LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -14160 0 -13998.129 3659.8317 47241.635 1000 319.67085 -13987.773 0 -13822.532 -771.17876 47994.063 Loop time of 22.3338 on 1 procs for 1000 steps with 4000 atoms Performance: 3.869 ns/day, 6.204 hours/ns, 44.775 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 | 22.029 | 22.029 | 22.029 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080884 | 0.080884 | 0.080884 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19799 | 0.19799 | 0.19799 | 0.0 | 0.89 Other | | 0.02577 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431324 ave 431324 max 431324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431324 Ave neighs/atom = 107.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 319.67085 -13987.773 0 -13822.532 -771.17876 47994.063 2000 309.72668 -13997.992 0 -13837.891 -92.652862 47926.462 Loop time of 23.3513 on 1 procs for 1000 steps with 4000 atoms Performance: 3.700 ns/day, 6.486 hours/ns, 42.824 timesteps/s 53.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.968 | 22.968 | 22.968 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042261 | 0.042261 | 0.042261 | 0.0 | 0.18 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.31894 | 0.31894 | 0.31894 | 0.0 | 1.37 Other | | 0.0221 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441896 ave 441896 max 441896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441896 Ave neighs/atom = 110.474 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 309.72668 -13997.992 0 -13837.891 -92.652862 47926.462 3000 308.95297 -13987.906 0 -13828.205 -588.542 47981.162 Loop time of 26.3867 on 1 procs for 1000 steps with 4000 atoms Performance: 3.274 ns/day, 7.330 hours/ns, 37.898 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 | 25.983 | 25.983 | 25.983 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092392 | 0.092392 | 0.092392 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.25267 | 0.25267 | 0.25267 | 0.0 | 0.96 Other | | 0.05892 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 442038 ave 442038 max 442038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442038 Ave neighs/atom = 110.51 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 308.95297 -13987.906 0 -13828.205 -588.542 47981.162 4000 306.47723 -13996.186 0 -13837.764 955.34737 47898.895 Loop time of 17.9992 on 1 procs for 1000 steps with 4000 atoms Performance: 4.800 ns/day, 5.000 hours/ns, 55.558 timesteps/s 66.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.785 | 17.785 | 17.785 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037403 | 0.037403 | 0.037403 | 0.0 | 0.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15975 | 0.15975 | 0.15975 | 0.0 | 0.89 Other | | 0.01725 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441796 ave 441796 max 441796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441796 Ave neighs/atom = 110.449 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 306.47723 -13996.186 0 -13837.764 955.34737 47898.895 5000 311.24016 -13989.335 0 -13828.451 -160.68466 47963.225 Loop time of 26.1626 on 1 procs for 1000 steps with 4000 atoms Performance: 3.302 ns/day, 7.267 hours/ns, 38.223 timesteps/s 50.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.851 | 25.851 | 25.851 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075986 | 0.075986 | 0.075986 | 0.0 | 0.29 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17016 | 0.17016 | 0.17016 | 0.0 | 0.65 Other | | 0.06496 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441871 ave 441871 max 441871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441871 Ave neighs/atom = 110.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 318.546380863412, Press = 606.760072694681 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 311.24016 -13989.335 0 -13828.451 -160.68466 47963.225 6000 308.396232 -14029.213 0 -13897.843 624.76704 47770.367 Loop time of 22.081 on 1 procs for 1000 steps with 4000 atoms Performance: 3.913 ns/day, 6.134 hours/ns, 45.288 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 | 21.845 | 21.845 | 21.845 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034148 | 0.034148 | 0.034148 | 0.0 | 0.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16917 | 0.16917 | 0.16917 | 0.0 | 0.77 Other | | 0.03298 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441645 ave 441645 max 441645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441645 Ave neighs/atom = 110.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.01033136468, Press = -40.0332075557283 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 254.1432 -14029.213 0 -13897.843 624.76704 47770.367 7000 256.45297 -14027.445 0 -13894.882 1290.0288 47757.086 Loop time of 22.103 on 1 procs for 1000 steps with 4000 atoms Performance: 3.909 ns/day, 6.140 hours/ns, 45.243 timesteps/s 54.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.807 | 21.807 | 21.807 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049514 | 0.049514 | 0.049514 | 0.0 | 0.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.21287 | 0.21287 | 0.21287 | 0.0 | 0.96 Other | | 0.03311 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441868 ave 441868 max 441868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441868 Ave neighs/atom = 110.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.358920955982, Press = -29.4591092862882 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 256.45297 -14027.445 0 -13894.882 1290.0288 47757.086 8000 256.79354 -14028.566 0 -13895.826 1451.2685 47746.89 Loop time of 18.811 on 1 procs for 1000 steps with 4000 atoms Performance: 4.593 ns/day, 5.225 hours/ns, 53.161 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.586 | 18.586 | 18.586 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034699 | 0.034699 | 0.034699 | 0.0 | 0.18 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16101 | 0.16101 | 0.16101 | 0.0 | 0.86 Other | | 0.02957 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441860 ave 441860 max 441860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441860 Ave neighs/atom = 110.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.975483300025, Press = -18.983518814455 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 256.79354 -14028.566 0 -13895.826 1451.2685 47746.89 9000 249.59872 -14027.197 0 -13898.176 545.18256 47779.059 Loop time of 19.4063 on 1 procs for 1000 steps with 4000 atoms Performance: 4.452 ns/day, 5.391 hours/ns, 51.530 timesteps/s 62.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.137 | 19.137 | 19.137 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034459 | 0.034459 | 0.034459 | 0.0 | 0.18 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21724 | 0.21724 | 0.21724 | 0.0 | 1.12 Other | | 0.01736 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441813 ave 441813 max 441813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441813 Ave neighs/atom = 110.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.726917971955, Press = -16.4635626551735 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 249.59872 -14027.197 0 -13898.176 545.18256 47779.059 10000 257.01609 -14028.144 0 -13895.29 402.83529 47782.38 Loop time of 17.0781 on 1 procs for 1000 steps with 4000 atoms Performance: 5.059 ns/day, 4.744 hours/ns, 58.555 timesteps/s 67.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.818 | 16.818 | 16.818 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073136 | 0.073136 | 0.073136 | 0.0 | 0.43 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16907 | 0.16907 | 0.16907 | 0.0 | 0.99 Other | | 0.01783 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441542 ave 441542 max 441542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441542 Ave neighs/atom = 110.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.514723611332, Press = -11.917239955512 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 257.01609 -14028.144 0 -13895.29 402.83529 47782.38 11000 250.34747 -14029.229 0 -13899.822 425.32027 47776.7 Loop time of 19.7266 on 1 procs for 1000 steps with 4000 atoms Performance: 4.380 ns/day, 5.480 hours/ns, 50.693 timesteps/s 59.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.416 | 19.416 | 19.416 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033445 | 0.033445 | 0.033445 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21572 | 0.21572 | 0.21572 | 0.0 | 1.09 Other | | 0.06152 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441393 ave 441393 max 441393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441393 Ave neighs/atom = 110.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.47823478499, Press = -4.94558821699119 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 250.34747 -14029.229 0 -13899.822 425.32027 47776.7 12000 254.52438 -14026.761 0 -13895.195 147.80009 47795.349 Loop time of 18.4997 on 1 procs for 1000 steps with 4000 atoms Performance: 4.670 ns/day, 5.139 hours/ns, 54.055 timesteps/s 60.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.242 | 18.242 | 18.242 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047942 | 0.047942 | 0.047942 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18095 | 0.18095 | 0.18095 | 0.0 | 0.98 Other | | 0.02902 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441638 ave 441638 max 441638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441638 Ave neighs/atom = 110.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.458022665271, Press = -4.6572431746232 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 254.52438 -14026.761 0 -13895.195 147.80009 47795.349 13000 249.65623 -14027.626 0 -13898.575 233.35181 47786.345 Loop time of 16.8855 on 1 procs for 1000 steps with 4000 atoms Performance: 5.117 ns/day, 4.690 hours/ns, 59.222 timesteps/s 68.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.588 | 16.588 | 16.588 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073229 | 0.073229 | 0.073229 | 0.0 | 0.43 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18688 | 0.18688 | 0.18688 | 0.0 | 1.11 Other | | 0.03743 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441633 ave 441633 max 441633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441633 Ave neighs/atom = 110.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.365897892997, Press = -2.07677024131869 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 249.65623 -14027.626 0 -13898.575 233.35181 47786.345 14000 251.15583 -14027.77 0 -13897.945 664.51308 47772.925 Loop time of 16.7767 on 1 procs for 1000 steps with 4000 atoms Performance: 5.150 ns/day, 4.660 hours/ns, 59.607 timesteps/s 68.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.553 | 16.553 | 16.553 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044935 | 0.044935 | 0.044935 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14478 | 0.14478 | 0.14478 | 0.0 | 0.86 Other | | 0.03376 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441528 ave 441528 max 441528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441528 Ave neighs/atom = 110.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.433486219675, Press = -0.546199689982436 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 251.15583 -14027.77 0 -13897.945 664.51308 47772.925 15000 252.65166 -14024.218 0 -13893.62 1418.5385 47760.902 Loop time of 18.9938 on 1 procs for 1000 steps with 4000 atoms Performance: 4.549 ns/day, 5.276 hours/ns, 52.649 timesteps/s 61.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.76 | 18.76 | 18.76 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051407 | 0.051407 | 0.051407 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16583 | 0.16583 | 0.16583 | 0.0 | 0.87 Other | | 0.01648 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441684 ave 441684 max 441684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441684 Ave neighs/atom = 110.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.531081338954, Press = -1.39892708984773 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 252.65166 -14024.218 0 -13893.62 1418.5385 47760.902 16000 254.78906 -14029.145 0 -13897.442 1700.8911 47734.044 Loop time of 19.312 on 1 procs for 1000 steps with 4000 atoms Performance: 4.474 ns/day, 5.364 hours/ns, 51.781 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.035 | 19.035 | 19.035 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0619 | 0.0619 | 0.0619 | 0.0 | 0.32 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.19862 | 0.19862 | 0.19862 | 0.0 | 1.03 Other | | 0.01672 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 442122 ave 442122 max 442122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442122 Ave neighs/atom = 110.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.569587915169, Press = -1.00092785258966 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 254.78906 -14029.145 0 -13897.442 1700.8911 47734.044 17000 254.23157 -14025.985 0 -13894.57 1907.4919 47738.942 Loop time of 18.367 on 1 procs for 1000 steps with 4000 atoms Performance: 4.704 ns/day, 5.102 hours/ns, 54.446 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 | 18.119 | 18.119 | 18.119 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052981 | 0.052981 | 0.052981 | 0.0 | 0.29 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16251 | 0.16251 | 0.16251 | 0.0 | 0.88 Other | | 0.03232 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441997 ave 441997 max 441997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441997 Ave neighs/atom = 110.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.632089884374, Press = -1.42907354965794 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 254.23157 -14025.985 0 -13894.57 1907.4919 47738.942 18000 251.83359 -14028.067 0 -13897.892 650.11269 47771.65 Loop time of 19.4963 on 1 procs for 1000 steps with 4000 atoms Performance: 4.432 ns/day, 5.416 hours/ns, 51.292 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.249 | 19.249 | 19.249 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046092 | 0.046092 | 0.046092 | 0.0 | 0.24 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18397 | 0.18397 | 0.18397 | 0.0 | 0.94 Other | | 0.01687 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 442080 ave 442080 max 442080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442080 Ave neighs/atom = 110.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.662666904832, Press = -2.14645034658519 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 251.83359 -14028.067 0 -13897.892 650.11269 47771.65 19000 250.2335 -14025.698 0 -13896.35 479.68074 47785.951 Loop time of 17.4672 on 1 procs for 1000 steps with 4000 atoms Performance: 4.946 ns/day, 4.852 hours/ns, 57.250 timesteps/s 65.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.25 | 17.25 | 17.25 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044767 | 0.044767 | 0.044767 | 0.0 | 0.26 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.14113 | 0.14113 | 0.14113 | 0.0 | 0.81 Other | | 0.03176 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441662 ave 441662 max 441662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441662 Ave neighs/atom = 110.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.752694704031, Press = -1.49602788033188 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 250.2335 -14025.698 0 -13896.35 479.68074 47785.951 20000 260.158 -14028.156 0 -13893.677 -450.22814 47812.857 Loop time of 16.9643 on 1 procs for 1000 steps with 4000 atoms Performance: 5.093 ns/day, 4.712 hours/ns, 58.947 timesteps/s 75.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.764 | 16.764 | 16.764 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050532 | 0.050532 | 0.050532 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13184 | 0.13184 | 0.13184 | 0.0 | 0.78 Other | | 0.01766 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441708 ave 441708 max 441708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441708 Ave neighs/atom = 110.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.823517667362, Press = -1.63264610561156 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 260.158 -14028.156 0 -13893.677 -450.22814 47812.857 21000 251.12984 -14027.703 0 -13897.891 154.36417 47790.259 Loop time of 20.2053 on 1 procs for 1000 steps with 4000 atoms Performance: 4.276 ns/day, 5.613 hours/ns, 49.492 timesteps/s 58.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.908 | 19.908 | 19.908 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053437 | 0.053437 | 0.053437 | 0.0 | 0.26 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.22734 | 0.22734 | 0.22734 | 0.0 | 1.13 Other | | 0.01685 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441575 ave 441575 max 441575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441575 Ave neighs/atom = 110.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90850072497, Press = 0.0158696464393895 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 251.12984 -14027.703 0 -13897.891 154.36417 47790.259 22000 258.15394 -14028.417 0 -13894.974 -116.19566 47799.959 Loop time of 16.4489 on 1 procs for 1000 steps with 4000 atoms Performance: 5.253 ns/day, 4.569 hours/ns, 60.794 timesteps/s 68.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.219 | 16.219 | 16.219 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04411 | 0.04411 | 0.04411 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1575 | 0.1575 | 0.1575 | 0.0 | 0.96 Other | | 0.02806 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441898 ave 441898 max 441898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441898 Ave neighs/atom = 110.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932749105113, Press = 0.460456543326659 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 258.15394 -14028.417 0 -13894.974 -116.19566 47799.959 23000 251.88604 -14026.299 0 -13896.096 568.32189 47782.609 Loop time of 17.0119 on 1 procs for 1000 steps with 4000 atoms Performance: 5.079 ns/day, 4.726 hours/ns, 58.782 timesteps/s 68.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.793 | 16.793 | 16.793 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033273 | 0.033273 | 0.033273 | 0.0 | 0.20 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15293 | 0.15293 | 0.15293 | 0.0 | 0.90 Other | | 0.03276 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441569 ave 441569 max 441569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441569 Ave neighs/atom = 110.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.933140552529, Press = 0.447915149765389 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 251.88604 -14026.299 0 -13896.096 568.32189 47782.609 24000 250.52658 -14028.858 0 -13899.358 458.48903 47774.855 Loop time of 14.1552 on 1 procs for 1000 steps with 4000 atoms Performance: 6.104 ns/day, 3.932 hours/ns, 70.646 timesteps/s 80.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.949 | 13.949 | 13.949 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032373 | 0.032373 | 0.032373 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1416 | 0.1416 | 0.1416 | 0.0 | 1.00 Other | | 0.0326 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441492 ave 441492 max 441492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441492 Ave neighs/atom = 110.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.957049177907, Press = -0.335347478280359 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 250.52658 -14028.858 0 -13899.358 458.48903 47774.855 25000 257.58117 -14028.594 0 -13895.448 849.01251 47765.895 Loop time of 18.3607 on 1 procs for 1000 steps with 4000 atoms Performance: 4.706 ns/day, 5.100 hours/ns, 54.464 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.066 | 18.066 | 18.066 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034196 | 0.034196 | 0.034196 | 0.0 |Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13402 | 0.13402 | 0.13402 | 0.0 | 0.81 Other | | 0.01709 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 442047 ave 442047 max 442047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442047 Ave neighs/atom = 110.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.988388293033, Press = 0.495939539905589 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 274.15603 -14017.678 0 -13875.964 445.40758 47825.632 26000 277.54052 -14017.571 0 -13874.108 -157.69548 47848.467 Loop time of 15.2235 on 1 procs for 1000 steps with 4000 atoms Performance: 5.675 ns/day, 4.229 hours/ns, 65.688 timesteps/s 78.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.05 | 15.05 | 15.05 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032676 | 0.032676 | 0.032676 | 0.0 | 0.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12349 | 0.12349 | 0.12349 | 0.0 | 0.81 Other | | 0.01727 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441534 ave 441534 max 441534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441534 Ave neighs/atom = 110.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.930750701719, Press = -0.56650135805504 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 277.54052 -14017.571 0 -13874.108 -157.69548 47848.467 27000 270.70796 -14015.224 0 -13875.292 -1093.9569 47886.691 Loop time of 14.5081 on 1 procs for 1000 steps with 4000 atoms Performance: 5.955 ns/day, 4.030 hours/ns, 68.927 timesteps/s 82.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.323 | 14.323 | 14.323 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032922 | 0.032922 | 0.032922 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13461 | 0.13461 | 0.13461 | 0.0 | 0.93 Other | | 0.01713 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441785 ave 441785 max 441785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441785 Ave neighs/atom = 110.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.961944404649, Press = -0.65940291079853 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 270.70796 -14015.224 0 -13875.292 -1093.9569 47886.691 28000 272.33088 -14012.537 0 -13871.766 -667.64799 47882.381 Loop time of 13.0629 on 1 procs for 1000 steps with 4000 atoms Performance: 6.614 ns/day, 3.629 hours/ns, 76.553 timesteps/s 86.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.898 | 12.898 | 12.898 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031273 | 0.031273 | 0.031273 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11709 | 0.11709 | 0.11709 | 0.0 | 0.90 Other | | 0.01695 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441452 ave 441452 max 441452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441452 Ave neighs/atom = 110.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.955845055917, Press = 1.4475963059573 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 272.33088 -14012.537 0 -13871.766 -667.64799 47882.381 29000 275.80553 -14016.208 0 -13873.641 1383.7334 47800.473 Loop time of 12.3697 on 1 procs for 1000 steps with 4000 atoms Performance: 6.985 ns/day, 3.436 hours/ns, 80.843 timesteps/s 90.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.175 | 12.175 | 12.175 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045106 | 0.045106 | 0.045106 | 0.0 | 0.36 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13178 | 0.13178 | 0.13178 | 0.0 | 1.07 Other | | 0.01731 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441462 ave 441462 max 441462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441462 Ave neighs/atom = 110.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.022111542524, Press = 2.93641014919443 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 275.80553 -14016.208 0 -13873.641 1383.7334 47800.473 30000 272.41699 -14016.389 0 -13875.574 1756.8041 47784.124 Loop time of 12.1887 on 1 procs for 1000 steps with 4000 atoms Performance: 7.089 ns/day, 3.386 hours/ns, 82.043 timesteps/s 90.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.994 | 11.994 | 11.994 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030619 | 0.030619 | 0.030619 | 0.0 | 0.25 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.14795 | 0.14795 | 0.14795 | 0.0 | 1.21 Other | | 0.01654 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 442088 ave 442088 max 442088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442088 Ave neighs/atom = 110.522 Neighbor list builds = 0 Dangerous builds = 0 47845.8904164584 ALL DONE Total wall time: 0:09:07 ting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 313.2712 -13994.733 0 -13832.799 213.11632 47931.727 31000 314.6664 -13991.554 0 -13828.9 -811.35905 47976.527 Loop time of 14.4919 on 1 procs for 1000 steps with 4000 atoms Performance: 5.962 ns/day, 4.026 hours/ns, 69.004 timesteps/s 83.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.316 | 14.316 | 14.316 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033417 | 0.033417 | 0.033417 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12522 | 0.12522 | 0.12522 | 0.0 | 0.86 Other | | 0.01709 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 442022 ave 442022 max 442022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442022 Ave neighs/atom = 110.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.597818930585, Press = 0.282236125494051 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 314.6664 -13991.554 0 -13828.9 -811.35905 47976.527 32000 314.15151 -13997.266 0 -13834.877 2028.2774 47859.46 Loop time of 13.0915 on 1 procs for 1000 steps with 4000 atoms Performance: 6.600 ns/day, 3.637 hours/ns, 76.386 timesteps/s 86.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.913 | 12.913 | 12.913 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046745 | 0.046745 | 0.046745 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11541 | 0.11541 | 0.11541 | 0.0 | 0.88 Other | | 0.01652 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441737 ave 441737 max 441737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441737 Ave neighs/atom = 110.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.628249198243, Press = 1.62246996937273 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 314.15151 -13997.266 0 -13834.877 2028.2774 47859.46 33000 311.96921 -13994.459 0 -13833.199 -2186.1997 48013.656 Loop time of 11.1681 on 1 procs for 1000 steps with 4000 atoms Performance: 7.736 ns/day, 3.102 hours/ns, 89.541 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.009 | 11.009 | 11.009 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030761 | 0.030761 | 0.030761 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11227 | 0.11227 | 0.11227 | 0.0 | 1.01 Other | | 0.01619 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 442205 ave 442205 max 442205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442205 Ave neighs/atom = 110.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.636762328621, Press = 2.8617109068947 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 311.96921 -13994.459 0 -13833.199 -2186.1997 48013.656 34000 317.9403 -13994.669 0 -13830.322 40.230787 47939.388 Loop time of 12.2555 on 1 procs for 1000 steps with 4000 atoms Performance: 7.050 ns/day, 3.404 hours/ns, 81.596 timesteps/s 90.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.081 | 12.081 | 12.081 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030829 | 0.030829 | 0.030829 | 0.0 | 0.25 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12645 | 0.12645 | 0.12645 | 0.0 | 1.03 Other | | 0.01737 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441319 ave 441319 max 441319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441319 Ave neighs/atom = 110.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.634432257139, Press = 0.373481201569087 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 317.9403 -13994.669 0 -13830.322 40.230787 47939.388 35000 307.51054 -13999.378 0 -13840.422 489.80169 47901.143 Loop time of 13.1134 on 1 procs for 1000 steps with 4000 atoms Performance: 6.589 ns/day, 3.643 hours/ns, 76.258 timesteps/s 91.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.915 | 12.915 | 12.915 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032976 | 0.032976 | 0.032976 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14898 | 0.14898 | 0.14898 | 0.0 | 1.14 Other | | 0.01693 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441922 ave 441922 max 441922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441922 Ave neighs/atom = 110.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.575781856929, Press = 1.49604503461042 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 307.51054 -13999.378 0 -13840.422 489.80169 47901.143 36000 315.81906 -13992.605 0 -13829.354 -295.20675 47956.025 Loop time of 14.4085 on 1 procs for 1000 steps with 4000 atoms Performance: 5.996 ns/day, 4.002 hours/ns, 69.404 timesteps/s 89.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.206 | 14.206 | 14.206 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035134 | 0.035134 | 0.035134 | 0.0 | 0.24 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14927 | 0.14927 | 0.14927 | 0.0 | 1.04 Other | | 0.01765 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 442053 ave 442053 max 442053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442053 Ave neighs/atom = 110.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.515121146825, Press = 0.611061483926721 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 315.81906 -13992.605 0 -13829.354 -295.20675 47956.025 37000 310.5572 -13996.21 0 -13835.68 1485.2319 47881.681 Loop time of 11.779 on 1 procs for 1000 steps with 4000 atoms Performance: 7.335 ns/day, 3.272 hours/ns, 84.897 timesteps/s 95.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.615 | 11.615 | 11.615 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0313 | 0.0313 | 0.0313 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11612 | 0.11612 | 0.11612 | 0.0 | 0.99 Other | | 0.01647 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441793 ave 441793 max 441793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441793 Ave neighs/atom = 110.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.482837642682, Press = 1.55568677194939 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 310.5572 -13996.21 0 -13835.68 1485.2319 47881.681 38000 313.87971 -13993.523 0 -13831.275 -2320.95 48022.297 Loop time of 14.108 on 1 procs for 1000 steps with 4000 atoms Performance: 6.124 ns/day, 3.919 hours/ns, 70.882 timesteps/s 90.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.883 | 13.883 | 13.883 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034539 | 0.034539 | 0.034539 | 0.0 | 0.24 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17261 | 0.17261 | 0.17261 | 0.0 | 1.22 Other | | 0.01764 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 442133 ave 442133 max 442133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442133 Ave neighs/atom = 110.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.484920355967, Press = 2.49001521206969 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 313.87971 -13993.523 0 -13831.275 -2320.95 48022.297 39000 313.71431 -13994.458 0 -13832.295 701.5221 47916.316 Loop time of 12.2974 on 1 procs for 1000 steps with 4000 atoms Performance: 7.026 ns/day, 3.416 hours/ns, 81.318 timesteps/s 91.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.107 | 12.107 | 12.107 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030983 | 0.030983 | 0.030983 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14282 | 0.14282 | 0.14282 | 0.0 | 1.16 Other | | 0.01658 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441338 ave 441338 max 441338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441338 Ave neighs/atom = 110.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.474714374205, Press = -0.615959437575958 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 313.71431 -13994.458 0 -13832.295 701.5221 47916.316 40000 313.90377 -13994.113 0 -13831.853 284.92083 47933.035 Loop time of 11.9917 on 1 procs for 1000 steps with 4000 atoms Performance: 7.205 ns/day, 3.331 hours/ns, 83.391 timesteps/s 95.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.825 | 11.825 | 11.825 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032094 | 0.032094 | 0.032094 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11819 | 0.11819 | 0.11819 | 0.0 | 0.99 Other | | 0.01669 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441841 ave 441841 max 441841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441841 Ave neighs/atom = 110.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.50647075469, Press = 1.98722978540254 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 313.90377 -13994.113 0 -13831.853 284.92083 47933.035 41000 314.26856 -13994.053 0 -13831.604 -286.7601 47951.875 Loop time of 12.3594 on 1 procs for 1000 steps with 4000 atoms Performance: 6.991 ns/day, 3.433 hours/ns, 80.910 timesteps/s 97.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.181 | 12.181 | 12.181 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033277 | 0.033277 | 0.033277 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12744 | 0.12744 | 0.12744 | 0.0 | 1.03 Other | | 0.01746 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441550 ave 441550 max 441550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441550 Ave neighs/atom = 110.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.516904411289, Press = 0.372449844561999 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 314.26856 -13994.053 0 -13831.604 -286.7601 47951.875 42000 318.1269 -13993.035 0 -13828.592 866.78285 47917.732 Loop time of 11.5134 on 1 procs for 1000 steps with 4000 atoms Performance: 7.504 ns/day, 3.198 hours/ns, 86.855 timesteps/s 97.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.35 | 11.35 | 11.35 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031109 | 0.031109 | 0.031109 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1159 | 0.1159 | 0.1159 | 0.0 | 1.01 Other | | 0.01632 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441737 ave 441737 max 441737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441737 Ave neighs/atom = 110.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.545433436234, Press = 1.26692630823534 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 318.1269 -13993.035 0 -13828.592 866.78285 47917.732 43000 311.69467 -13999.659 0 -13838.541 -2290.926 47996.976 Loop time of 11.5356 on 1 procs for 1000 steps with 4000 atoms Performance: 7.490 ns/day, 3.204 hours/ns, 86.688 timesteps/s 97.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.37 | 11.37 | 11.37 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032006 | 0.032006 | 0.032006 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11688 | 0.11688 | 0.11688 | 0.0 | 1.01 Other | | 0.01636 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441999 ave 441999 max 441999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441999 Ave neighs/atom = 110.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.508065999409, Press = 1.95910562109062 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 311.69467 -13999.659 0 -13838.541 -2290.926 47996.976 44000 314.92635 -13993.602 0 -13830.813 1543.7205 47891.209 Loop time of 11.7632 on 1 procs for 1000 steps with 4000 atoms Performance: 7.345 ns/day, 3.268 hours/ns, 85.011 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 | 11.592 | 11.592 | 11.592 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031415 | 0.031415 | 0.031415 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12278 | 0.12278 | 0.12278 | 0.0 | 1.04 Other | | 0.01655 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441381 ave 441381 max 441381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441381 Ave neighs/atom = 110.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.454495785892, Press = -0.144680128474907 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 314.92635 -13993.602 0 -13830.813 1543.7205 47891.209 45000 314.06024 -13996.054 0 -13833.713 -381.87082 47947.962 Loop time of 12.6919 on 1 procs for 1000 steps with 4000 atoms Performance: 6.808 ns/day, 3.526 hours/ns, 78.791 timesteps/s 96.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.512 | 12.512 | 12.512 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033467 | 0.033467 | 0.033467 | 0.0 | 0.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12888 | 0.12888 | 0.12888 | 0.0 | 1.02 Other | | 0.0173 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 442275 ave 442275 max 442275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442275 Ave neighs/atom = 110.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.445156275981, Press = 2.2253728300844 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 314.06024 -13996.054 0 -13833.713 -381.87082 47947.962 46000 317.92755 -13995.972 0 -13831.632 -882.85577 47968.38 Loop time of 12.8269 on 1 procs for 1000 steps with 4000 atoms Performance: 6.736 ns/day, 3.563 hours/ns, 77.961 timesteps/s 95.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.627 | 12.627 | 12.627 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053539 | 0.053539 | 0.053539 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12863 | 0.12863 | 0.12863 | 0.0 | 1.00 Other | | 0.01736 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441799 ave 441799 max 441799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441799 Ave neighs/atom = 110.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.49319866192, Press = 0.184077249993952 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 317.92755 -13995.972 0 -13831.632 -882.85577 47968.38 47000 315.56513 -13994.551 0 -13831.432 1553.3629 47885.814 Loop time of 12.4828 on 1 procs for 1000 steps with 4000 atoms Performance: 6.922 ns/day, 3.467 hours/ns, 80.110 timesteps/s 92.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.309 | 12.309 | 12.309 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031398 | 0.031398 | 0.031398 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1257 | 0.1257 | 0.1257 | 0.0 | 1.01 Other | | 0.01656 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441523 ave 441523 max 441523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441523 Ave neighs/atom = 110.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.486249524377, Press = 1.60289414184086 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 315.56513 -13994.551 0 -13831.432 1553.3629 47885.814 48000 315.26516 -13995.419 0 -13832.455 -1960.8043 48004.438 Loop time of 12.6019 on 1 procs for 1000 steps with 4000 atoms Performance: 6.856 ns/day, 3.501 hours/ns, 79.353 timesteps/s 90.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.418 | 12.418 | 12.418 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051732 | 0.051732 | 0.051732 | 0.0 | 0.41 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11614 | 0.11614 | 0.11614 | 0.0 | 0.92 Other | | 0.01624 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 442189 ave 442189 max 442189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442189 Ave neighs/atom = 110.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.49458737961, Press = 0.629473119270298 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 315.26516 -13995.419 0 -13832.455 -1960.8043 48004.438 49000 312.18317 -14000.441 0 -13839.07 946.99026 47884.934 Loop time of 13.6301 on 1 procs for 1000 steps with 4000 atoms Performance: 6.339 ns/day, 3.786 hours/ns, 73.367 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 | 13.444 | 13.444 | 13.444 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033013 | 0.033013 | 0.033013 | 0.0 | 0.24 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.13584 | 0.13584 | 0.13584 | 0.0 | 1.00 Other | | 0.01704 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441229 ave 441229 max 441229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441229 Ave neighs/atom = 110.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.442754564255, Press = 0.430582339426405 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 312.18317 -14000.441 0 -13839.07 946.99026 47884.934 50000 314.88084 -13992.171 0 -13829.405 -61.273083 47948.992 Loop time of 11.936 on 1 procs for 1000 steps with 4000 atoms Performance: 7.239 ns/day, 3.316 hours/ns, 83.780 timesteps/s 93.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.763 | 11.763 | 11.763 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03103 | 0.03103 | 0.03103 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12541 | 0.12541 | 0.12541 | 0.0 | 1.05 Other | | 0.01641 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441599 ave 441599 max 441599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441599 Ave neighs/atom = 110.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.42215439064, Press = 1.30160201078189 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 314.88084 -13992.171 0 -13829.405 -61.273083 47948.992 51000 311.69846 -13994.479 0 -13833.359 -89.45443 47941.883 Loop time of 11.876 on 1 procs for 1000 steps with 4000 atoms Performance: 7.275 ns/day, 3.299 hours/ns, 84.204 timesteps/s 95.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.711 | 11.711 | 11.711 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031651 | 0.031651 | 0.031651 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11676 | 0.11676 | 0.11676 | 0.0 | 0.98 Other | | 0.01631 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441666 ave 441666 max 441666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441666 Ave neighs/atom = 110.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.384749728805, Press = 0.872867811128774 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 311.69846 -13994.479 0 -13833.359 -89.45443 47941.883 52000 314.18532 -13995.246 0 -13832.84 -417.35131 47950.246 Loop time of 14.793 on 1 procs for 1000 steps with 4000 atoms Performance: 5.841 ns/day, 4.109 hours/ns, 67.599 timesteps/s 82.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.586 | 14.586 | 14.586 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046089 | 0.046089 | 0.046089 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14379 | 0.14379 | 0.14379 | 0.0 | 0.97 Other | | 0.01734 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441871 ave 441871 max 441871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441871 Ave neighs/atom = 110.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.337536944311, Press = 0.757006584116746 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 314.18532 -13995.246 0 -13832.84 -417.35131 47950.246 53000 309.43649 -13997.142 0 -13837.191 1288.6915 47884.763 Loop time of 12.7622 on 1 procs for 1000 steps with 4000 atoms Performance: 6.770 ns/day, 3.545 hours/ns, 78.356 timesteps/s 96.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.58 | 12.58 | 12.58 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034102 | 0.034102 | 0.034102 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12978 | 0.12978 | 0.12978 | 0.0 | 1.02 Other | | 0.01859 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441858 ave 441858 max 441858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441858 Ave neighs/atom = 110.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.324637403673, Press = 0.767245863674977 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 309.43649 -13997.142 0 -13837.191 1288.6915 47884.763 54000 312.05947 -13992.402 0 -13831.095 -1061.2837 47981.861 Loop time of 12.5568 on 1 procs for 1000 steps with 4000 atoms Performance: 6.881 ns/day, 3.488 hours/ns, 79.638 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.372 | 12.372 | 12.372 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034568 | 0.034568 | 0.034568 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13266 | 0.13266 | 0.13266 | 0.0 | 1.06 Other | | 0.01769 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 442147 ave 442147 max 442147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442147 Ave neighs/atom = 110.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.287186511066, Press = 1.67712932878302 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 312.05947 -13992.402 0 -13831.095 -1061.2837 47981.861 55000 314.84677 -13996.634 0 -13833.886 76.293966 47929.174 Loop time of 12.4313 on 1 procs for 1000 steps with 4000 atoms Performance: 6.950 ns/day, 3.453 hours/ns, 80.442 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.249 | 12.249 | 12.249 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034352 | 0.034352 | 0.034352 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13025 | 0.13025 | 0.13025 | 0.0 | 1.05 Other | | 0.01728 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441673 ave 441673 max 441673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441673 Ave neighs/atom = 110.418 Neighbor list builds = 0 Dangerous builds = 0 47939.7509740817 ALL DONE Total wall time: 0:14:18