 1.42 Other | | 0.03396 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345475 ave 345475 max 345475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345475 Ave neighs/atom = 86.3688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.405034976499, Press = -4.96608014296741 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 308.50888 -10415.635 0 -10256.163 5.9046138 66764.193 13000 312.3632 -10410.836 0 -10249.372 -1147.9518 66905.68 Loop time of 11.7292 on 1 procs for 1000 steps with 4000 atoms Performance: 7.366 ns/day, 3.258 hours/ns, 85.257 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 | 11.528 | 11.528 | 11.528 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031606 | 0.031606 | 0.031606 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15315 | 0.15315 | 0.15315 | 0.0 | 1.31 Other | | 0.01618 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345546 ave 345546 max 345546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345546 Ave neighs/atom = 86.3865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.479777754368, Press = -2.68230451369376 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 312.3632 -10410.836 0 -10249.372 -1147.9518 66905.68 14000 314.88515 -10414.451 0 -10251.683 145.77552 66775.983 Loop time of 13.4807 on 1 procs for 1000 steps with 4000 atoms Performance: 6.409 ns/day, 3.745 hours/ns, 74.180 timesteps/s 71.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.215 | 13.215 | 13.215 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052152 | 0.052152 | 0.052152 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19679 | 0.19679 | 0.19679 | 0.0 | 1.46 Other | | 0.01685 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345309 ave 345309 max 345309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345309 Ave neighs/atom = 86.3273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.423878526172, Press = 5.84856992550217 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 314.88515 -10414.451 0 -10251.683 145.77552 66775.983 15000 313.58143 -10417.878 0 -10255.784 656.79279 66695.572 Loop time of 13.4906 on 1 procs for 1000 steps with 4000 atoms Performance: 6.404 ns/day, 3.747 hours/ns, 74.126 timesteps/s 67.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.247 | 13.247 | 13.247 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032064 | 0.032064 | 0.032064 | 0.0 | 0.24 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1835 | 0.1835 | 0.1835 | 0.0 | 1.36 Other | | 0.02835 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345529 ave 345529 max 345529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345529 Ave neighs/atom = 86.3822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.418018309965, Press = -4.55533944928357 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 313.58143 -10417.878 0 -10255.784 656.79279 66695.572 16000 316.48996 -10413.847 0 -10250.25 -774.40516 66858.293 Loop time of 14.7871 on 1 procs for 1000 steps with 4000 atoms Performance: 5.843 ns/day, 4.108 hours/ns, 67.626 timesteps/s 62.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.534 | 14.534 | 14.534 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032207 | 0.032207 | 0.032207 | 0.0 | 0.22 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20443 | 0.20443 | 0.20443 | 0.0 | 1.38 Other | | 0.01627 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345579 ave 345579 max 345579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345579 Ave neighs/atom = 86.3948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.346523988744, Press = -1.68530586541538 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 316.48996 -10413.847 0 -10250.25 -774.40516 66858.293 17000 315.54529 -10413.18 0 -10250.071 -479.77707 66840.784 Loop time of 15.7287 on 1 procs for 1000 steps with 4000 atoms Performance: 5.493 ns/day, 4.369 hours/ns, 63.578 timesteps/s 62.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.444 | 15.444 | 15.444 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049621 | 0.049621 | 0.049621 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20185 | 0.20185 | 0.20185 | 0.0 | 1.28 Other | | 0.03301 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345348 ave 345348 max 345348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345348 Ave neighs/atom = 86.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.3408629272, Press = 0.615565479430467 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 315.54529 -10413.18 0 -10250.071 -479.77707 66840.784 18000 308.87866 -10412.213 0 -10252.55 484.87421 66760.849 Loop time of 15.7672 on 1 procs for 1000 steps with 4000 atoms Performance: 5.480 ns/day, 4.380 hours/ns, 63.423 timesteps/s 61.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.529 | 15.529 | 15.529 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062132 | 0.062132 | 0.062132 | 0.0 | 0.39 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15944 | 0.15944 | 0.15944 | 0.0 | 1.01 Other | | 0.017 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345138 ave 345138 max 345138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345138 Ave neighs/atom = 86.2845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.361355079009, Press = -0.671112488623652 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 308.87866 -10412.213 0 -10252.55 484.87421 66760.849 19000 318.31476 -10412.248 0 -10247.707 227.99606 66792.712 Loop time of 15.126 on 1 procs for 1000 steps with 4000 atoms Performance: 5.712 ns/day, 4.202 hours/ns, 66.111 timesteps/s 64.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.85 | 14.85 | 14.85 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050212 | 0.050212 | 0.050212 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20847 | 0.20847 | 0.20847 | 0.0 | 1.38 Other | | 0.01691 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345634 ave 345634 max 345634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345634 Ave neighs/atom = 86.4085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.538727476976, Press = -0.0193508632239236 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 318.31476 -10412.248 0 -10247.707 227.99606 66792.712 20000 315.07016 -10414.673 0 -10251.81 821.5497 66708.57 Loop time of 15.2448 on 1 procs for 1000 steps with 4000 atoms Performance: 5.668 ns/day, 4.235 hours/ns, 65.596 timesteps/s 66.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.015 | 15.015 | 15.015 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065008 | 0.065008 | 0.065008 | 0.0 | 0.43 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14773 | 0.14773 | 0.14773 | 0.0 | 0.97 Other | | 0.01739 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345525 ave 345525 max 345525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345525 Ave neighs/atom = 86.3812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.649986326402, Press = -0.780907185720225 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 315.07016 -10414.673 0 -10251.81 821.5497 66708.57 21000 317.57944 -10412.478 0 -10248.318 -47.597434 66808.107 Loop time of 15.1467 on 1 procs for 1000 steps with 4000 atoms Performance: 5.704 ns/day, 4.207 hours/ns, 66.021 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.802 | 14.802 | 14.802 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082295 | 0.082295 | 0.082295 | 0.0 | 0.54 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.22961 | 0.22961 | 0.22961 | 0.0 | 1.52 Other | | 0.03299 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345707 ave 345707 max 345707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345707 Ave neighs/atom = 86.4267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.659394587309, Press = -2.35865026283497 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 317.57944 -10412.478 0 -10248.318 -47.597434 66808.107 22000 307.66951 -10411.519 0 -10252.481 -798.14572 66870.946 Loop time of 16.7059 on 1 procs for 1000 steps with 4000 atoms Performance: 5.172 ns/day, 4.641 hours/ns, 59.859 timesteps/s 60.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.445 | 16.445 | 16.445 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066035 | 0.066035 | 0.066035 | 0.0 | 0.40 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17761 | 0.17761 | 0.17761 | 0.0 | 1.06 Other | | 0.01749 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345653 ave 345653 max 345653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345653 Ave neighs/atom = 86.4133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.744010991565, Press = -1.02040487150912 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 307.66951 -10411.519 0 -10252.481 -798.14572 66870.946 23000 315.52999 -10413.326 0 -10250.225 21.30259 66794.588 Loop time of 13.4278 on 1 procs for 1000 steps with 4000 atoms Performance: 6.434 ns/day, 3.730 hours/ns, 74.472 timesteps/s 72.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.201 | 13.201 | 13.201 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033592 | 0.033592 | 0.033592 | 0.0 | 0.25 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17668 | 0.17668 | 0.17668 | 0.0 | 1.32 Other | | 0.01677 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345320 ave 345320 max 345320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345320 Ave neighs/atom = 86.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.8241571278, Press = 2.10448999166288 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 315.52999 -10413.326 0 -10250.225 21.30259 66794.588 24000 315.82828 -10416.49 0 -10253.235 294.23343 66750.866 Loop time of 12.1207 on 1 procs for 1000 steps with 4000 atoms Performance: 7.128 ns/day, 3.367 hours/ns, 82.503 timesteps/s 80.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.849 | 11.849 | 11.849 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033583 | 0.033583 | 0.033583 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.2083 | 0.2083 | 0.2083 | 0.0 | 1.72 Other | | 0.02977 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345525 ave 345525 max 345525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345525 Ave neighs/atom = 86.3812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869210017606, Press = -0.254963522154733 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 315.82828 -10416.49 0 -10253.235 294.23343 66750.866 25000 321.12627 -10412.719 0 -10246.725 -732.77562 66866.126 Loop time of 10.6583 on 1 procs for 1000 steps with 4000 atoms Performance: 8.106 ns/day, 2.961 hours/ns, 93.824 timesteps/s 83.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.468 | 10.468 | 10.468 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031021 | 0.031021 | 0.031021 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14377 | 0.14377 | 0.14377 | 0.0 | 1.35 Other | | 0.01566 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345602 ave 345602 max 345602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345602 Ave neighs/atom = 86.4005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.92617046568, Press = -0.333596873113217 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 321.12627 -10412.719 0 -10246.725 -732.77562 66866.126 26000 314.93247 -10415.046 0 -10252.254 251.70801 66759.236 Loop time of 11.294 on 1 procs for 1000 steps with 4000 atoms Performance: 7.650 ns/day, 3.137 hours/ns, 88.543 timesteps/s 86.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.092 | 11.092 | 11.092 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034623 | 0.034623 | 0.034623 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13837 | 0.13837 | 0.13837 | 0.0 | 1.23 Other | | 0.02898 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345147 ave 345147 max 345147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345147 Ave neighs/atom = 86.2867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.010389607532, Press = 0.272029847759724 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 314.93247 -10415.046 0 -10252.254 251.70801 66759.236 27000 310.33709 -10415.156 0 -10254.74 51.635202 66772.624 Loop time of 12.7874 on 1 procs for 1000 steps with 4000 atoms Performance: 6.757 ns/day, 3.552 hours/ns, 78.202 timesteps/s 78.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.563 | 12.563 | 12.563 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034517 | 0.034517 | 0.034517 | 0.0 | 0.27 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17221 | 0.17221 | 0.17221 | 0.0 | 1.35 Other | | 0.01728 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345725 ave 345725 max 345725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345725 Ave neighs/atom = 86.4313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.932561735311, Press = -0.848054814698003 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 310.33709 -10415.156 0 -10254.74 51.635202 66772.624 28000 321.2906 -10412.504 0 -10246.425 -223.91022 66820.695 Loop time of 12.3961 on 1 procs for 1000 steps with 4000 atoms Performance: 6.970 ns/day, 3.443 hours/ns, 80.671 timesteps/s 85.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.172 | 12.172 | 12.172 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035866 | 0.035866 | 0.035866 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16998 | 0.16998 | 0.16998 | 0.0 | 1.37 Other | | 0.01788 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345483 ave 345483 max 345483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345483 Ave neighs/atom = 86.3708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.987486138973, Press = 0.610544076121935 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 321.2906 -10412.504 0 -10246.425 -223.91022 66820.695 29000 309.70132 -10408.571 0 -10248.482 693.5178 66771.157 Loop time of 12.1694 on 1 procs for 1000 steps with 4000 atoms Performance: 7.100 ns/day, 3.380 hours/ns, 82.173 timesteps/s 82.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.944 | 11.944 | 11.944 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04689 | 0.04689 | 0.04689 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 1.32 Other | | 0.01761 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345509 ave 345509 max 345509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345509 Ave neighs/atom = 86.3773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.017951909202, Press = -0.569008063662662 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 309.70132 -10408.571 0 -10248.482 693.5178 66771.157 30000 314.25395 -10416.165 0 -10253.723 -207.19184 66789.05 Loop time of 11.7991 on 1 procs for 1000 steps with 4000 atoms Performance: 7.323 ns/day, 3.278 hours/ns, 84.753 timesteps/s 81.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.605 | 11.605 | 11.605 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032473 | 0.032473 | 0.032473 | 0.0 | 0.28 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.13776 | 0.13776 | 0.13776 | 0.0 | 1.17 Other | | 0.02406 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345718 ave 345718 max 345718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345718 Ave neighs/atom = 86.4295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.067441221294, Press = 0.231095480335372 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 314.25395 -10416.165 0 -10253.723 -207.19184 66789.05 31000 322.95104 -10414.665 0 -10247.728 -273.37938 66816.172 Loop time of 13.5747 on 1 procs for 1000 steps with 4000 atoms Performance: 6.365 ns/day, 3.771 hours/ns, 73.666 timesteps/s 67.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.364 | 13.364 | 13.364 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03196 | 0.03196 | 0.03196 | 0.0 | 0.24 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15834 | 0.15834 | 0.15834 | 0.0 | 1.17 Other | | 0.02044 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345340 ave 345340 max 345340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345340 Ave neighs/atom = 86.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.092821016731, Press = -0.940658998545555 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 322.95104 -10414.665 0 -10247.728 -273.37938 66816.172 32000 308.9974 -10409.938 0 -10250.214 -272.58297 66843.843 Loop time of 12.6388 on 1 procs for 1000 steps with 4000 atoms Performance: 6.836 ns/day, 3.511 hours/ns, 79.122 timesteps/s 81.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.397 | 12.397 | 12.397 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035408 | 0.035408 | 0.035408 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18809 | 0.18809 | 0.18809 | 0.0 | 1.49 Other | | 0.01779 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345381 ave 345381 max 345381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345381 Ave neighs/atom = 86.3452 Neighbor list builds = 0 Dangerous builds = 0 66791.3899258791 ALL DONE Total wall time: 0:07:29 ... 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 256.55247 -10450.36 0 -10317.746 -819.54372 66513.277 33000 250.19602 -10444.148 0 -10314.819 1200.3857 66402.627 Loop time of 11.3964 on 1 procs for 1000 steps with 4000 atoms Performance: 7.581 ns/day, 3.166 hours/ns, 87.747 timesteps/s 82.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.209 | 11.209 | 11.209 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032968 | 0.032968 | 0.032968 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 1.07 Other | | 0.03242 | | | 0.28 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: 344637 ave 344637 max 344637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344637 Ave neighs/atom = 86.1593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.418332151177, Press = -0.958222485301719 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 250.19602 -10444.148 0 -10314.819 1200.3857 66402.627 34000 256.42596 -10449.725 0 -10317.175 844.72532 66383.473 Loop time of 9.75539 on 1 procs for 1000 steps with 4000 atoms Performance: 8.857 ns/day, 2.710 hours/ns, 102.507 timesteps/s 90.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5886 | 9.5886 | 9.5886 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031769 | 0.031769 | 0.031769 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11806 | 0.11806 | 0.11806 | 0.0 | 1.21 Other | | 0.01693 | | | 0.17 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: 345322 ave 345322 max 345322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345322 Ave neighs/atom = 86.3305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.45484217956, Press = 1.34947756481054 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 256.42596 -10449.725 0 -10317.175 844.72532 66383.473 35000 253.62112 -10445.682 0 -10314.582 -471.27568 66526.995 Loop time of 9.70107 on 1 procs for 1000 steps with 4000 atoms Performance: 8.906 ns/day, 2.695 hours/ns, 103.081 timesteps/s 91.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5128 | 9.5128 | 9.5128 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030847 | 0.030847 | 0.030847 | 0.0 | 0.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14139 | 0.14139 | 0.14139 | 0.0 | 1.46 Other | | 0.01604 | | | 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: 345322 ave 345322 max 345322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345322 Ave neighs/atom = 86.3305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.456734291097, Press = 1.50327748239174 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 253.62112 -10445.682 0 -10314.582 -471.27568 66526.995 36000 250.13369 -10446.729 0 -10317.432 -119.39139 66486.263 Loop time of 10.3501 on 1 procs for 1000 steps with 4000 atoms Performance: 8.348 ns/day, 2.875 hours/ns, 96.617 timesteps/s 90.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.159 | 10.159 | 10.159 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032673 | 0.032673 | 0.032673 | 0.0 | 0.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14104 | 0.14104 | 0.14104 | 0.0 | 1.36 Other | | 0.01715 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344879 ave 344879 max 344879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344879 Ave neighs/atom = 86.2198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.47517769552, Press = 0.424829857894775 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 250.13369 -10446.729 0 -10317.432 -119.39139 66486.263 37000 259.80401 -10445.436 0 -10311.14 643.7299 66437.412 Loop time of 10.0363 on 1 procs for 1000 steps with 4000 atoms Performance: 8.609 ns/day, 2.788 hours/ns, 99.638 timesteps/s 92.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8351 | 9.8351 | 9.8351 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048167 | 0.048167 | 0.048167 | 0.0 | 0.48 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1359 | 0.1359 | 0.1359 | 0.0 | 1.35 Other | | 0.01714 | | | 0.17 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: 345046 ave 345046 max 345046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345046 Ave neighs/atom = 86.2615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.509474371328, Press = 1.33989479533345 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 259.80401 -10445.436 0 -10311.14 643.7299 66437.412 38000 253.44126 -10449.405 0 -10318.398 -782.26066 66523.07 Loop time of 10.7297 on 1 procs for 1000 steps with 4000 atoms Performance: 8.052 ns/day, 2.980 hours/ns, 93.199 timesteps/s 86.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.55 | 10.55 | 10.55 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032548 | 0.032548 | 0.032548 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13006 | 0.13006 | 0.13006 | 0.0 | 1.21 Other | | 0.01705 | | | 0.16 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: 345404 ave 345404 max 345404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345404 Ave neighs/atom = 86.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.522985158194, Press = 1.58748416232071 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 253.44126 -10449.405 0 -10318.398 -782.26066 66523.07 39000 257.34849 -10448.09 0 -10315.064 -927.21756 66548.573 Loop time of 9.81184 on 1 procs for 1000 steps with 4000 atoms Performance: 8.806 ns/day, 2.726 hours/ns, 101.918 timesteps/s 95.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------------------------------------------------------------------------ Pair | 10.097 | 10.097 | 10.097 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034653 | 0.034653 | 0.034653 | 0.0 | 0.34 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12675 | 0.12675 | 0.12675 | 0.0 | 1.23 Other | | 0.01748 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345277 ave 345277 max 345277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345277 Ave neighs/atom = 86.3192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.323956647237, Press = -1.44962016673277 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 299.25846 -10421.473 0 -10266.783 -778.93249 66784.566 40000 297.45857 -10428.152 0 -10274.393 -309.12337 66691.135 Loop time of 11.3815 on 1 procs for 1000 steps with 4000 atoms Performance: 7.591 ns/day, 3.162 hours/ns, 87.862 timesteps/s 86.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.154 | 11.154 | 11.154 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054512 | 0.054512 | 0.054512 | 0.0 | 0.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15517 | 0.15517 | 0.15517 | 0.0 | 1.36 Other | | 0.01752 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345082 ave 345082 max 345082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345082 Ave neighs/atom = 86.2705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.337557226681, Press = -0.604286944048378 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 297.45857 -10428.152 0 -10274.393 -309.12337 66691.135 41000 290.96159 -10429.777 0 -10279.376 -319.10669 66668.632 Loop time of 11.5273 on 1 procs for 1000 steps with 4000 atoms Performance: 7.495 ns/day, 3.202 hours/ns, 86.751 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 | 11.3 | 11.3 | 11.3 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035006 | 0.035006 | 0.035006 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14913 | 0.14913 | 0.14913 | 0.0 | 1.29 Other | | 0.04359 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345230 ave 345230 max 345230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345230 Ave neighs/atom = 86.3075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.323379960836, Press = -1.0182552277096 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 290.96159 -10429.777 0 -10279.376 -319.10669 66668.632 42000 295.27806 -10423.848 0 -10271.216 35.436589 66685.623 Loop time of 10.3177 on 1 procs for 1000 steps with 4000 atoms Performance: 8.374 ns/day, 2.866 hours/ns, 96.921 timesteps/s 89.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.133 | 10.133 | 10.133 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033424 | 0.033424 | 0.033424 | 0.0 | 0.32 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.13456 | 0.13456 | 0.13456 | 0.0 | 1.30 Other | | 0.01654 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345125 ave 345125 max 345125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345125 Ave neighs/atom = 86.2812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.274219105452, Press = -0.889172864833407 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 295.27806 -10423.848 0 -10271.216 35.436589 66685.623 43000 291.20244 -10427.416 0 -10276.89 -236.85238 66683.643 Loop time of 9.57874 on 1 procs for 1000 steps with 4000 atoms Performance: 9.020 ns/day, 2.661 hours/ns, 104.398 timesteps/s 92.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4194 | 9.4194 | 9.4194 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031272 | 0.031272 | 0.031272 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11219 | 0.11219 | 0.11219 | 0.0 | 1.17 Other | | 0.0159 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345174 ave 345174 max 345174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345174 Ave neighs/atom = 86.2935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.241324874807, Press = -1.17821740011113 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 291.20244 -10427.416 0 -10276.89 -236.85238 66683.643 44000 290.52492 -10424.486 0 -10274.31 -610.93835 66742.024 Loop time of 9.03872 on 1 procs for 1000 steps with 4000 atoms Performance: 9.559 ns/day, 2.511 hours/ns, 110.635 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8762 | 8.8762 | 8.8762 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031363 | 0.031363 | 0.031363 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11504 | 0.11504 | 0.11504 | 0.0 | 1.27 Other | | 0.01605 | | | 0.18 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: 345166 ave 345166 max 345166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345166 Ave neighs/atom = 86.2915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.269191757828, Press = -1.4118 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 252.8439 -10444.969 0 -10314.271 -191.15343 66501.513 45000 255.28857 -10448.78 0 -10316.819 417.53551 66424.681 Loop time of 9.80824 on 1 procs for 1000 steps with 4000 atoms Performance: 8.809 ns/day, 2.725 hours/ns, 101.955 timesteps/s 91.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6474 | 9.6474 | 9.6474 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031112 | 0.031112 | 0.031112 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11298 | 0.11298 | 0.11298 | 0.0 | 1.15 Other | | 0.01678 | | | 0.17 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: 345117 ave 345117 max 345117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345117 Ave neighs/atom = 86.2793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.403412917781, Press = 1.02630898088611 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 255.28857 -10448.78 0 -10316.819 417.53551 66424.681 46000 247.82129 -10449.095 0 -10320.993 82.888361 66446.389 Loop time of 10.5484 on 1 procs for 1000 steps with 4000 atoms Performance: 8.191 ns/day, 2.930 hours/ns, 94.801 timesteps/s 87.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.366 | 10.366 | 10.366 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032126 | 0.032126 | 0.032126 | 0.0 | 0.30 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1336 | 0.1336 | 0.1336 | 0.0 | 1.27 Other | | 0.01637 | | | 0.16 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: 344942 ave 344942 max 344942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344942 Ave neighs/atom = 86.2355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.381331536843, Press = 1.01250550478017 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 247.82129 -10449.095 0 -10320.993 82.888361 66446.389 47000 253.56914 -10447.727 0 -10316.654 -603.73288 66520.092 Loop time of 10.5837 on 1 procs for 1000 steps with 4000 atoms Performance: 8.163 ns/day, 2.940 hours/ns, 94.484 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.389 | 10.389 | 10.389 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036374 | 0.036374 | 0.036374 | 0.0 | 0.34 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.13953 | 0.13953 | 0.13953 | 0.0 | 1.32 Other | | 0.01841 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344746 ave 344746 max 344746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344746 Ave neighs/atom = 86.1865 Neighbor list builds = 0 Dangerous builds = 0 66470.3275187137 ALL DONE Total wall time: 0:09:46