LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.90581 2.90581 2.90581 Created orthogonal box = (0 0 0) to (29.0581 29.0581 29.0581) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.4079 ghost atom cutoff = 11.4079 binsize = 5.70395, bins = 6 6 6 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) = 6.214 | 6.214 | 6.214 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -18855.817 0 -18780.07 3297.5868 24535.854 1000 317.80401 -19158.104 0 -19075.986 1400.6623 24389.434 Loop time of 16.2176 on 1 procs for 1000 steps with 2000 atoms Performance: 5.328 ns/day, 4.505 hours/ns, 61.661 timesteps/s 49.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.841 | 15.841 | 15.841 | 0.0 | 97.68 Neigh | 0.13621 | 0.13621 | 0.13621 | 0.0 | 0.84 Comm | 0.065675 | 0.065675 | 0.065675 | 0.0 | 0.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1618 | 0.1618 | 0.1618 | 0.0 | 1.00 Other | | 0.01289 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709927 ave 709927 max 709927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709927 Ave neighs/atom = 354.964 Neighbor list builds = 3 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) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 317.80401 -19158.104 0 -19075.986 1400.6623 24389.434 2000 253.01608 -19166.646 0 -19101.269 -4138.5622 24393.365 Loop time of 12.7592 on 1 procs for 1000 steps with 2000 atoms Performance: 6.772 ns/day, 3.544 hours/ns, 78.375 timesteps/s 59.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.564 | 12.564 | 12.564 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049929 | 0.049929 | 0.049929 | 0.0 | 0.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10799 | 0.10799 | 0.10799 | 0.0 | 0.85 Other | | 0.03694 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710015 ave 710015 max 710015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710015 Ave neighs/atom = 355.007 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) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 253.01608 -19166.646 0 -19101.269 -4138.5622 24393.365 3000 298.68388 -19172.46 0 -19095.283 4786.8383 24370.482 Loop time of 12.9293 on 1 procs for 1000 steps with 2000 atoms Performance: 6.682 ns/day, 3.591 hours/ns, 77.344 timesteps/s 54.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.807 | 12.807 | 12.807 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03238 | 0.03238 | 0.03238 | 0.0 | 0.25 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.083339 | 0.083339 | 0.083339 | 0.0 | 0.64 Other | | 0.0123 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709278 ave 709278 max 709278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709278 Ave neighs/atom = 354.639 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) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 358.17924 -19171.512 0 -19078.962 5284.6569 24368.571 4000 326.09149 -19168.303 0 -19084.044 5681.2918 24370.688 Loop time of 13.368 on 1 procs for 1000 steps with 2000 atoms Performance: 6.463 ns/day, 3.713 hours/ns, 74.806 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 | 13.157 | 13.157 | 13.157 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05215 | 0.05215 | 0.05215 | 0.0 | 0.39 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.10595 | 0.10595 | 0.10595 | 0.0 | 0.79 Other | | 0.05238 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9420 ave 9420 max 9420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710053 ave 710053 max 710053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710053 Ave neighs/atom = 355.026 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) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 326.09149 -19168.303 0 -19084.044 5681.2918 24370.688 5000 324.30892 -19167.372 0 -19083.573 -4979.843 24397.555 Loop time of 13.2535 on 1 procs for 1000 steps with 2000 atoms Performance: 6.519 ns/day, 3.682 hours/ns, 75.452 timesteps/s 55.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.148 | 13.148 | 13.148 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031526 | 0.031526 | 0.031526 | 0.0 | 0.24 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.061691 | 0.061691 | 0.061691 | 0.0 | 0.47 Other | | 0.0123 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709792 ave 709792 max 709792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709792 Ave neighs/atom = 354.896 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.945105052513, Press = -574.348021052045 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 324.30892 -19167.372 0 -19083.573 -4979.843 24397.555 6000 334.14775 -19167.818 0 -19081.477 -2207.8217 24390.898 Loop time of 14.6921 on 1 procs for 1000 steps with 2000 atoms Performance: 5.881 ns/day, 4.081 hours/ns, 68.064 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 | 14.488 | 14.488 | 14.488 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06118 | 0.06118 | 0.06118 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1309 | 0.1309 | 0.1309 | 0.0 | 0.89 Other | | 0.01203 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9414 ave 9414 max 9414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 708536 ave 708536 max 708536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708536 Ave neighs/atom = 354.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.411944677186, Press = -52.8425324170407 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 334.14775 -19167.818 0 -19081.477 -2207.8217 24390.898 7000 329.68793 -19170.327 0 -19085.139 -1501.8961 24387.132 Loop time of 13.5327 on 1 procs for 1000 steps with 2000 atoms Performance: 6.385 ns/day, 3.759 hours/ns, 73.895 timesteps/s 53.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.374 | 13.374 | 13.374 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059573 | 0.059573 | 0.059573 | 0.0 | 0.44 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.086596 | 0.086596 | 0.086596 | 0.0 | 0.64 Other | | 0.01217 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709161 ave 709161 max 709161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709161 Ave neighs/atom = 354.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.070987795071, Press = -27.0934451371942 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 329.68793 -19170.327 0 -19085.139 -1501.8961 24387.132 8000 342.45284 -19168.632 0 -19080.145 -1852.0494 24389.401 Loop time of 12.649 on 1 procs for 1000 steps with 2000 atoms Performance: 6.831 ns/day, 3.514 hours/ns, 79.058 timesteps/s 59.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.47 | 12.47 | 12.47 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032651 | 0.032651 | 0.032651 | 0.0 | 0.26 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.1343 | 0.1343 | 0.1343 | 0.0 | 1.06 Other | | 0.01234 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709003 ave 709003 max 709003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709003 Ave neighs/atom = 354.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.056233873821, Press = -11.0989743754758 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 342.45284 -19168.632 0 -19080.145 -1852.0494 24389.401 9000 333.0765 -19170.01 0 -19083.946 -4267.8545 24393.892 Loop time of 13.6035 on 1 procs for 1000 steps with 2000 atoms Performance: 6.351 ns/day, 3.779 hours/ns, 73.511 timesteps/s 55.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.381 | 13.381 | 13.381 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085726 | 0.085726 | 0.085726 | 0.0 | 0.63 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.099142 | 0.099142 | 0.099142 | 0.0 | 0.73 Other | | 0.03748 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709358 ave 709358 max 709358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709358 Ave neighs/atom = 354.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.957463492193, Press = -14.7757780518914 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 333.0765 -19170.01 0 -19083.946 -4267.8545 24393.892 10000 333.87329 -19168.951 0 -19082.681 394.79551 24383.727 Loop time of 11.3501 on 1 procs for 1000 steps with 2000 atoms Performance: 7.612 ns/day, 3.153 hours/ns, 88.105 timesteps/s 63.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.194 | 11.194 | 11.194 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043208 | 0.043208 | 0.043208 | 0.0 | 0.38 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.097424 | 0.097424 | 0.097424 | 0.0 | 0.86 Other | | 0.01528 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 708762 ave 708762 max 708762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708762 Ave neighs/atom = 354.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.46291023381, Press = -19.4513642865908 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 333.87329 -19168.951 0 -19082.681 394.79551 24383.727 11000 333.38971 -19168.444 0 -19082.299 4663.1624 24373.091 Loop time of 10.1362 on 1 procs for 1000 steps with 2000 atoms Performance: 8.524 ns/day, 2.816 hours/ns, 98.656 timesteps/s 76.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9979 | 9.9979 | 9.9979 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041029 | 0.041029 | 0.041029 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.073478 | 0.073478 | 0.073478 | 0.0 | 0.72 Other | | 0.02376 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709245 ave 709245 max 709245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709245 Ave neighs/atom = 354.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.393682149448, Press = -0.095216148961983 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 333.38971 -19168.444 0 -19082.299 4663.1624 24373.091 12000 329.40417 -19170.882 0 -19085.767 -5046.6051 24394.234 Loop time of 13.5763 on 1 procs for 1000 steps with 2000 atoms Performance: 6.364 ns/day, 3.771 hours/ns, 73.658 timesteps/s 57.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.418 | 13.418 | 13.418 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046269 | 0.046269 | 0.046269 | 0.0 | 0.34 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.088189 | 0.088189 | 0.088189 | 0.0 | 0.65 Other | | 0.02418 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709804 ave 709804 max 709804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709804 Ave neighs/atom = 354.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.278120062819, Press = 6.64184736358885 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 329.40417 -19170.882 0 -19085.767 -5046.6051 24394.234 13000 328.93081 -19166.736 0 -19081.743 -6428.4528 24400.925 Loop time of 12.0989 on 1 procs for 1000 steps with 2000 atoms Performance: 7.141 ns/day, 3.361 hours/ns, 82.652 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 | 11.943 | 11.943 | 11.943 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051622 | 0.051622 | 0.051622 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.07886 | 0.07886 | 0.07886 | 0.0 | 0.65 Other | | 0.02516 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 708742 ave 708742 max 708742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708742 Ave neighs/atom = 354.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.400164827152, Press = -14.7684094890121 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 328.93081 -19166.736 0 -19081.743 -6428.4528 24400.925 14000 340.83273 -19168.47 0 -19080.402 2932.2371 24377.529 Loop time of 10.5431 on 1 procs for 1000 steps with 2000 atoms Performance: 8.195 ns/day, 2.929 hours/ns, 94.849 timesteps/s 69.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.402 | 10.402 | 10.402 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042625 | 0.042625 | 0.042625 | 0.0 | 0.40 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.086401 | 0.086401 | 0.086401 | 0.0 | 0.82 Other | | 0.01235 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 708646 ave 708646 max 708646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708646 Ave neighs/atom = 354.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.480701663159, Press = -4.77048175475329 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 340.83273 -19168.47 0 -19080.402 2932.2371 24377.529 15000 330.49291 -19168.412 0 -19083.016 376.45025 24383.745 Loop time of 11.6334 on 1 procs for 1000 steps with 2000 atoms Performance: 7.427 ns/day, 3.232 hours/ns, 85.959 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.517 | 11.517 | 11.517 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040992 | 0.040992 | 0.040992 | 0.0 | 0.35 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.062651 | 0.062651 | 0.062651 | 0.0 | 0.54 Other | | 0.0126 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709362 ave 709362 max 709362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709362 Ave neighs/atom = 354.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.720854141371, Press = -0.82530365927321 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 330.49291 -19168.412 0 -19083.016 376.45025 24383.745 16000 334.78255 -19170.462 0 -19083.957 -1764.2751 24388.028 Loop time of 14.9274 on 1 procs for 1000 steps with 2000 atoms Performance: 5.788 ns/day, 4.146 hours/ns, 66.991 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 | 14.669 | 14.669 | 14.669 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087731 | 0.087731 | 0.087731 | 0.0 | 0.59 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12225 | 0.12225 | 0.12225 | 0.0 | 0.82 Other | | 0.04864 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709324 ave 709324 max 709324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709324 Ave neighs/atom = 354.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.824183810492, Press = -2.82091731041945 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 334.78255 -19170.462 0 -19083.957 -1764.2751 24388.028 17000 332.66201 -19169.947 0 -19083.99 -8189.2263 24402.812 Loop time of 14.09 on 1 procs for 1000 steps0 atoms Performance: 5.781 ns/day, 4.152 hours/ns, 66.909 timesteps/s 50.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.714 | 14.714 | 14.714 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077958 | 0.077958 | 0.077958 | 0.0 | 0.52 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.1412 | 0.1412 | 0.1412 | 0.0 | 0.94 Other | | 0.01258 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710364 ave 710364 max 710364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710364 Ave neighs/atom = 355.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.685764278818, Press = -1.96529870634129 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 271.02383 -19179.222 0 -19109.192 588.07157 24373.014 18000 269.98714 -19177.918 0 -19108.156 -4498.9242 24386.489 Loop time of 14.9746 on 1 procs for 1000 steps with 2000 atoms Performance: 5.770 ns/day, 4.160 hours/ns, 66.780 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 | 14.783 | 14.783 | 14.783 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065147 | 0.065147 | 0.065147 | 0.0 | 0.44 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.10943 | 0.10943 | 0.10943 | 0.0 | 0.73 Other | | 0.01685 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709949 ave 709949 max 709949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709949 Ave neighs/atom = 354.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.645343411596, Press = -2.41335530633793 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 269.98714 -19177.918 0 -19108.156 -4498.9242 24386.489 19000 271.19972 -19177.526 0 -19107.451 -5074.4134 24388.252 Loop time of 14.6478 on 1 procs for 1000 steps with 2000 atoms Performance: 5.899 ns/day, 4.069 hours/ns, 68.270 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.446 | 14.446 | 14.446 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032977 | 0.032977 | 0.032977 | 0.0 | 0.23 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.13956 | 0.13956 | 0.13956 | 0.0 | 0.95 Other | | 0.02927 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709291 ave 709291 max 709291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709291 Ave neighs/atom = 354.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.423361924533, Press = 2.18952530310378 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 271.19972 -19177.526 0 -19107.451 -5074.4134 24388.252 20000 267.03177 -19177.599 0 -19108.6 -963.72995 24378.482 Loop time of 13.8995 on 1 procs for 1000 steps with 2000 atoms Performance: 6.216 ns/day, 3.861 hours/ns, 71.945 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.706 | 13.706 | 13.706 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10678 | 0.10678 | 0.10678 | 0.0 | 0.77 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.070484 | 0.070484 | 0.070484 | 0.0 | 0.51 Other | | 0.01593 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709203 ave 709203 max 709203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709203 Ave neighs/atom = 354.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396422189227, Press = 8.84916737393491 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 267.03177 -19177.599 0 -19108.6 -963.72995 24378.482 21000 275.72125 -19176.61 0 -19105.366 6396.3777 24361.282 Loop time of 13.8534 on 1 procs for 1000 steps with 2000 atoms Performance: 6.237 ns/day, 3.848 hours/ns, 72.185 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.699 | 13.699 | 13.699 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043029 | 0.043029 | 0.043029 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.086291 | 0.086291 | 0.086291 | 0.0 | 0.62 Other | | 0.02489 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709770 ave 709770 max 709770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709770 Ave neighs/atom = 354.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.425343606771, Press = 4.66876368215484 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 275.72125 -19176.61 0 -19105.366 6396.3777 24361.282 22000 271.06864 -19178.635 0 -19108.593 1915.7152 24370.321 Loop time of 13.9872 on 1 procs for 1000 steps with 2000 atoms Performance: 6.177 ns/day, 3.885 hours/ns, 71.494 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.816 | 13.816 | 13.816 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055428 | 0.055428 | 0.055428 | 0.0 | 0.40 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.090361 | 0.090361 | 0.090361 | 0.0 | 0.65 Other | | 0.02537 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9404 ave 9404 max 9404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neigh0 0 0 Neighs: 708264 ave 708264 max 708264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708264 Ave neighs/atom = 354.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.447237699629, Press = -7.07069270401503 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 337.11129 -19169.529 0 -19082.423 6531.7922 24368.718 23000 334.98436 -19169.789 0 -19083.232 3816.1752 24375.003 Loop time of 14.5401 on 1 procs for 1000 steps with 2000 atoms Performance: 5.942 ns/day, 4.039 hours/ns, 68.775 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 | 14.368 | 14.368 | 14.368 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046147 | 0.046147 | 0.046147 | 0.0 | 0.32 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.11358 | 0.11358 | 0.11358 | 0.0 | 0.78 Other | | 0.01268 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709557 ave 709557 max 709557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709557 Ave neighs/atom = 354.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.396177046022, Press = 1.33452690792516 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 334.98436 -19169.789 0 -19083.232 3816.1752 24375.003 24000 332.99934 -19167.894 0 -19081.85 -2320.0316 24391.088 Loop time of 11.5245 on 1 procs for 1000 steps with 2000 atoms Performance: 7.497 ns/day, 3.201 hours/ns, 86.772 timesteps/s 66.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.394 | 11.394 | 11.394 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053955 | 0.053955 | 0.053955 | 0.0 | 0.47 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.063861 | 0.063861 | 0.063861 | 0.0 | 0.55 Other | | 0.01274 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709412 ave 709412 max 709412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709412 Ave neighs/atom = 354.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.474323368598, Press = 0.210349274571528 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 332.99934 -19167.894 0 -19081.85 -2320.0316 24391.088 25000 332.01133 -19166.656 0 -19080.868 -2605.5839 24393.007 Loop time of 10.3528 on 1 procs for 1000 steps with 2000 atoms Performance: 8.346 ns/day, 2.876 hours/ns, 96.592 timesteps/s 73.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.22 | 10.22 | 10.22 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032878 | 0.032878 | 0.032878 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.084929 | 0.084929 | 0.084929 | 0.0 | 0.82 Other | | 0.01467 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709064 ave 709064 max 709064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709064 Ave neighs/atom = 354.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.474657758231, Press = -3.72285064265973 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 332.01133 -19166.656 0 -19080.868 -2605.5839 24393.007 26000 330.71909 -19168.494 0 -19083.039 3171.7213 24377.636 Loop time of 12.9183 on 1 procs for 1000 steps with 2000 atoms Performance: 6.688 ns/day, 3.588 hours/ns, 77.410 timesteps/s 58.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.736 | 12.736 | 12.736 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04981 | 0.04981 | 0.04981 | 0.0 | 0.39 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10407 | 0.10407 | 0.10407 | 0.0 | 0.81 Other | | 0.02862 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 708933 ave 708933 max 708933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708933 Ave neighs/atom = 354.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.613924515698, Press = -1.91082783815171 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 330.71909 -19168.494 0 -19083.039 3171.7213 24377.636 27000 332.34523 -19169.423 0 -19083.548 -3266.2055 24392.045 Loop time of 11.3734 on 1 procs for 1000 steps with 2000 atoms Performance: 7.597 ns/day, 3.159 hours/ns, 87.924 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 | 11.182 | 11.182 | 11.182 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062985 | 0.062985 | 0.062985 | 0.0 | 0.55 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.11545 | 0.11545 | 0.11545 | 0.0 | 1.02 Other | | 0.01296 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709436 ave 709436 max 709436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709436 Ave neighs/atom = 354.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.658714083387, Press = -1.1045697677976 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 332.34523 -19169.423 0 -19083.548 -3266.2055 24392.045 28000 326.29887 -19169.958 0 -19085.646 -1019.3558 24386.007 Loop time of 12.124 on 1 procs for 1000 steps with 2000 atoms Performance: 7.126 ns/day, 3.368 hours/ns, 82.481 timesteps/s 59.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.958 | 11.958 | 11.958 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043167 | 0.043167 | 0.043167 | 0.0 | 0.36 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.11016 | 0.11016 | 0.11016 | 0.0 | 0.91 Other | | 0.01224 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9406 ave 9406 max 9406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 708751 ave 708751 max 708751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708751 Ave neighs/atom = 354.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.713095072214, Press = -4.04155457377686 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 326.29887 -19169.958 0 -19085.646 -1019.3558 24386.007 29000 334.03178 -19169.459 0 -19083.148 3781.6287 24375.045 Loop time of 12.7409 on 1 procs for 1000 steps with 2000 atoms Performance: 6.781 ns/day, 3.539 hours/ns, 78.488 timesteps/s 56.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.536 | 12.536 | 12.536 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034785 | 0.034785 | 0.034785 | 0.0 | 0.27 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.14176 | 0.14176 | 0.14176 | 0.0 | 1.11 Other | | 0.02823 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709369 ave 709369 max 709369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709369 Ave neighs/atom = 354.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.677078494806, Press = -1.4005763964009 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 334.03178 -19169.459 0 -19083.148 3781.6287 24375.045 30000 329.87237 -19168.397 0 -19083.161 -375.64162 24385.152 Loop time of 10.9228 on 1 procs for 1000 steps with 2000 atoms Performance: 7.910 ns/day, 3.034 hours/ns, 91.552 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 | 10.764 | 10.764 | 10.764 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056962 | 0.056962 | 0.056962 | 0.0 | 0.52 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.089352 | 0.089352 | 0.089352 | 0.0 | 0.82 Other | | 0.01252 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709590 ave 709590 max 709590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709590 Ave neighs/atom = 354.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.675186513968, Press = 1.88959599804376 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 329.87237 -19168.397 0 -19083.161 -375.64162 24385.152 31000 322.26244 -19168.125 0 -19084.856 -8138.033 24404.545 Loop time of 11.4278 on 1 procs for 1000 steps with 2000 atoms Performance: 7.561 ns/day, 3.174 hours/ns, 87.506 timesteps/s 68.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.25 | 11.25 | 11.25 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062497 | 0.062497 | 0.062497 | 0.0 | 0.55 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.10242 | 0.10242 | 0.10242 | 0.0 | 0.90 Other | | 0.01268 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709414 ave 709414 max 709414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709414 Ave neighs/atom = 354.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.550137995351, Press = -3.31244120727349 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 322.26244 -19168.125 0 -19084.856 -8138.033 24404.545 32000 334.04241 -19170.243 0 -19083.93 2363.9495 24377.166 Loop time of 11.8426 on 1 procs for 1000 steps with 2000 atoms Performance: 7.296 ns/day, 3.290 hours/ns, 84.441 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 | 11.684 | 11.684 | 11.684 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0314 | 0.0314 | 0.0314 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11531 | 0.11531 | 0.11531 | 0.0 | 0.97 Other | | 0.01224 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 708676 ave 708676 max 708676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708676 Ave neighs/atom = 354.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.508727606168, Press = -2.7777085227939 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 334.04241 -19170.243 0 -19083.93 2363.9495 24377.166 33000 331.78713 -19169.383 0 -19083.652 2107.4643 24379.131 Loop time of 10.978 on 1 procs for 1000 steps with 2000 atoms Performance: 7.870 ns/day, 3.049 hours/ns, 91.091 timesteps/s 68.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.848 | 10.848 | 10.848 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033046 | 0.033046 | 0.033046 | 0.0 | 0.30 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.083453 | 0.083453 | 0.083453 | 0.0 | 0.76 Other | | 0.01312 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709512 ave 709512 max 709512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709512 Ave neighs/atom = 354.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.385741005696, Press = 0.766404173628561 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 331.78713 -19169.383 0 -19083.652 2107.4643 24379.131 34000 328.09275 -19169.892 0 -19085.115 -5947.9892 24398.283 Loop time of 13.3694 on 1 procs for 1000 steps with 2000 atoms Performance: 6.463 ns/day, 3.714 hours/ns, 74.798 timesteps/s 56.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.22 | 13.22 | 13.22 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066605 | 0.066605 | 0.066605 | 0.0 | 0.50 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.066058 | 0.066058 | 0.066058 | 0.0 | 0.49 Other | | 0.01649 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709332 ave 709332 max 709332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709332 Ave neighs/atom = 354.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.391326548715, Press = -1.52385765377076 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 328.09275 -19169.892 0 -19085.115 -5947.9892 24398.283 35000 335.73728 -19167.006 0 -19080.255 1321.1864 24382.46 Loop time of 11.1052 on 1 procs for 1000 steps with 2000 atoms Performance: 7.780 ns/day, 3.085 hours/ns, 90.048 timesteps/s 68.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.96 | 10.96 | 10.96 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042074 | 0.042074 | 0.042074 | 0.0 | 0.38 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.090796 | 0.090796 | 0.090796 | 0.0 | 0.82 Other | | 0.01261 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 708801 ave 708801 max 708801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708801 Ave neighs/atom = 354.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.341756202925, Press = -3.97093292612393 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 335.73728 -19167.006 0 -19080.255 1321.1864 24382.46 36000 332.03154 -19169.969 0 -19084.175 4627.2743 24372.171 Loop time of 9.68379 on 1 procs for 1000 steps with 2000 atoms Performance: 8.922 ns/day, 2.690 hours/ns, 103.265 timesteps/s 74.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5653 | 9.5653 | 9.5653 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042853 | 0.042853 | 0.042853 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.063306 | 0.063306 | 0.063306 | 0.0 | 0.65 Other | | 0.01233 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709187 ave 709187 max 709187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709187 Ave neighs/atom = 354.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.299744433903, Press = -0.299153786183289 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 332.03154 -19169.969 0 -19084.175 4627.2743 24372.171 37000 331.9338 -19166.932 0 -19081.163 -585.46322 24386.818 Loop time of 9.48625 on 1 procs for 1000 steps with 2000 atoms Performance: 9.108 ns/day, 2.635 hours/ns, 105.416 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 | 9.3524 | 9.3524 | 9.3524 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032908 | 0.032908 | 0.032908 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.087995 | 0.087995 | 0.087995 | 0.0 | 0.93 Other | | 0.0129 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709644 ave 709644 max 709644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709644 Ave neighs/atom = 354.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.230518702608, Press = 0.353861551946939 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 331.9338 -19166.932 0 -19081.163 -585.46322 24386.818 38000 322.15702 -19171.057 0 -19087.815 -1566.1384 24385.53 Loop time of 9.00206 on 1 procs for 1000 steps with 2000 atoms Performance: 9.598 ns/day, 2.501 hours/ns, 111.086 timesteps/s 81.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.889 | 8.889 | 8.889 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040375 | 0.040375 | 0.040375 | 0.0 | 0.45 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.060236 | 0.060236 | 0.060236 | 0.0 | 0.67 Other | | 0.01243 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709273 ave 709273 max 709273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709273 Ave neighs/atom = 354.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.17236555503, Press = -1.39960578991919 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 322.15702 -19171.057 0 -19087.815 -1566.1384 24385.53 39000 333.62184 -19167.99 0 -19081.785 2123.7889 24379.532 Loop time of 8.97842 on 1 procs for 1000 steps with 2000 atoms Performance: 9.623 ns/day, 2.494 hours/ns, 111.378 timesteps/s 81.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8554 | 8.8554 | 8.8554 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039947 | 0.039947 | 0.039947 | 0.0 | 0.44 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.059483 | 0.059483 | 0.059483 | 0.0 | 0.66 Other | | 0.02355 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709176 ave 709176 max 709176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709176 Ave neighs/atom = 354.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.111848102708, Press = -1.28894141834759 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 333.62184 -19167.99 0 -19081.785 2123.7889 24379.532 40000 328.38339 -19169.223 0 -19084.371 341.61887 24383.025 Loop time of 9.57702 on 1 procs for 1000 steps with 2000 atoms Performance: 9.022 ns/day, 2.660 hours/ns, 104.417 timesteps/s 79.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4549 | 9.4549 | 9.4549 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036015 | 0.036015 | 0.036015 | 0.0 | 0.38 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.073204 | 0.073204 | 0.073204 | 0.0 | 0.76 Other | | 0.01289 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709443 ave 709443 max 709443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709443 Ave neighs/atom = 354.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.106149421722, Press = -0.816944878816664 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 328.38339 -19169.223 0 -19084.371 341.61887 24383.025 41000 332.55807 -19168.336 0 -19082.406 -225.77071 24384.603 Loop time of 9.50464 on 1 procs for 1000 steps with 2000 atoms Performance: 9.090 ns/day, 2.640 hours/ns, 105.212 timesteps/s 80.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3577 | 9.3577 | 9.3577 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05198 | 0.05198 | 0.05198 | 0.0 | 0.55 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.076474 | 0.076474 | 0.076474 | 0.0 | 0.80 Other | | 0.0185 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709157 ave 709157 max 709157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709157 Ave neighs/atom = 354.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.197318235516, Press = -0.964153045128386 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 332.55807 -19168.336 0 -19082.406 -225.77071 24384.603 42000 328.17013 -19166.196 0 -19081.399 -3238.3106 24394.151 Loop time of 9.40226 on 1 procs for 1000 steps with 2000 atoms Performance: 9.189 ns/day, 2.612 hours/ns, 106.357 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 | 9.2794 | 9.2794 | 9.2794 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043657 | 0.043657 | 0.043657 | 0.0 | 0.46 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.066481 | 0.066481 | 0.066481 | 0.0 | 0.71 Other | | 0.01273 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709193 ave 709193 max 709193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709193 Ave neighs/atom = 354.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.197754381194, Press = -1.01963948000904 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 328.17013 -19166.196 0 -19081.399 -3238.3106 24394.151 43000 334.03145 -19168.435 0 -19082.125 -1949.5875 24389.985 Loop time of 8.8892 on 1 procs for 1000 steps with 2000 atoms Performance: 9.720 ns/day, 2.469 hours/ns, 112.496 timesteps/s 84.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7452 | 8.7452 | 8.7452 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05453 | 0.05453 | 0.05453 | 0.0 | 0.61 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.077162 | 0.077162 | 0.077162 | 0.0 | 0.87 Other | | 0.01226 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9406 ave 9406 max 9406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709131 ave 709131 max 709131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709131 Ave neighs/atom = 354.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.282499652765, Press = -4.23246047618877 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 334.03145 -19168.435 0 -19082.125 -1949.5875 24389.985 44000 337.9815 -19170.066 0 -19082.735 6704.8605 24366.723 Loop time of 9.55508 on 1 procs for 1000 steps with 2000 atoms Performance: 9.042 ns/day, 2.654 hours/ns, 104.656 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 | 9.4435 | 9.4435 | 9.4435 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0339 | 0.0339 | 0.0339 | 0.0 | 0.35 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.064943 | 0.064943 | 0.064943 | 0.0 | 0.68 Other | | 0.01275 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709139 ave 709139 max 709139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709139 Ave neighs/atom = 354.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.274023548818, Press = -0.818164126818638 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 337.9815 -19170.066 0 -19082.735 6704.8605 24366.723 45000 314.90716 -19170.334 0 -19088.965 -147.88692 24382.417 Loop time of 9.68434 on 1 procs for 1000 steps with 2000 atoms Performance: 8.922 ns/day, 2.690 hours/ns, 103.259 timesteps/s 78.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5507 | 9.5507 | 9.5507 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032744 | 0.032744 | 0.032744 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.06334 | 0.06334 | 0.06334 | 0.0 | 0.65 Other | | 0.03755 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709824 ave 709824 max 709824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709824 Ave neighs/atom = 354.912 Neighbor list builds = 0 Dangerous builds = 0 24384.352542129 ALL DONE Total wall time: 0:08:58 e : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 316.24778 -19163.663 0 -19081.947 -15223.797 24422.719 46000 315.20369 -19164.903 0 -19083.457 -257.50092 24386.19 Loop time of 9.2809 on 1 procs for 1000 steps with 2000 atoms Performance: 9.309 ns/day, 2.578 hours/ns, 107.748 timesteps/s 77.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1502 | 9.1502 | 9.1502 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056258 | 0.056258 | 0.056258 | 0.0 | 0.61 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.062002 | 0.062002 | 0.062002 | 0.0 | 0.67 Other | | 0.01241 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709089 ave 709089 max 709089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709089 Ave neighs/atom = 354.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874060203902, Press = 4.8143621827246 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 315.20369 -19164.903 0 -19083.457 -257.50092 24386.19 47000 309.90609 -19163.929 0 -19083.852 6497.9125 24370.695 Loop time of 9.10248 on 1 procs for 1000 steps with 2000 atoms Performance: 9.492 ns/day, 2.528 hours/ns, 109.860 timesteps/s 78.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9598 | 8.9598 | 8.9598 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050583 | 0.050583 | 0.050583 | 0.0 | 0.56 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.079769 | 0.079769 | 0.079769 | 0.0 | 0.88 Other | | 0.01234 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710037 ave 710037 max 710037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710037 Ave neighs/atom = 355.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.789056997257, Press = 3.22712801158247 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 309.90609 -19163.929 0 -19083.852 6497.9125 24370.695 48000 315.49377 -19163.728 0 -19082.207 -76.558273 24386.146 Loop time of 9.00553 on 1 procs for 1000 steps with 2000 atoms Performance: 9.594 ns/day, 2.502 hours/ns, 111.043 timesteps/s 81.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8692 | 8.8692 | 8.8692 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044482 | 0.044482 | 0.044482 | 0.0 | 0.49 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.063821 | 0.063821 | 0.063821 | 0.0 | 0.71 Other | | 0.02797 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710537 ave 710537 max 710537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710537 Ave neighs/atom = 355.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.783721014318, Press = 1.36089950546293 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 315.49377 -19163.728 0 -19082.207 -76.558273 24386.146 49000 317.94217 -19162.737 0 -19080.584 -4445.4507 24398.351 Loop time of 8.67477 on 1 procs for 1000 steps with 2000 atoms Performance: 9.960 ns/day, 2.410 hours/ns, 115.277 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 | 8.502 | 8.502 | 8.502 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067373 | 0.067373 | 0.067373 | 0.0 | 0.78 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.092348 | 0.092348 | 0.092348 | 0.0 | 1.06 Other | | 0.01309 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710095 ave 710095 max 710095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710095 Ave neighs/atom = 355.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.725885962567, Press = 1.27323812350272 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 317.94217 -19162.737 0 -19080.584 -4445.4507 24398.351 50000 307.03945 -19162.476 0 -19083.14 -2892.2968 24394.145 Loop time of 7.76543 on 1 procs for 1000 steps with 2000 atoms Performance: 11.126 ns/day, 2.157 hours/ns, 128.776 timesteps/s 94.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6558 | 7.6558 | 7.6558 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032947 | 0.032947 | 0.032947 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.064145 | 0.064145 | 0.064145 | 0.0 | 0.83 Other | | 0.01255 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709746 ave 709746 max 709746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709746 Ave neighs/atom = 354.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.728149688462, Press = 2.93129804053459 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 307.03945 -19162.476 0 -19083.14 -2892.2968 24394.145 51000 316.96853 -19162.115 0 -19080.213 953.51932 24385.63 Loop time of 9.6981 on 1 procs for 1000 steps with 2000 atoms Performance: 8.909 ns/day, 2.694 hours/ns, 103.113 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.578 | 9.578 | 9.578 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041317 | 0.041317 | 0.041317 | 0.0 | 0.43 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.06653 | 0.06653 | 0.06653 | 0.0 | 0.69 Other | | 0.01225 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709741 ave 709741 max 709741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709741 Ave neighs/atom = 354.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.721984774506, Press = 2.87280327159491 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 316.96853 -19162.115 0 -19080.213 953.51932 24385.63 52000 310.26299 -19162.044 0 -19081.874 4421.7517 24376.524 Loop time of 7.38777 on 1 procs for 1000 steps with 2000 atoms Performance: 11.695 ns/day, 2.052 hours/ns, 135.359 timesteps/s 93.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2707 | 7.2707 | 7.2707 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02961 | 0.02961 | 0.02961 | 0.0 | 0.40 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.075705 | 0.075705 | 0.075705 | 0.0 | 1.02 Other | | 0.01171 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710221 ave 710221 max 710221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710221 Ave neighs/atom = 355.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.766103696326, Press = 2.14751642049714 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 310.26299 -19162.044 0 -19081.874 4421.7517 24376.524 53000 312.34729 -19161.813 0 -19081.105 -5306.0081 24400.659 Loop time of 7.30369 on 1 procs for 1000 steps with 2000 atoms Performance: 11.830 ns/day, 2.029 hours/ns, 136.917 timesteps/s 95.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2023 | 7.2023 | 7.2023 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030172 | 0.030172 | 0.030172 | 0.0 | 0.41 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.05917 | 0.05917 | 0.05917 | 0.0 | 0.81 Other | | 0.01206 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710049 ave 710049 max 710049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710049 Ave neighs/atom = 355.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.777478521254, Press = 1.58371153349426 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 312.34729 -19161.813 0 -19081.105 -5306.0081 24400.659 54000 321.99531 -19165.239 0 -19082.038 -3645.4941 24393.891 Loop time of 7.78789 on 1 procs for 1000 steps with 2000 atoms Performance: 11.094 ns/day, 2.163 hours/ns, 128.404 timesteps/s 89.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6845 | 7.6845 | 7.6845 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032711 | 0.032711 | 0.032711 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.058614 | 0.058614 | 0.058614 | 0.0 | 0.75 Other | | 0.012 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709798 ave 709798 max 709798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709798 Ave neighs/atom = 354.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.795591760274, Press = 3.22253721919971 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 321.99531 -19165.239 0 -19082.038 -3645.4941 24393.891 55000 315.95616 -19163.103 0 -19081.463 11583.33 24359.716 Loop time of 7.51009 on 1 procs for 1000 steps with 2000 atoms Performance: 11.505 ns/day, 2.086 hours/ns, 133.154 timesteps/s 92.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3983 | 7.3983 | 7.3983 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029961 | 0.029961 | 0.029961 | 0.0 | 0.40 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.069679 | 0.069679 | 0.069679 | 0.0 | 0.93 Other | | 0.01209 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709846 ave 709846 max 709846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709846 Ave neighs/atom = 354.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.782547754566, Press = 3.77293677025202 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 315.95616 -19163.103 0 -19081.463 11583.33 24359.716 56000 302.23768 -19164.291 0 -19086.196 875.51836 24383.996 Loop time of 8.55058 on 1 procs for 1000 steps with 2000 atoms Performance: 10.105 ns/day, 2.375 hours/ns, 116.951 timesteps/s 84.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.435 | 8.435 | 8.435 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032055 | 0.032055 | 0.032055 | 0.0 | 0.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.070974 | 0.070974 | 0.070974 | 0.0 | 0.83 Other | | 0.01251 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710824 ave 710824 max 710824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710824 Ave neighs/atom = 355.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.755245497783, Press = 1.06218009434317 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 302.23768 -19164.291 0 -19086.196 875.51836 24383.996 57000 316.96984 -19162.177 0 -19080.275 -24.864493 24387.442 Loop time of 8.71199 on 1 procs for 1000 steps with 2000 atoms Performance: 9.917 ns/day, 2.420 hours/ns, 114.784 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 | 8.6055 | 8.6055 | 8.6055 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031813 | 0.031813 | 0.031813 | 0.0 | 0.37 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.062502 | 0.062502 | 0.062502 | 0.0 | 0.72 Other | | 0.01213 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9386 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710351 ave 710351 max 710351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710351 Ave neighs/atom = 355.175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.738300688177, Press = 2.20632287557402 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 316.96984 -19162.177 0 -19080.275 -24.864493 24387.442 58000 308.76338 -19164.412 0 -19084.63 -773.80483 24387.531 Loop time of 8.77744 on 1 procs for 1000 steps with 2000 atoms Performance: 9.843 ns/day, 2.438 hours/ns, 113.928 timesteps/s 80.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.647 | 8.647 | 8.647 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036286 | 0.036286 | 0.036286 | 0.0 | 0.41 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.079726 | 0.079726 | 0.079726 | 0.0 | 0.91 Other | | 0.0144 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709965 ave 709965 max 709965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709965 Ave neighs/atom = 354.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.693945936592, Press = 1.50586272620029 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 308.76338 -19164.412 0 -19084.63 -773.80483 24387.531 59000 309.28031 -19160.111 0 -19080.196 -4295.3542 24400.6 Loop time of 8.00721 on 1 procs for 1000 steps with 2000 atoms Performance: 10.790 ns/day, 2.224 hours/ns, 124.887 timesteps/s 86.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8839 | 7.8839 | 7.8839 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035496 | 0.035496 | 0.035496 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.075811 | 0.075811 | 0.075811 | 0.0 | 0.95 Other | | 0.01195 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710245 ave 710245 max 710245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710245 Ave neighs/atom = 355.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.661716512895, Press = 1.90169457212999 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 309.28031 -19160.111 0 -19080.196 -4295.3542 24400.6 60000 321.05902 -19163.107 0 -19080.148 -1399.1957 24390.903 Loop time of 8.45033 on 1 procs for 1000 steps with 2000 atoms Performance: 10.224 ns/day, 2.347 hours/ns, 118.339 timesteps/s 82.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3226 | 8.3226 | 8.3226 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048008 | 0.048008 | 0.048008 | 0.0 | 0.57 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.067703 | 0.067703 | 0.067703 | 0.0 | 0.80 Other | | 0.01205 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709440 ave 709440 max 709440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709440 Ave neighs/atom = 354.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.653912445098, Press = 2.53977880144792 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 321.05902 -19163.107 0 -19080.148 -1399.1957 24390.903 61000 315.9209 -19163.825 0 -19082.193 5026.6424 24374.283 Loop time of 7.07813 on 1 procs for 1000 steps with 2000 atoms Performance: 12.207 ns/day, 1.966 hours/ns, 141.280 timesteps/s 96.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9771 | 6.9771 | 6.9771 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030187 | 0.030187 | 0.030187 | 0.0 | 0.43 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.058928 | 0.058928 | 0.058928 | 0.0 | 0.83 Other | | 0.01187 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709720 ave 709720 max 709720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709720 Ave neighs/atom = 354.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.677085159263, Press = 2.4519397502054 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 315.9209 -19163.825 0 -19082.193 5026.6424 24374.283 62000 323.08968 -19163.742 0 -19080.258 1939.0062 24382.664 Loop time of 7.25156 on 1 procs for 1000 steps with 2000 atoms Performance: 11.915 ns/day, 2.014 hours/ns, 137.901 timesteps/s 95.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1501 | 7.1501 | 7.1501 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03024 | 0.03024 | 0.03024 | 0.0 | 0.42 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.059112 | 0.059112 | 0.059112 | 0.0 | 0.82 Other | | 0.01207 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710714 ave 710714 max 710714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710714 Ave neighs/atom = 355.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.673028404784, Press = 1.02262881761944 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 323.08968 -19163.742 0 -19080.258 1939.0062 24382.664 63000 303.94272 -19162.597 0 -19084.061 -7662.8111 24405.304 Loop time of 7.91846 on 1 procs for 1000 steps with 2000 atoms Performance: 10.911 ns/day, 2.200 hours/ns, 126.287 timesteps/s 87.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8056 | 7.8056 | 7.8056 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040188 | 0.040188 | 0.040188 | 0.0 | 0.51 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.060629 | 0.060629 | 0.060629 | 0.0 | 0.77 Other | | 0.01204 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710119 ave 710119 max 710119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710119 Ave neighs/atom = 355.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.637418575561, Press = 0.803351239558509 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 303.94272 -19162.597 0 -19084.061 -7662.8111 24405.304 64000 311.77954 -19162.29 0 -19081.729 226.29163 24386.767 Loop time of 7.3739 on 1 procs for 1000 steps with 2000 atoms Performance: 11.717 ns/day, 2.048 hours/ns, 135.613 timesteps/s 93.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2726 | 7.2726 | 7.2726 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030402 | 0.030402 | 0.030402 | 0.0 | 0.41 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.05922 | 0.05922 | 0.05922 | 0.0 | 0.80 Other | | 0.01168 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709643 ave 709643 max 709643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709643 Ave neighs/atom = 354.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.639597134349, Press = 2.54776754567596 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 311.77954 -19162.29 0 -19081.729 226.29163 24386.767 65000 312.60995 -19164.984 0 -19084.209 356.19154 24384.308 Loop time of 7.5334 on 1 procs for 1000 steps with 2000 atoms Performance: 11.469 ns/day, 2.093 hours/ns, 132.742 timesteps/s 91.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4315 | 7.4315 | 7.4315 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030325 | 0.030325 | 0.030325 | 0.0 | 0.40 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.060168 | 0.060168 | 0.060168 | 0.0 | 0.80 Other | | 0.0114 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709906 ave 709906 max 709906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709906 Ave neighs/atom = 354.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.600694533339, Press = 2.2329746246147 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 312.60995 -19164.984 0 -19084.209 356.19154 24384.308 66000 313.31839 -19160.28 0 -19079.321 3416.4392 24381.163 Loop time of 6.83555 on 1 procs for 1000 steps with 2000 atoms Performance: 12.640 ns/day, 1.899 hours/ns, 146.294 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 | 6.738 | 6.738 | 6.738 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029803 | 0.029803 | 0.029803 | 0.0 | 0.44 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.056694 | 0.056694 | 0.056694 | 0.0 | 0.83 Other | | 0.01104 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710094 ave 710094 max 710094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710094 Ave neighs/atom = 355.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.613379277801, Press = 1.45920473383103 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 313.31839 -19160.28 0 -19079.321 3416.4392 24381.163 67000 313.86978 -19163.859 0 -19082.758 -3064.2599 24393.91 Loop time of 6.86297 on 1 procs for 1000 steps with 2000 atoms Performance: 12.589 ns/day, 1.906 hours/ns, 145.709 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7554 | 6.7554 | 6.7554 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029603 | 0.029603 | 0.029603 | 0.0 | 0.43 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.066751 | 0.066751 | 0.066751 | 0.0 | 0.97 Other | | 0.01118 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710217 ave 710217 max 710217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710217 Ave neighs/atom = 355.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.645368506648, Press = 1.91752041206406 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 313.86978 -19163.859 0 -19082.758 -3064.2599 24393.91 68000 311.99474 -19162.181 0 -19081.565 1251.9079 24384.517 Loop time of 6.49197 on 1 procs for 1000 steps with 2000 atoms Performance: 13.309 ns/day, 1.803 hours/ns, 154.037 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 | 6.4006 | 6.4006 | 6.4006 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027701 | 0.027701 | 0.027701 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.052899 | 0.052899 | 0.052899 | 0.0 | 0.81 Other | | 0.01078 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709751 ave 709751 max 709751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709751 Ave neighs/atom = 354.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.696433482071, Press = 3.12683687516753 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 311.99474 -19162.181 0 -19081.565 1251.9079 24384.517 69000 308.37811 -19163.574 0 -19083.892 9719.3887 24363.72 Loop time of 6.39835 on 1 procs for 1000 steps with 2000 atoms Performance: 13.503 ns/day, 1.777 hours/ns, 156.290 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.309 | 6.309 | 6.309 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027006 | 0.027006 | 0.027006 | 0.0 | 0.42 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.051706 | 0.051706 | 0.051706 | 0.0 | 0.81 Other | | 0.01066 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710038 ave 710038 max 710038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710038 Ave neighs/atom = 355.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.743240079047, Press = 1.26274742669673 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 308.37811 -19163.574 0 -19083.892 9719.3887 24363.72 70000 323.14352 -19163.591 0 -19080.094 -4626.0323 24397.768 Loop time of 6.41348 on 1 procs for 1000 steps with 2000 atoms Performance: 13.472 ns/day, 1.782 hours/ns, 155.922 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3235 | 6.3235 | 6.3235 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026989 | 0.026989 | 0.026989 | 0.0 | 0.42 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.052341 | 0.052341 | 0.052341 | 0.0 | 0.82 Other | | 0.01063 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710779 ave 710779 max 710779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710779 Ave neighs/atom = 355.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.771366513087, Press = 0.696069507847302 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 323.14352 -19163.591 0 -19080.094 -4626.0323 24397.768 71000 322.3465 -19161.846 0 -19078.554 -4448.7613 24398.567 Loop time of 6.4943 on 1 procs for 1000 steps with 2000 atoms Performance: 13.304 ns/day, 1.804 hours/ns, 153.981 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4025 | 6.4025 | 6.4025 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027659 | 0.027659 | 0.027659 | 0.0 | 0.43 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.053329 | 0.053329 | 0.053329 | 0.0 | 0.82 Other | | 0.01084 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709692 ave 709692 max 709692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709692 Ave neighs/atom = 354.846 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.77432615046, Press = 1.82652229575339 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 322.3465 -19161.846 0 -19078.554 -4448.7613 24398.567 72000 316.0206 -19164.167 0 -19082.51 2524.8455 24380.892 Loop time of 6.46315 on 1 procs for 1000 steps with 2000 atoms Performance: 13.368 ns/day, 1.795 hours/ns, 154.723 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 | 6.372 | 6.372 | 6.372 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027587 | 0.027587 | 0.027587 | 0.0 | 0.43 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.052788 | 0.052788 | 0.052788 | 0.0 | 0.82 Other | | 0.01073 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709881 ave 709881 max 709881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709881 Ave neighs/atom = 354.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.826186862805, Press = 2.15432809136532 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 316.0206 -19164.167 0 -19082.51 2524.8455 24380.892 73000 314.80765 -19160.133 0 -19078.789 2550.1748 24383.173 Loop time of 6.44075 on 1 procs for 1000 steps with 2000 atoms Performance: 13.415 ns/day, 1.789 hours/ns, 155.261 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 | 6.3509 | 6.3509 | 6.3509 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027162 | 0.027162 | 0.027162 | 0.0 | 0.42 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.052102 | 0.052102 | 0.052102 | 0.0 | 0.81 Other | | 0.01062 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710310 ave 710310 max 710310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710310 Ave neighs/atom = 355.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.836475847847, Press = 0.875913878481426 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 314.80765 -19160.133 0 -19078.789 2550.1748 24383.173 74000 305.23756 -19162.465 0 -19083.595 -11219.727 24414.601 Loop time of 6.35941 on 1 procs for 1000 steps with 2000 atoms Performance: 13.586 ns/day, 1.767 hours/ns, 157.247 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 | 6.2705 | 6.2705 | 6.2705 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026889 | 0.026889 | 0.026889 | 0.0 | 0.42 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.051316 | 0.051316 | 0.051316 | 0.0 | 0.81 Other | | 0.01067 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710123 ave 710123 max 710123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710123 Ave neighs/atom = 355.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.884078737055, Press = 0.419748056364724 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 305.23756 -19162.465 0 -19083.595 -11219.727 24414.601 75000 320.46235 -19162.36 0 -19079.555 -4000.8494 24397.46 Loop time of 6.44152 on 1 procs for 1000 steps with 2000 atoms Performance: 13.413 ns/day, 1.789 hours/ns, 155.243 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3511 | 6.3511 | 6.3511 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027295 | 0.027295 | 0.027295 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.052277 | 0.052277 | 0.052277 | 0.0 | 0.81 Other | | 0.01086 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709371 ave 709371 max 709371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709371 Ave neighs/atom = 354.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900877632832, Press = 2.60541823919452 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 320.46235 -19162.36 0 -19079.555 -4000.8494 24397.46 76000 300.63739 -19162.617 0 -19084.935 5256.692 24373.828 Loop time of 6.3203 on 1 procs for 1000 steps with 2000 atoms Performance: 13.670 ns/day, 1.756 hours/ns, 158.220 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 | 6.2316 | 6.2316 | 6.2316 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026278 | 0.026278 | 0.026278 | 0.0 | 0.42 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.050787 | 0.050787 | 0.050787 | 0.0 | 0.80 Other | | 0.01161 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710097 ave 710097 max 710097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710097 Ave neighs/atom = 355.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.908049910523, Press = 2.3624885489838 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 300.63739 -19162.617 0 -19084.935 5256.692 24373.828 77000 316.73226 -19161.831 0 -19079.99 1815.3395 24383.731 Loop time of 6.34679 on 1 procs for 1000 steps with 2000 atoms Performance: 13.613 ns/day, 1.763 hours/ns, 157.560 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2582 | 6.2582 | 6.2582 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026274 | 0.026274 | 0.026274 | 0.0 | 0.41 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.05079 | 0.05079 | 0.05079 | 0.0 | 0.80 Other | | 0.01154 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710427 ave 710427 max 710427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710427 Ave neighs/atom = 355.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892342238578, Press = 1.54101007862458 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 316.73226 -19161.831 0 -19079.99 1815.3395 24383.731 78000 321.18963 -19163.357 0 -19080.364 -4917.5731 24397.694 Loop time of 6.34252 on 1 procs for 1000 steps with 2000 atoms Performance: 13.622 ns/day, 1.762 hours/ns, 157.666 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2534 | 6.2534 | 6.2534 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026536 | 0.026536 | 0.026536 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.050905 | 0.050905 | 0.050905 | 0.0 | 0.80 Other | | 0.01164 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710196 ave 710196 max 710196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710196 Ave neighs/atom = 355.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.880142327425, Press = 1.46893684027711 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 321.18963 -19163.357 0 -19080.364 -4917.5731 24397.694 79000 309.30424 -19162.433 0 -19082.512 5144.0711 24375.138 Loop time of 6.36145 on 1 procs for 1000 steps with 2000 atoms Performance: 13.582 ns/day, 1.767 hours/ns, 157.197 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.272 | 6.272 | 6.272 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026687 | 0.026687 | 0.026687 | 0.0 | 0.42 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.051323 | 0.051323 | 0.051323 | 0.0 | 0.81 Other | | 0.01147 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709910 ave 709910 max 709910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709910 Ave neighs/atom = 354.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.924433459001, Press = 2.02923078152895 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 309.30424 -19162.433 0 -19082.512 5144.0711 24375.138 80000 329.64512 -19162.168 0 -19076.991 5251.4452 24376.321 Loop time of 6.388 on 1 procs for 1000 steps with 2000 atoms Performance: 13.525 ns/day, 1.774 hours/ns, 156.544 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 | 6.2974 | 6.2974 | 6.2974 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027109 | 0.027109 | 0.027109 | 0.0 | 0.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.051808 | 0.051808 | 0.051808 | 0.0 | 0.81 Other | | 0.01169 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710403 ave 710403 max 710403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710403 Ave neighs/atom = 355.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.947062900873, Press = 1.08200052810525 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 329.64512 -19162.168 0 -19076.991 5251.4452 24376.321 81000 306.41332 -19162.115 0 -19082.941 -5822.5387 24401.939 Loop time of 6.34981 on 1 procs for 1000 steps with 2000 atoms Performance: 13.607 ns/day, 1.764 hours/ns, 157.485 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2601 | 6.2601 | 6.2601 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026672 | 0.026672 | 0.026672 | 0.0 | 0.42 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.051563 | 0.051563 | 0.051563 | 0.0 | 0.81 Other | | 0.01147 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710126 ave 710126 max 710126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710126 Ave neighs/atom = 355.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.969812098637, Press = 0.925355331667296 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 306.41332 -19162.115 0 -19082.941 -5822.5387 24401.939 82000 301.24914 -19163.799 0 -19085.959 -2219.6371 24390.759 Loop time of 6.37577 on 1 procs for 1000 steps with 2000 atoms Performance: 13.551 ns/day, 1.771 hours/ns, 156.844 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 | 6.2856 | 6.2856 | 6.2856 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026701 | 0.026701 | 0.026701 | 0.0 | 0.42 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.051761 | 0.051761 | 0.051761 | 0.0 | 0.81 Other | | 0.01167 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709689 ave 709689 max 709689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709689 Ave neighs/atom = 354.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.964553995851, Press = 1.94774427478845 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 301.24914 -19163.799 0 -19085.959 -2219.6371 24390.759 83000 312.63165 -19162.294 0 -19081.513 183.53879 24387.07 Loop time of 6.36676 on 1 procs for 1000 steps with 2000 atoms Performance: 13.570 ns/day, 1.769 hours/ns, 157.066 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2774 | 6.2774 | 6.2774 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02652 | 0.02652 | 0.02652 | 0.0 | 0.42 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.051193 | 0.051193 | 0.051193 | 0.0 | 0.80 Other | | 0.01164 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709860 ave 709860 max 709860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709860 Ave neighs/atom = 354.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944031099207, Press = 2.21604064457888 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 312.63165 -19162.294 0 -19081.513 183.53879 24387.07 84000 310.44626 -19163.176 0 -19082.959 -2.2737522 24386.55 Loop time of 6.71437 on 1 procs for 1000 steps with 2000 atoms Performance: 12.868 ns/day, 1.865 hours/ns, 148.934 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 | 6.6185 | 6.6185 | 6.6185 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028587 | 0.028587 | 0.028587 | 0.0 | 0.43 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.055523 | 0.055523 | 0.055523 | 0.0 | 0.83 Other | | 0.0117 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9386 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710100 ave 710100 max 710100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710100 Ave neighs/atom = 355.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.908245152981, Press = 1.03731945301995 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 310.44626 -19163.176 0 -19082.959 -2.2737522 24386.55 85000 312.46162 -19164.677 0 -19083.939 -1103.415 24387.993 Loop time of 12.8916 on 1 procs for 1000 steps with 2000 atoms Performance: 6.702 ns/day, 3.581 hours/ns, 77.570 timesteps/s 58.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.627 | 12.627 | 12.627 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097047 | 0.097047 | 0.097047 | 0.0 | 0.75 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15432 | 0.15432 | 0.15432 | 0.0 | 1.20 Other | | 0.01313 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9386 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710378 ave 710378 max 710378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710378 Ave neighs/atom = 355.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910851510499, Press = 1.4715365682056 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 312.46162 -19164.677 0 -19083.939 -1103.415 24387.993 86000 319.07009 -19163.713 0 -19081.268 -246.64527 24387.689 Loop time of 12.3266 on 1 procs for 1000 steps with 2000 atoms Performance: 7.009 ns/day, 3.424 hours/ns, 81.126 timesteps/s 60.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.157 | 12.157 | 12.157 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047393 | 0.047393 | 0.047393 | 0.0 | 0.38 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.10972 | 0.10972 | 0.10972 | 0.0 | 0.89 Other | | 0.01255 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709983 ave 709983 max 709983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709983 Ave neighs/atom = 354.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.94682232193, Press = 1.76998673478537 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 319.07009 -19163.713 0 -19081.268 -246.64527 24387.689 87000 323.01928 -19162.557 0 -19079.092 4264.8911 24377.231 Loop time of 13.5144 on 1 procs for 1000 steps with 2000 atoms Performance: 6.393 ns/day, 3.754 hours/ns, 73.995 timesteps/s 54.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.368 | 13.368 | 13.368 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041439 | 0.041439 | 0.041439 | 0.0 | 0.31 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.083064 | 0.083064 | 0.083064 | 0.0 | 0.61 Other | | 0.02206 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710049 ave 710049 max 710049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710049 Ave neighs/atom = 355.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.962806674869, Press = 0.738720355155804 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 323.01928 -19162.557 0 -19079.092 4264.8911 24377.231 88000 313.02994 -19164.682 0 -19083.798 -6441.9534 24400.952 Loop time of 12.236 on 1 procs for 1000 steps with 2000 atoms Performance: 7.061 ns/day, 3.399 hours/ns, 81.726 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 | 12.043 | 12.043 | 12.043 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041315 | 0.041315 | 0.041315 | 0.0 | 0.34 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.12657 | 0.12657 | 0.12657 | 0.0 | 1.03 Other | | 0.02524 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710342 ave 710342 max 710342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710342 Ave neighs/atom = 355.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.986666834904, Press = 0.492842426825974 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 313.02994 -19164.682 0 -19083.798 -6441.9534 24400.952 89000 308.88331 -19161.736 0 -19081.923 -2587.2603 24394.309 Loop time of 12.6112 on 1 procs for 1000 steps with 2000 atoms Performance: 6.851 ns/day, 3.503 hours/ns, 79.294 timesteps/s 59.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.453 | 12.453 | 12.453 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034197 | 0.034197 | 0.034197 | 0.0 | 0.27 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1113 | 0.1113 | 0.1113 | 0.0 | 0.88 Other | | 0.01317 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709987 ave 709987 max 709987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709987 Ave neighs/atom = 354.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.002186888911, Press = 1.65548422094382 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 308.88331 -19161.736 0 -19081.923 -2587.2603 24394.309 90000 322.58961 -19162.028 0 -19078.673 4403.3577 24377.694 Loop time of 13.5979 on 1 procs for 1000 steps with 2000 atoms Performance: 6.354 ns/day, 3.777 hours/ns, 73.541 timesteps/s 54.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.397 | 13.397 | 13.397 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053671 | 0.053671 | 0.053671 | 0.0 | 0.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11206 | 0.11206 | 0.11206 | 0.0 | 0.82 Other | | 0.03473 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709793 ave 709793 max 709793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709793 Ave neighs/atom = 354.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.007935946771, Press = 1.15528172792349 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 322.58961 -19162.028 0 -19078.673 4403.3577 24377.694 91000 313.1457 -19164.116 0 -19083.202 -5197.9935 24398.782 Loop time of 12.1884 on 1 procs for 1000 steps with 2000 atoms Performance: 7.089 ns/day, 3.386 hours/ns, 82.045 timesteps/s 56.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.021 | 12.021 | 12.021 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059277 | 0.059277 | 0.059277 | 0.0 | 0.49 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.091637 | 0.091637 | 0.091637 | 0.0 | 0.75 Other | | 0.01642 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710185 ave 710185 max 710185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710185 Ave neighs/atom = 355.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.025196788842, Press = 0.648047019152441 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 313.1457 -19164.116 0 -19083.202 -5197.9935 24398.782 92000 320.12306 -19164.43 0 -19081.713 -2706.9644 24391.532 Loop time of 13.6873 on 1 procs for 1000 steps with 2000 atoms Performance: 6.312 ns/day, 3.802 hours/ns, 73.061 timesteps/s 50.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.536 | 13.536 | 13.536 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043194 | 0.043194 | 0.043194 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.096273 | 0.096273 | 0.096273 | 0.0 | 0.70 Other | | 0.01187 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709669 ave 709669 max 709669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709669 Ave neighs/atom = 354.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.028054843239, Press = 1.41932056647792 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 320.12306 -19164.43 0 -19081.713 -2706.9644 24391.532 93000 312.21295 -19164.926 0 -19084.253 3505.1627 24377.039 Loop time of 13.7429 on 1 procs for 1000 steps with 2000 atoms Performance: 6.287 ns/day, 3.817 hours/ns, 72.765 timesteps/s 51.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.564 | 13.564 | 13.564 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031836 | 0.031836 | 0.031836 | 0.0 | 0.23 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10297 | 0.10297 | 0.10297 | 0.0 | 0.75 Other | | 0.04417 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710222 ave 710222 max 710222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710222 Ave neighs/atom = 355.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.016179892708, Press = 1.67380519907608 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 312.21295 -19164.926 0 -19084.253 3505.1627 24377.039 94000 310.20975 -19163.212 0 -19083.056 3104.2883 24380.465 Loop time of 11.0953 on 1 procs for 1000 steps with 2000 atoms Performance: 7.787 ns/day, 3.082 hours/ns, 90.128 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.907 | 10.907 | 10.907 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032322 | 0.032322 | 0.032322 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12806 | 0.12806 | 0.12806 | 0.0 | 1.15 Other | | 0.02775 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9386 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710366 ave 710366 max 710366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710366 Ave neighs/atom = 355.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.003334486982, Press = 0.856483177547889 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 310.20975 -19163.212 0 -19083.056 3104.2883 24380.465 95000 307.76743 -19160.178 0 -19080.654 -4104.4377 24399.636 Loop time of 11.3962 on 1 procs for 1000 steps with 2000 atoms Performance: 7.581 ns/day, 3.166 hours/ns, 87.748 timesteps/s 64.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.265 | 11.265 | 11.265 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033327 | 0.033327 | 0.033327 | 0.0 | 0.29 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.085722 | 0.085722 | 0.085722 | 0.0 | 0.75 Other | | 0.01243 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710256 ave 710256 max 710256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710256 Ave neighs/atom = 355.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.972782439401, Press = 0.726088209011277 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 307.76743 -19160.178 0 -19080.654 -4104.4377 24399.636 96000 306.05458 -19163.345 0 -19084.263 -676.34479 24387.459 Loop time of 11.332 on 1 procs for 1000 steps with 2000 atoms Performance: 7.624 ns/day, 3.148 hours/ns, 88.246 timesteps/s 62.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.21 | 11.21 | 11.21 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047829 | 0.047829 | 0.047829 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.061432 | 0.061432 | 0.061432 | 0.0 | 0.54 Other | | 0.01243 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709562 ave 709562 max 709562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709562 Ave neighs/atom = 354.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.957646056259, Press = 1.72130844846791 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 306.05458 -19163.345 0 -19084.263 -676.34479 24387.459 97000 322.18096 -19165.747 0 -19082.499 7249.2342 24367.925 Loop time of 12.9836 on 1 procs for 1000 steps with 2000 atoms Performance: 6.655 ns/day, 3.607 hours/ns, 77.020 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 | 12.776 | 12.776 | 12.776 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059722 | 0.059722 | 0.059722 | 0.0 | 0.46 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.13565 | 0.13565 | 0.13565 | 0.0 | 1.04 Other | | 0.01212 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710113 ave 710113 max 710113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710113 Ave neighs/atom = 355.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.976154430376, Press = 1.40681442664838 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 322.18096 -19165.747 0 -19082.499 7249.2342 24367.925 98000 315.28891 -19160.343 0 -19078.875 -478.55672 24390.279 Loop time of 13.2559 on 1 procs for 1000 steps with 2000 atoms Performance: 6.518 ns/day, 3.682 hours/ns, 75.438 timesteps/s 52.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.012 | 13.012 | 13.012 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075584 | 0.075584 | 0.075584 | 0.0 | 0.57 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.14441 | 0.14441 | 0.14441 | 0.0 | 1.09 Other | | 0.0243 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710645 ave 710645 max 710645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710645 Ave neighs/atom = 355.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.997883707154, Press = 0.652119537696829 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 315.28891 -19160.343 0 -19078.875 -478.55672 24390.279 99000 300.8103 -19161.355 0 -19083.628 -1991.6909 24392.361 Loop time of 12.6544 on 1 procs for 1000 steps with 2000 atoms Performance: 6.828 ns/day, 3.515 hours/ns, 79.024 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 | 12.521 | 12.521 | 12.521 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047371 | 0.047371 | 0.047371 | 0.0 | 0.37 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.073543 | 0.073543 | 0.073543 | 0.0 | 0.58 Other | | 0.01228 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710115 ave 710115 max 710115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710115 Ave neighs/atom = 355.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.024777247964, Press = 1.30004170251329 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 300.8103 -19161.355 0 -19083.628 -1991.6909 24392.361 100000 313.17857 -19165.679 0 -19084.756 -1448.8712 24388.644 Loop time of 10.9547 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.285 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.754 | 10.754 | 10.754 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048922 | 0.048922 | 0.048922 | 0.0 | 0.45 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12243 | 0.12243 | 0.12243 | 0.0 | 1.12 Other | | 0.029 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709879 ave 709879 max 709879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709879 Ave neighs/atom = 354.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.03476222269, Press = 1.41154037504851 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 313.17857 -19165.679 0 -19084.756 -1448.8712 24388.644 101000 307.203 -19161.056 0 -19081.677 8183.4452 24369.229 Loop time of 11.8984 on 1 procs for 1000 steps with 2000 atoms Performance: 7.261 ns/day, 3.305 hours/ns, 84.045 timesteps/s 60.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.707 | 11.707 | 11.707 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06063 | 0.06063 | 0.06063 | 0.0 | 0.51 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11818 | 0.11818 | 0.11818 | 0.0 | 0.99 Other | | 0.01233 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710102 ave 710102 max 710102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710102 Ave neighs/atom = 355.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.029405588449, Press = 1.49655168859803 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 307.203 -19161.056 0 -19081.677 8183.4452 24369.229 102000 318.26123 -19166.003 0 -19083.767 -674.42944 24386.355 Loop time of 9.27334 on 1 procs for 1000 steps with 2000 atoms Performance: 9.317 ns/day, 2.576 hours/ns, 107.836 timesteps/s 80.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1288 | 9.1288 | 9.1288 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033982 | 0.033982 | 0.033982 | 0.0 | 0.37 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.081792 | 0.081792 | 0.081792 | 0.0 | 0.88 Other | | 0.02878 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710594 ave 710594 max 710594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710594 Ave neighs/atom = 355.297 Neighbor list builds = 0 Dangerous builds = 0 24387.0541724567 ALL DONE Total wall time: 0:17:05