LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.45246 3.45246 3.45246 Created orthogonal box = (0 0 0) to (34.5246 34.5246 34.5246) 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 9 9 9 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -18005.341 0 -17833.132 4469.7342 41151.678 1000 345.91643 -17812.747 0 -17633.938 4747.3408 41592.851 Loop time of 20.7227 on 1 procs for 1000 steps with 4000 atoms Performance: 4.169 ns/day, 5.756 hours/ns, 48.256 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 | 20.438 | 20.438 | 20.438 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049041 | 0.049041 | 0.049041 | 0.0 | 0.24 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.21796 | 0.21796 | 0.21796 | 0.0 | 1.05 Other | | 0.01799 | | | 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: 492764 ave 492764 max 492764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492764 Ave neighs/atom = 123.191 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 345.91643 -17812.747 0 -17633.938 4747.3408 41592.851 2000 325.52408 -17822.863 0 -17654.596 2842.2606 41580.136 Loop time of 18.0609 on 1 procs for 1000 steps with 4000 atoms Performance: 4.784 ns/day, 5.017 hours/ns, 55.368 timesteps/s 69.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.785 | 17.785 | 17.785 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049444 | 0.049444 | 0.049444 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19588 | 0.19588 | 0.19588 | 0.0 | 1.08 Other | | 0.03025 | | | 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: 498339 ave 498339 max 498339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498339 Ave neighs/atom = 124.585 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 325.52408 -17822.863 0 -17654.596 2842.2606 41580.136 3000 341.94421 -17819.126 0 -17642.371 -792.21527 41641.565 Loop time of 19.6176 on 1 procs for 1000 steps with 4000 atoms Performance: 4.404 ns/day, 5.449 hours/ns, 50.975 timesteps/s 65.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.407 | 19.407 | 19.407 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046128 | 0.046128 | 0.046128 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13424 | 0.13424 | 0.13424 | 0.0 | 0.68 Other | | 0.03022 | | | 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: 498197 ave 498197 max 498197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498197 Ave neighs/atom = 124.549 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 341.94421 -17819.126 0 -17642.371 -792.21527 41641.565 4000 330.26705 -17822.924 0 -17652.206 680.22879 41609.356 Loop time of 16.509 on 1 procs for 1000 steps with 4000 atoms Performance: 5.234 ns/day, 4.586 hours/ns, 60.573 timesteps/s 76.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.246 | 16.246 | 16.246 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050083 | 0.050083 | 0.050083 | 0.0 | 0.30 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16577 | 0.16577 | 0.16577 | 0.0 | 1.00 Other | | 0.04699 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498151 ave 498151 max 498151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498151 Ave neighs/atom = 124.538 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 330.26705 -17822.924 0 -17652.206 680.22879 41609.356 5000 340.35015 -17820.067 0 -17644.136 68.851986 41623.798 Loop time of 21.1577 on 1 procs for 1000 steps with 4000 atoms Performance: 4.084 ns/day, 5.877 hours/ns, 47.264 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 | 20.805 | 20.805 | 20.805 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092847 | 0.092847 | 0.092847 | 0.0 | 0.44 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.22984 | 0.22984 | 0.22984 | 0.0 | 1.09 Other | | 0.0301 | | | 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: 498044 ave 498044 max 498044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498044 Ave neighs/atom = 124.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 338.807625177457, Press = -149.463952986159 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 340.35015 -17820.067 0 -17644.136 68.851986 41623.798 6000 296.23415 -17846.667 0 -17693.54 -1611.5723 41569.091 Loop time of 18.8889 on 1 procs for 1000 steps with 4000 atoms Performance: 4.574 ns/day, 5.247 hours/ns, 52.941 timesteps/s 66.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.572 | 18.572 | 18.572 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065495 | 0.065495 | 0.065495 | 0.0 | 0.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22075 | 0.22075 | 0.22075 | 0.0 | 1.17 Other | | 0.03062 | | | 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: 498153 ave 498153 max 498153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498153 Ave neighs/atom = 124.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.936559544461, Press = -11.8144223425111 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 296.23415 -17846.667 0 -17693.54 -1611.5723 41569.091 7000 296.08609 -17844.221 0 -17691.171 -19.392193 41558.495 Loop time of 21.4529 on 1 procs for 1000 steps with 4000 atoms Performance: 4.027 ns/day, 5.959 hours/ns, 46.614 timesteps/s 59.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.219 | 21.219 | 21.219 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034802 | 0.034802 | 0.034802 | 0.0 | 0.16 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.18134 | 0.18134 | 0.18134 | 0.0 | 0.85 Other | | 0.01806 | | | 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: 497960 ave 497960 max 497960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497960 Ave neighs/atom = 124.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.349988458971, Press = 22.7264933682541 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 296.08609 -17844.221 0 -17691.171 -19.392193 41558.495 8000 292.64302 -17839.394 0 -17688.124 1159.2649 41554.501 Loop time of 17.2948 on 1 procs for 1000 steps with 4000 atoms Performance: 4.996 ns/day, 4.804 hours/ns, 57.821 timesteps/s 72.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.003 | 17.003 | 17.003 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073365 | 0.073365 | 0.073365 | 0.0 | 0.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17693 | 0.17693 | 0.17693 | 0.0 | 1.02 Other | | 0.04153 | | | 0.24 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: 498060 ave 498060 max 498060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498060 Ave neighs/atom = 124.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.156586011638, Press = 0.600540571193498 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 292.64302 -17839.394 0 -17688.124 1159.2649 41554.501 9000 286.06794 -17840.552 0 -17692.68 1248.2658 41547.469 Loop time of 17.52 on 1 procs for 1000 steps with 4000 atoms Performance: 4.931 ns/day, 4.867 hours/ns, 57.077 timesteps/s 71.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.293 | 17.293 | 17.293 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034155 | 0.034155 | 0.034155 | 0.0 | 0.19 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13501 | 0.13501 | 0.13501 | 0.0 | 0.77 Other | | 0.05783 | | | 0.33 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: 498157 ave 498157 max 498157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498157 Ave neighs/atom = 124.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.558581361479, Press = 7.27094942312707 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 286.06794 -17840.552 0 -17692.68 1248.2658 41547.469 10000 298.01162 -17843.121 0 -17689.075 1041.0932 41549.759 Loop time of 20.8978 on 1 procs for 1000 steps with 4000 atoms Performance: 4.134 ns/day, 5.805 hours/ns, 47.852 timesteps/s 62.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.616 | 20.616 | 20.616 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06809 | 0.06809 | 0.06809 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19051 | 0.19051 | 0.19051 | 0.0 | 0.91 Other | | 0.02334 | | | 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: 498048 ave 498048 max 498048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498048 Ave neighs/atom = 124.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.546061793199, Press = -6.82467010385124 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 298.01162 -17843.121 0 -17689.075 1041.0932 41549.759 11000 295.57415 -17842.601 0 -17689.815 -2483.1352 41587.031 Loop time of 17.8772 on 1 procs for 1000 steps with 4000 atoms Performance: 4.833 ns/day, 4.966 hours/ns, 55.937 timesteps/s 70.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.635 | 17.635 | 17.635 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050436 | 0.050436 | 0.050436 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17413 | 0.17413 | 0.17413 | 0.0 | 0.97 Other | | 0.01799 | | | 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: 498052 ave 498052 max 498052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498052 Ave neighs/atom = 124.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.824072709463, Press = 0.948950618173967 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 295.57415 -17842.601 0 -17689.815 -2483.1352 41587.031 12000 292.73755 -17843.64 0 -17692.321 1092.7173 41544.507 Loop time of 22.4294 on 1 procs for 1000 steps with 4000 atoms Performance: 3.852 ns/day, 6.230 hours/ns, 44.584 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 | 22.112 | 22.112 | 22.112 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11052 | 0.11052 | 0.11052 | 0.0 | 0.49 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17184 | 0.17184 | 0.17184 | 0.0 | 0.77 Other | | 0.03458 | | | 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: 497865 ave 497865 max 497865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497865 Ave neighs/atom = 124.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.83654521631, Press = -9.44754830314326 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 292.73755 -17843.64 0 -17692.321 1092.7173 41544.507 13000 294.53104 -17842.74 0 -17690.493 716.78937 41553.341 Loop time of 15.8152 on 1 procs for 1000 steps with 4000 atoms Performance: 5.463 ns/day, 4.393 hours/ns, 63.230 timesteps/s 76.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.57 | 15.57 | 15.57 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032875 | 0.032875 | 0.032875 | 0.0 | 0.21 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17331 | 0.17331 | 0.17331 | 0.0 | 1.10 Other | | 0.03894 | | | 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: 498257 ave 498257 max 498257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498257 Ave neighs/atom = 124.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.960270238503, Press = -4.905364186987 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 294.53104 -17842.74 0 -17690.493 716.78937 41553.341 14000 293.43317 -17842.999 0 -17691.32 3865.3603 41514.982 Loop time of 16.3887 on 1 procs for 1000 steps with 4000 atoms Performance: 5.272 ns/day, 4.552 hours/ns, 61.018 timesteps/s 74.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.134 | 16.134 | 16.134 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044618 | 0.044618 | 0.044618 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18904 | 0.18904 | 0.18904 | 0.0 | 1.15 Other | | 0.0209 | | | 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: 498125 ave 498125 max 498125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498125 Ave neighs/atom = 124.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.94946263946, Press = 1.10285936809764 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 293.43317 -17842.999 0 -17691.32 3865.3603 41514.982 15000 289.38575 -17841.493 0 -17691.906 -2062.2341 41585.785 Loop time of 21.1758 on 1 procs for 1000 steps with 4000 atoms Performance: 4.080 ns/day, 5.882 hours/ns, 47.224 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 | 20.851 | 20.851 | 20.851 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090762 | 0.090762 | 0.090762 | 0.0 | 0.43 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.21599 | 0.21599 | 0.21599 | 0.0 | 1.02 Other | | 0.01796 | | | 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: 498243 ave 498243 max 498243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498243 Ave neighs/atom = 124.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.093079058268, Press = -2.45669304942983 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 289.38575 -17841.493 0 -17691.906 -2062.2341 41585.785 16000 296.66877 -17843.386 0 -17690.035 -1416.1527 41577.394 Loop time of 19.0069 on 1 procs for 1000 steps with 4000 atoms Performance: 4.546 ns/day, 5.280 hours/ns, 52.613 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.775 | 18.775 | 18.775 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036093 | 0.036093 | 0.036093 | 0.0 | 0.19 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17711 | 0.17711 | 0.17711 | 0.0 | 0.93 Other | | 0.01886 | | | 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: 497856 ave 497856 max 497856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497856 Ave neighs/atom = 124.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.010213277593, Press = -1.72894849324323 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 296.66877 -17843.386 0 -17690.035 -1416.1527 41577.394 17000 295.96379 -17842.317 0 -17689.33 1619.8491 41542.377 Loop time of 16.3965 on 1 procs for 1000 steps with 00 atoms Performance: 5.011 ns/day, 4.789 hours/ns, 58.001 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 | 17.045 | 17.045 | 17.045 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034318 | 0.034318 | 0.034318 | 0.0 | 0.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14299 | 0.14299 | 0.14299 | 0.0 | 0.83 Other | | 0.0183 | | | 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: 497986 ave 497986 max 497986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497986 Ave neighs/atom = 124.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.635653216992, Press = -0.749390295700015 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 338.4768 -17821.725 0 -17646.762 3255.7284 41582.698 18000 329.79096 -17819.805 0 -17649.332 -79.297988 41623.225 Loop time of 18.3189 on 1 procs for 1000 steps with 4000 atoms Performance: 4.716 ns/day, 5.089 hours/ns, 54.588 timesteps/s 71.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.096 | 18.096 | 18.096 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046724 | 0.046724 | 0.046724 | 0.0 | 0.26 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15803 | 0.15803 | 0.15803 | 0.0 | 0.86 Other | | 0.0184 | | | 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: 498254 ave 498254 max 498254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498254 Ave neighs/atom = 124.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.687778792108, Press = 3.87755729349053 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 329.79096 -17819.805 0 -17649.332 -79.297988 41623.225 19000 338.87422 -17822.792 0 -17647.624 -144.5735 41621.366 Loop time of 17.0976 on 1 procs for 1000 steps with 4000 atoms Performance: 5.053 ns/day, 4.749 hours/ns, 58.488 timesteps/s 76.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.851 | 16.851 | 16.851 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034584 | 0.034584 | 0.034584 | 0.0 | 0.20 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19417 | 0.19417 | 0.19417 | 0.0 | 1.14 Other | | 0.01814 | | | 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: 497993 ave 497993 max 497993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497993 Ave neighs/atom = 124.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.753218593219, Press = 7.59752675570398 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 338.87422 -17822.792 0 -17647.624 -144.5735 41621.366 20000 324.726 -17819.883 0 -17652.029 -706.7431 41636.396 Loop time of 14.2303 on 1 procs for 1000 steps with 4000 atoms Performance: 6.072 ns/day, 3.953 hours/ns, 70.272 timesteps/s 88.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.011 | 14.011 | 14.011 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050159 | 0.050159 | 0.050159 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15122 | 0.15122 | 0.15122 | 0.0 | 1.06 Other | | 0.01779 | | | 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: 498013 ave 498013 max 498013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498013 Ave neighs/atom = 124.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.64859193421, Press = -0.254348674772887 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 324.726 -17819.883 0 -17652.029 -706.7431 41636.396 21000 328.4018 -17821.599 0 -17651.844 -1136.8118 41635.845 Loop time of 15.6773 on 1 procs for 1000 steps with 4000 atoms Performance: 5.511 ns/day, 4.355 hours/ns, 63.787 timesteps/s 80.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.453 | 15.453 | 15.453 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033802 | 0.033802 | 0.033802 | 0.0 | 0.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17298 | 0.17298 | 0.17298 | 0.0 | 1.10 Other | | 0.01783 | | | 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: 498006 ave 498006 max 498006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498006 Ave neighs/atom = 124.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.697029675456, Press = 1.40147826803096 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 328.4018 -17821.599 0 -17651.844 -1136.8118 41635.845 22000 328.86603 -17820.759 0 -17650.765 1726.3362 41604.929 Loop time of 15.9794 on 1 procs for 1000 steps with 4000 atoms Performance: 5.407 ns/day, 4.439 hours/ns, 62.580 timesteps/s 82.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.748 | 15.748 | 15.748 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063151 | 0.063151 | 0.063151 | 0.0 | 0.40 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14944 | 0.14944 | 0.14944 | 0.0 | 0.94 Other | | 0.0187 | | | 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: 497855 ave 497855 max 497855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497855 Ave neighs/atom = 124.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.704372710166, Press = 1.7613264952845 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 328.86603 -17820.759 0 -17650.765 1726.3362 41604.929 23000 345.04824 -17819.404 0 -17641.044 768.3586 41625.297 Loop time of 15.4442 on 1 procs for 1000 steps with 4000 atoms Performance: 5.594 ns/day, 4.290 hours/ns, 64.749 timesteps/s 85.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.231 | 15.231 | 15.231 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034915 | 0.034915 | 0.034915 | 0.0 | 0.23 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15939 | 0.15939 | 0.15939 | 0.0 | 1.03 Other | | 0.01884 | | | 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: 498027 ave 498027 max 498027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498027 Ave neighs/atom = 124.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.756514899731, Press = -2.02496945418753 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 345.04824 -17819.404 0 -17641.044 768.3586 41625.297 24000 329.28934 -17819.51 0 -17649.297 121.74938 41626.058 Loop time of 16.8675 on 1 procs for 1000 steps with 4000 atoms Performance: 5.122 ns/day, 4.685 hours/ns, 59.286 timesteps/s 73.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.658 | 16.658 | 16.658 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03319 | 0.03319 | 0.03319 | 0.0 | 0.20 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15892 | 0.15892 | 0.15892 | 0.0 | 0.94 Other | | 0.01775 | | | 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: 497903 ave 497903 max 497903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497903 Ave neighs/atom = 124.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.854450732952, Press = 6.38736614394805 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 329.28934 -17819.51 0 -17649.297 121.74938 41626.058 25000 333.30364 -17819.242 0 -17646.953 1714.322 41613.715 Loop time of 16.2231 on 1 procs for 1000 steps with 4000 atoms Performance: 5.326 ns/day, 4.506 hours/ns, 61.641 timesteps/s 79.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.99 | 15.99 | 15.99 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034288 | 0.034288 | 0.034288 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18089 | 0.18089 | 0.18089 | 0.0 | 1.12 Other | | 0.01806 | | | 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: 497786 ave 497786 max 497786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497786 Ave neighs/atom = 124.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901843400044, Press = 0.313580947627374 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 333.30364 -17819.242 0 -17646.953 1714.322 41613.715 26000 327.07956 -17823.126 0 -17654.055 -1241.3257 41634.979 Loop time of 15.7921 on 1 procs for 1000 steps with 4000 atoms Performance: 5.471 ns/day, 4.387 hours/ns, 63.323 timesteps/s 76.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.582 | 15.582 | 15.582 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04858 | 0.04858 | 0.04858 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14453 | 0.14453 | 0.14453 | 0.0 | 0.92 Other | | 0.01723 | | | 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: 497914 ave 497914 max 497914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497914 Ave neighs/atom = 124.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.816061881426, Press = -0.531305309579948 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 327.07956 -17823.126 0 -17654.055 -1241.3257 41634.979 27000 332.68583 -17821.217 0 -17649.248 896.30277 41614.139 Loop time of 15.8404 on 1 procs for 1000 steps with 4000 atoms Performance: 5.454 ns/day, 4.400 hours/ns, 63.130 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 | 15.586 | 15.586 | 15.586 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033885 | 0.033885 | 0.033885 | 0.0 | 0.21 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1865 | 0.1865 | 0.1865 | 0.0 | 1.18 Other | | 0.03383 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 497907 ave 497907 max 497907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497907 Ave neighs/atom = 124.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.80391284673, Press = 4.32824134962037 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 332.68583 -17821.217 0 -17649.248 896.30277 41614.139 28000 328.23733 -17816.391 0 -17646.721 707.97056 41630.853 Loop time of 15.3511 on 1 procs for 1000 steps with 4000 atoms Performance: 5.628 ns/day, 4.264 hours/ns, 65.142 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 | 15.168 | 15.168 | 15.168 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03245 | 0.03245 | 0.03245 | 0.0 | 0.21 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1335 | 0.1335 | 0.1335 | 0.0 | 0.87 Other | | 0.01729 | | | 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: 498051 ave 498051 max 498051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498051 Ave neighs/atom = 124.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916691722428, Press = -1.21101669589136 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 328.23733 -17816.391 0 -17646.721 707.97056 41630.853 29000 326.81331 -17817.148 0 -17648.214 32.85278 41636.746 Loop time of 13.7078 on 1 procs for 1000 steps with 4000 atoms Performance: 6.303 ns/day, 3.808 hours/ns, 72.951 timesteps/s 87.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.543 | 13.543 | 13.543 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032006 | 0.032006 | 0.032006 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11576 | 0.11576 | 0.11576 | 0.0 | 0.84 Other | | 0.01748 | | | 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: 498001 ave 498001 max 498001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498001 Ave neighs/atom = 124.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.922212494021, Press = 1.36676071559952 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 326.81331 -17817.148 0 -17648.214 32.85278 41636.746 30000 329.16991 -17822.148 0 -17651.996 2010.1785 41600.564 Loop time of 14.0763 on 1 procs for 1000 steps with 4000 atoms Performance: 6.138 ns/day, 3.910 hours/ns, 71.042 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 | 13.895 | 13.895 | 13.895 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034036 | 0.034036 | 0.034036 | 0.0 | 0.24 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.129 | 0.129 | 0.129 | 0.0 | 0.92 Other | | 0.0186 | | | 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: 497944 ave 497944 max 497944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497944 Ave neighs/atom = 124.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925624103795, Press = 0.913137907746329 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 329.16991 -17822.148 0 -17651.996 2010.1785 41600.564 31000 332.92877 -17818.886 0 -17646.791 -1521.5215 41648.724 Loop time of 14.5584 on 1 procs for 1000 steps with 4000 atoms Performance: 5.935 ns/day, 4.044 hours/ns, 68.689 timesteps/s 89.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.363 | 14.363 | 14.363 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034214 | 0.034214 | 0.034214 | 0.0 | 0.24 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.14281 | 0.14281 | 0.14281 | 0.0 | 0.98 Other | | 0.01817 | | | 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: 498098 ave 498098 max 498098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498098 Ave neighs/atom = 124.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867060888956, Press = -0.577004515532533 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 332.92877 -17818.886 0 -17646.791 -1521.5215 41648.724 32000 330.70979 -17816.511 0 -17645.564 -2870.2465 41669.963 Loop time of 14.9085 on 1 procs for 1000 steps with 4000 atoms Performance: 5.795 ns/day, 4.141 hours/ns, 67.076 timesteps/s 88.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.725 | 14.725 | 14.725 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034921 | 0.034921 | 0.034921 | 0.0 | 0.23 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12966 | 0.12966 | 0.12966 | 0.0 | 0.87 Other | | 0.01921 | | | 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: 497952 ave 497952 max 497952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497952 Ave neighs/atom = 124.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867966634591, Press = -0.233054274771614 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 330.70979 -17816.511 0 -17645.564 -2870.2465 41669.963 33000 328.1936 -17819.13 0 -17649.483 5193.7751 41567.389 Loop time of 14.4052 on 1 procs for 1000 steps with 4000 atoms Performance: 5.998 ns/day, 4.001 hours/ns, 69.419 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 | 14.201 | 14.201 | 14.201 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033637 | 0.033637 | 0.033637 | 0.0 | 0.23 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13722 | 0.13722 | 0.13722 | 0.0 | 0.95 Other | | 0.03331 | | | 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: 497879 ave 497879 max 497879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497879 Ave neighs/atom = 124.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870991039567, Press = 2.56536055905405 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 328.1936 -17819.13 0 -17649.483 5193.7751 41567.389 34000 330.62022 -17817.72 0 -17646.818 975.66441 41625.074 Loop time of 14.8397 on 1 procs for 1000 steps with 4000 atoms Performance: 5.822 ns/day, 4.122 hours/ns, 67.387 timesteps/s 88.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.64 | 14.64 | 14.64 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035396 | 0.035396 | 0.035396 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14546 | 0.14546 | 0.14546 | 0.0 | 0.98 Other | | 0.01836 | | | 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: 498360 ave 498360 max 498360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498360 Ave neighs/atom = 124.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891316860512, Press = 1.30897403893333 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 330.62022 -17817.72 0 -17646.818 975.66441 41625.074 35000 328.83875 -17822.167 0 -17652.187 -1788.501 41640.906 Loop time of 13.8465 on 1 procs for 1000 steps with 4000 atoms Performance: 6.240 ns/day, 3.846 hours/ns, 72.220 timesteps/s 89.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.66 | 13.66 | 13.66 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032635 | 0.032635 | 0.032635 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13568 | 0.13568 | 0.13568 | 0.0 | 0.98 Other | | 0.01856 | | | 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: 498067 ave 498067 max 498067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498067 Ave neighs/atom = 124.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839768492083, Press = 1.39347124495192 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 328.83875 -17822.167 0 -17652.187 -1788.501 41640.906 36000 339.72001 -17820.021 0 -17644.416 370.59102 41624.858 Loop time of 16.6712 on 1 procs for 1000 steps with 4000 atoms Performance: 5.183 ns/day, 4.631 hours/ns, 59.984 timesteps/s 80.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.438 | 16.438 | 16.438 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050707 | 0.050707 | 0.050707 | 0.0 | 0.30 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14773 | 0.14773 | 0.14773 | 0.0 | 0.89 Other | | 0.03523 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 497844 ave 497844 max 497844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497844 Ave neighs/atom = 124.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.803647279021, Press = 0.682919703911245 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 339.72001 -17820.021 0 -17644.416 370.59102 41624.858 37000 328.18045 -17822.132 0 -17652.492 -1528.67 41639.429 Loop time of 13.9743 on 1 procs for 1000 steps with 4000 atoms Performance: 6.183 ns/day, 3.882 hours/ns, 71.560 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 | 13.779 | 13.779 | 13.779 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05386 | 0.05386 | 0.05386 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12312 | 0.12312 | 0.12312 | 0.0 | 0.88 Other | | 0.01811 | | | 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: 498085 ave 498085 max 498085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498085 Ave neighs/atom = 124.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.799683945643, Press = -0.458356533830961 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 328.18045 -17822.132 0 -17652.492 -1528.67 41639.429 38000 338.16896 -17820.933 0 -17646.13 -1699.5873 41648.472 Loop time of 14.3938 on 1 procs for 1000 steps with 4000 atoms Performance: 6.003 ns/day, 3.998 hours/ns, 69.474 timesteps/s 91.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.18 | 14.18 | 14.18 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03508 | 0.03508 | 0.03508 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16054 | 0.16054 | 0.16054 | 0.0 | 1.12 Other | | 0.01861 | | | 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: 497709 ave 497709 max 497709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497709 Ave neighs/atom = 124.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.759722321084, Press = 1.39804137337872 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 338.16896 -17820.933 0 -17646.13 -1699.5873 41648.472 39000 323.12546 -17819.601 0 -17652.573 -891.28519 41641.586 Loop time of 13.915 on 1 procs for 1000 steps with 4000 atoms Performance: 6.209 ns/day, 3.865 hours/ns, 71.865 timesteps/s 94.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.718 | 13.718 | 13.718 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034886 | 0.034886 | 0.034886 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14445 | 0.14445 | 0.14445 | 0.0 | 1.04 Other | | 0.01802 | | | 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: 497520 ave 497520 max 497520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497520 Ave neighs/atom = 124.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.745253371288, Press = 0.60687306058461 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 323.12546 -17819.601 0 -17652.573 -891.28519 41641.586 40000 335.27288 -17820.086 0 -17646.779 2365.5748 41603.375 Loop time of 15.1284 on 1 procs for 1000 steps with 4000 atoms Performance: 5.711 ns/day, 4.202 hours/ns, 66.101 timesteps/s 83.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.902 | 14.902 | 14.902 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033563 | 0.033563 | 0.033563 | 0.0 | 0.22 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.1553 | 0.1553 | 0.1553 | 0.0 | 1.03 Other | | 0.03781 | | | 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: 497626 ave 497626 max 497626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497626 Ave neighs/atom = 124.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.756405847678, Press = -1.61856203633264 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 335.27288 -17820.086 0 -17646.779 2365.5748 41603.375 41000 330.43302 -17822.498 0 -17651.694 -1333.4816 41637.465 Loop time of 15.4835 on 1 procs for 1000 steps with 4000 atoms Performance: 5.580 ns/day, 4.301 hours/ns, 64.585 timesteps/s 87.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.239 | 15.239 | 15.239 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036094 | 0.036094 | 0.036094 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18874 | 0.18874 | 0.18874 | 0.0 | 1.22 Other | | 0.01938 | | | 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: 498045 ave 498045 max 498045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498045 Ave neighs/atom = 124.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.76820327278, Press = 0.324194810111582 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 330.43302 -17822.498 0 -17651.694 -1333.4816 41637.465 42000 338.5394 -17820.537 0 -17645.542 801.78682 41617.819 Loop time of 14.6575 on 1 procs for 1000 steps with 4000 atoms Performance: 5.895 ns/day, 4.072 hours/ns, 68.225 timesteps/s 92.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.469 | 14.469 | 14.469 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035714 | 0.035714 | 0.035714 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13324 | 0.13324 | 0.13324 | 0.0 | 0.91 Other | | 0.01931 | | | 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: 497786 ave 497786 max 497786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497786 Ave neighs/atom = 124.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.775052239598, Press = 0.904797243935503 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 338.5394 -17820.537 0 -17645.542 801.78682 41617.819 43000 325.19305 -17822.003 0 -17653.907 -1936.8624 41642.042 Loop time of 14.6062 on 1 procs for 1000 steps with 4000 atoms Performance: 5.915 ns/day, 4.057 hours/ns, 68.464 timesteps/s 83.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.419 | 14.419 | 14.419 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032723 | 0.032723 | 0.032723 | 0.0 | 0.22 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13626 | 0.13626 | 0.13626 | 0.0 | 0.93 Other | | 0.01796 | | | 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: 498001 ave 498001 max 498001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498001 Ave neighs/atom = 124.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757651855397, Press = -1.37582421346378 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 325.19305 -17822.003 0 -17653.907 -1936.8624 41642.042 44000 334.62235 -17819.511 0 -17646.54 1334.6747 41611.796 Loop time of 13.3254 on 1 procs for 1000 steps with 4000 atoms Performance: 6.484 ns/day, 3.701 hours/ns, 75.045 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 | 13.158 | 13.158 | 13.158 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032344 | 0.032344 | 0.032344 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11756 | 0.11756 | 0.11756 | 0.0 | 0.88 Other | | 0.01752 | | | 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: 497665 ave 497665 max 497665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497665 Ave neighs/atom = 124.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.738494466054, Press = 2.43273406410846 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 334.62235 -17819.511 0 -17646.54 1334.6747 41611.796 45000 324.227 -17821.227 0 -17653.63 -759.94202 41628.679 Loop time of 13.1665 on 1 procs for 1000 steps with 4000 atoms Performance: 6.562 ns/day, 3.657 hours/ns, 75.950 timesteps/s 98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.986 | 12.986 | 12.986 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034593 | 0.034593 | 0.034593 | 0.0 | 0.26 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12704 | 0.12704 | 0.12704 | 0.0 | 0.96 Other | | 0.0189 | | | 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: 497904 ave 497904 max 497904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497904 Ave neighs/atom = 124.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.700017732637, Press = 0.187156527656753 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 324.227 -17821.227 0 -17653.63 -759.94202 41628.679 46000 335.39448 -17822.104 0 -17648.735 -1505.6272 41639.206 Loop time of 13.9278 on 1 procs for 1000 steps with 4000 atoms Performance: 6.203 ns/day, 3.869 hours/ns, 71.799 timesteps/s 94.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.744 | 13.744 | 13.744 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034848 | 0.034848 | 0.034848 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13007 | 0.13007 | 0.13007 | 0.0 | 0.93 Other | | 0.01845 | | | 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: 497831 ave 497831 max 497831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497831 Ave neighs/atom = 124.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.727839782997, Press = 0.175416317849153 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 335.39448 -17822.104 0 -17648.735 -1505.6272 41639.206 47000 337.40568 -17819.958 0 -17645.549 -724.21953 41636.149 Loop time of 13.9252 on 1 procs for 1000 steps with 4000 atoms Performance: 6.205 ns/day, 3.868 hours/ns, 71.812 timesteps/s 93.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.739 | 13.739 | 13.739 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039377 | 0.039377 | 0.039377 | 0.0 | 0.28 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12766 | 0.12766 | 0.12766 | 0.0 | 0.92 Other | | 0.01914 | | | 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: 497675 ave 497675 max 497675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497675 Ave neighs/atom = 124.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.72734079819, Press = 0.896521938090805 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 337.40568 -17819.958 0 -17645.549 -724.21953 41636.149 48000 329.49835 -17822.313 0 -17651.991 625.37754 41616.92 Loop time of 14.2026 on 1 procs for 1000 steps with 4000 atoms Performance: 6.083 ns/day, 3.945 hours/ns, 70.410 timesteps/s 87.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.014 | 14.014 | 14.014 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033249 | 0.033249 | 0.033249 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13717 | 0.13717 | 0.13717 | 0.0 | 0.97 Other | | 0.01796 | | | 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: 498049 ave 498049 max 498049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498049 Ave neighs/atom = 124.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.73684807375, Press = 0.108762053022362 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 329.49835 -17822.313 0 -17651.991 625.37754 41616.92 49000 337.98467 -17820.543 0 -17645.835 -146.58161 41627.57 Loop time of 16.0108 on 1 procs for 1000 steps with 4000 atoms Performance: 5.396 ns/day, 4.447 hours/ns, 62.458 timesteps/s 83.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.813 | 15.813 | 15.813 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035888 | 0.035888 | 0.035888 | 0.0 | 0.22 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14353 | 0.14353 | 0.14353 | 0.0 | 0.90 Other | | 0.01883 | | | 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: 498014 ave 498014 max 498014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498014 Ave neighs/atom = 124.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.732501341812, Press = 0.187763244049789 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 337.98467 -17820.543 0 -17645.835 -146.58161 41627.57 50000 332.92213 -17827.172 0 -17655.081 2484.3043 41579.766 Loop time of 15.6406 on 1 procs for 1000 steps with 4000 atoms Performance: 5.524 ns/day, 4.345 hours/ns, 63.936 timesteps/s 85.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.391 | 15.391 | 15.391 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062635 | 0.062635 | 0.062635 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16807 | 0.16807 | 0.16807 | 0.0 | 1.07 Other | | 0.01899 | | | 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: 497975 ave 497975 max 497975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497975 Ave neighs/atom = 124.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.711882953804, Press = 2.02981665025403 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 332.92213 -17827.172 0 -17655.081 2484.3043 41579.766 51000 337.46653 -17820.743 0 -17646.302 874.68884 41619.267 Loop time of 13.7224 on 1 procs for 1000 steps with 4000 atoms Performance: 6.296 ns/day, 3.812 hours/ns, 72.874 timesteps/s 92.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.532 | 13.532 | 13.532 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033809 | 0.033809 | 0.033809 | 0.0 | 0.25 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.138 | 0.138 | 0.138 | 0.0 | 1.01 Other | | 0.01885 | | | 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: 497949 ave 497949 max 497949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497949 Ave neighs/atom = 124.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.691869186015, Press = -0.903583690409084 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 337.46653 -17820.743 0 -17646.302 874.68884 41619.267 52000 334.41021 -17818.567 0 -17645.707 -2378.7328 41662.777 Loop time of 13.1358 on 1 procs for 1000 steps with 4000 atoms Performance: 6.577 ns/day, 3.649 hours/ns, 76.128 timesteps/s 91.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.953 | 12.953 | 12.953 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046835 | 0.046835 | 0.046835 | 0.0 | 0.36 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11716 | 0.11716 | 0.11716 | 0.0 | 0.89 Other | | 0.01836 | | | 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: 497940 ave 497940 max 497940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497940 Ave neighs/atom = 124.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.674032249479, Press = 1.19213615683972 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 334.41021 -17818.567 0 -17645.707 -2378.7328 41662.777 53000 334.4817 -17821.981 0 -17649.084 -535.98962 41633.966 Loop time of 13.8365 on 1 procs for 1000 steps with 4000 atoms Performance: 6.244 ns/day, 3.843 hours/ns, 72.273 timesteps/s 88.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.639 | 13.639 | 13.639 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032842 | 0.032842 | 0.032842 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14655 | 0.14655 | 0.14655 | 0.0 | 1.06 Other | | 0.01798 | | | 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: 497777 ave 497777 max 497777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497777 Ave neighs/atom = 124.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.719986923816, Press = 0.364153939355293 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 334.4817 -17821.981 0 -17649.084 -535.98962 41633.966 54000 333.94939 -17816.666 0 -17644.044 -1880.5634 41664.035 Loop time of 14.1368 on 1 procs for 1000 steps with 4000 atoms Performance: 6.112 ns/day, 3.927 hours/ns, 70.737 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 | 13.957 | 13.957 | 13.957 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034047 | 0.034047 | 0.034047 | 0.0 | 0.24 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12678 | 0.12678 | 0.12678 | 0.0 | 0.90 Other | | 0.01904 | | | 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: 497727 ave 497727 max 497727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497727 Ave neighs/atom = 124.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.756976575969, Press = 0.537413491755515 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 333.94939 -17816.666 0 -17644.044 -1880.5634 41664.035 55000 336.70187 -17819.23 0 -17645.185 -738.41503 41646.408 Loop time of 13.8252 on 1 procs for 1000 steps with 4000 atoms Performance: 6.249 ns/day, 3.840 hours/ns, 72.332 timesteps/s 92.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.637 | 13.637 | 13.637 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033592 | 0.033592 | 0.033592 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13642 | 0.13642 | 0.13642 | 0.0 | 0.99 Other | | 0.01826 | | | 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: 497509 ave 497509 max 497509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497509 Ave neighs/atom = 124.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.808894739381, Press = -0.88263313825295 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 336.70187 -17819.23 0 -17645.185 -738.41503 41646.408 56000 334.90616 -17820.158 0 -17647.041 -669.25768 41635.538 Loop time of 12.5201 on 1 procs for 1000 steps with 4000 atoms Performance: 6.901 ns/day, 3.478 hours/ns, 79.871 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 | 12.355 | 12.355 | 12.355 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031797 | 0.031797 | 0.031797 | 0.0 | 0.25 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11581 | 0.11581 | 0.11581 | 0.0 | 0.92 Other | | 0.01794 | | | 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: 497903 ave 497903 max 497903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497903 Ave neighs/atom = 124.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.820999725224, Press = 1.55232134566335 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 334.90616 -17820.158 0 -17647.041 -669.25768 41635.538 57000 327.34909 -17818.546 0 -17649.336 2395.9635 41601.342 Loop time of 14.6598 on 1 procs for 1000 steps with 4000 atoms Performance: 5.894 ns/day, 4.072 hours/ns, 68.214 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 | 14.485 | 14.485 | 14.485 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040515 | 0.040515 | 0.040515 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11586 | 0.11586 | 0.11586 | 0.0 | 0.79 Other | | 0.01799 | | | 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: 497737 ave 497737 max 497737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497737 Ave neighs/atom = 124.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870658044103, Press = -0.991751519227143 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 327.34909 -17818.546 0 -17649.336 2395.9635 41601.342 58000 331.07368 -17817.835 0 -17646.7 -2465.3925 41664.319 Loop time of 14.2533 on 1 procs for 1000 steps with 4000 atoms Performance: 6.062 ns/day, 3.959 hours/ns, 70.159 timesteps/s 85.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.072 | 14.072 | 14.072 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032972 | 0.032972 | 0.032972 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1301 | 0.1301 | 0.1301 | 0.0 | 0.91 Other | | 0.01805 | | | 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: 497989 ave 497989 max 497989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497989 Ave neighs/atom = 124.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872993570766, Press = 0.878292540552274 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 331.07368 -17817.835 0 -17646.7 -2465.3925 41664.319 59000 341.12376 -17819.538 0 -17643.208 -2.6181785 41634.519 Loop time of 13.7361 on 1 procs for 1000 steps with 4000 atoms Performance: 6.290 ns/day, 3.816 hours/ns, 72.801 timesteps/s 91.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.546 | 13.546 | 13.546 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033743 | 0.033743 | 0.033743 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13765 | 0.13765 | 0.13765 | 0.0 | 1.00 Other | | 0.01828 | | | 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: 497568 ave 497568 max 497568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497568 Ave neighs/atom = 124.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923885818137, Press = -0.324338773575697 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 341.12376 -17819.538 0 -17643.208 -2.6181785 41634.519 60000 329.01283 -17820.089 0 -17650.019 798.777 41619.05 Loop time of 13.6443 on 1 procs for 1000 steps with 4000 atoms Performance: 6.332 ns/day, 3.790 hours/ns, 73.291 timesteps/s 91.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.458 | 13.458 | 13.458 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033295 | 0.033295 | 0.033295 | 0.0 | 0.24 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13468 | 0.13468 | 0.13468 | 0.0 | 0.99 Other | | 0.01785 | | | 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: 497816 ave 497816 max 497816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497816 Ave neighs/atom = 124.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930482624475, Press = 0.346298799301874 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 329.01283 -17820.089 0 -17650.019 798.777 41619.05 61000 336.17062 -17820.715 0 -17646.945 -4745.2383 41686.146 Loop time of 14.0749 on 1 procs for 1000 steps with 4000 atoms Performance: 6.139 ns/day, 3.910 hours/ns, 71.049 timesteps/s 94.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.866 | 13.866 | 13.866 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034802 | 0.034802 | 0.034802 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14196 | 0.14196 | 0.14196 | 0.0 | 1.01 Other | | 0.03177 | | | 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: 497956 ave 497956 max 497956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497956 Ave neighs/atom = 124.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940761651791, Press = 0.497434093690148 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 336.17062 -17820.715 0 -17646.945 -4745.2383 41686.146 62000 332.66096 -17821.493 0 -17649.537 -1166.7801 41638.927 Loop time of 13.4362 on 1 procs for 1000 steps with 4000 atoms Performance: 6.430 ns/day, 3.732 hours/ns, 74.426 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 | 13.264 | 13.264 | 13.264 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032486 | 0.032486 | 0.032486 | 0.0 | 0.24 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12083 | 0.12083 | 0.12083 | 0.0 | 0.90 Other | | 0.01859 | | | 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: 497735 ave 497735 max 497735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497735 Ave neighs/atom = 124.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943301324879, Press = 0.991936896956638 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 332.66096 -17821.493 0 -17649.537 -1166.7801 41638.927 63000 340.80754 -17823.657 0 -17647.489 -375.03389 41626.704 Loop time of 13.8287 on 1 procs for 1000 steps with 4000 atoms Performance: 6.248 ns/day, 3.841 hours/ns, 72.313 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 | 13.604 | 13.604 | 13.604 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050563 | 0.050563 | 0.050563 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15459 | 0.15459 | 0.15459 | 0.0 | 1.12 Other | | 0.01925 | | | 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: 497802 ave 497802 max 497802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497802 Ave neighs/atom = 124.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943212161024, Press = 0.0135007048175316 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 340.80754 -17823.657 0 -17647.489 -375.03389 41626.704 64000 332.39642 -17819.516 0 -17647.697 -100.7015 41633.373 Loop time of 12.4983 on 1 procs for 1000 steps with 4000 atoms Performance: 6.913 ns/day, 3.472 hours/ns, 80.011 timesteps/s 96.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.333 | 12.333 | 12.333 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032253 | 0.032253 | 0.032253 | 0.0 | 0.26 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.11547 | 0.11547 | 0.11547 | 0.0 | 0.92 Other | | 0.01742 | | | 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: 497679 ave 497679 max 497679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497679 Ave neighs/atom = 124.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934877702946, Press = -0.0686217615095738 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 332.39642 -17819.516 0 -17647.697 -100.7015 41633.373 65000 332.80571 -17819.284 0 -17647.253 2811.0315 41599.517 Loop time of 14.2797 on 1 procs for 1000 steps with 4000 atoms Performance: 6.051 ns/day, 3.967 hours/ns, 70.029 timesteps/s 86.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.105 | 14.105 | 14.105 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032637 | 0.032637 | 0.032637 | 0.0 | 0.23 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12431 | 0.12431 | 0.12431 | 0.0 | 0.87 Other | | 0.01777 | | | 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: 497931 ave 497931 max 497931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497931 Ave neighs/atom = 124.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942278844291, Press = 0.339075409101796 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 332.80571 -17819.284 0 -17647.253 2811.0315 41599.517 66000 327.45891 -17819.017 0 -17649.749 1537.7987 41612.073 Loop time of 13.5944 on 1 procs for 1000 steps with 4000 atoms Performance: 6.356 ns/day, 3.776 hours/ns, 73.560 timesteps/s 89.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.388 | 13.388 | 13.388 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032597 | 0.032597 | 0.032597 | 0.0 | 0.24 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14038 | 0.14038 | 0.14038 | 0.0 | 1.03 Other | | 0.03359 | | | 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: 497965 ave 497965 max 497965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497965 Ave neighs/atom = 124.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.946159125342, Press = -0.67881631769297 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 327.45891 -17819.017 0 -17649.749 1537.7987 41612.073 67000 333.05601 -17818.01 0 -17645.85 -782.59061 41649.873 Loop time of 14.1182 on 1 procs for 1000 steps with 4000 atoms Performance: 6.120 ns/day, 3.922 hours/ns, 70.830 timesteps/s 88.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.927 | 13.927 | 13.927 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034268 | 0.034268 | 0.034268 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13852 | 0.13852 | 0.13852 | 0.0 | 0.98 Other | | 0.01852 | | | 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: 497856 ave 497856 max 497856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497856 Ave neighs/atom = 124.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943952319271, Press = 0.351502769527996 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 333.05601 -17818.01 0 -17645.85 -782.59061 41649.873 68000 328.01525 -17819.219 0 -17649.664 3138.3082 41596.587 Loop time of 15.0125 on 1 procs for 1000 steps with 4000 atoms Performance: 5.755 ns/day, 4.170 hours/ns, 66.611 timesteps/s 86.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.831 | 14.831 | 14.831 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034553 | 0.034553 | 0.034553 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12735 | 0.12735 | 0.12735 | 0.0 | 0.85 Other | | 0.01908 | | | 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: 497625 ave 497625 max 497625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497625 Ave neighs/atom = 124.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94012090029, Press = 0.0584056764611446 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 328.01525 -17819.219 0 -17649.664 3138.3082 41596.587 69000 335.17839 -17817.901 0 -17644.643 -701.10397 41645.594 Loop time of 13.7002 on 1 procs for 1000 steps with 4000 atoms Performance: 6.306 ns/day, 3.806 hours/ns, 72.992 timesteps/s 88.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.489 | 13.489 | 13.489 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032056 | 0.032056 | 0.032056 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16164 | 0.16164 | 0.16164 | 0.0 | 1.18 Other | | 0.01798 | | | 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: 498008 ave 498008 max 498008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498008 Ave neighs/atom = 124.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.949757792132, Press = 0.22091394073051 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 335.17839 -17817.901 0 -17644.643 -701.10397 41645.594 70000 327.73166 -17817.474 0 -17648.066 669.18851 41626.633 Loop time of 13.6431 on 1 procs for 1000 steps with 4000 atoms Performance: 6.333 ns/day, 3.790 hours/ns, 73.297 timesteps/s 89.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.458 | 13.458 | 13.458 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032564 | 0.032564 | 0.032564 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13432 | 0.13432 | 0.13432 | 0.0 | 0.98 Other | | 0.01795 | | | 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: 497764 ave 497764 max 497764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497764 Ave neighs/atom = 124.441 Neighbor list builds = 0 Dangerous builds = 0 41628.1096134278 ALL DONE Total wall time: 0:18:13 1.2766530511925 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 297.88008 -17844.232 0 -17690.254 -842.62411 41569.675 71000 290.41101 -17847.708 0 -17697.591 1690.8307 41528.063 Loop time of 12.9272 on 1 procs for 1000 steps with 4000 atoms Performance: 6.684 ns/day, 3.591 hours/ns, 77.356 timesteps/s 96.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.754 | 12.754 | 12.754 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033931 | 0.033931 | 0.033931 | 0.0 | 0.26 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.94 Other | | 0.01832 | | | 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: 498159 ave 498159 max 498159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498159 Ave neighs/atom = 124.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.484283365991, Press = -1.0869877327476 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 290.41101 -17847.708 0 -17697.591 1690.8307 41528.063 72000 291.47478 -17842.07 0 -17691.404 -1007.5101 41573.127 Loop time of 14.3179 on 1 procs for 1000 steps with 4000 atoms Performance: 6.034 ns/day, 3.977 hours/ns, 69.843 timesteps/s 91.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.136 | 14.136 | 14.136 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035225 | 0.035225 | 0.035225 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12807 | 0.12807 | 0.12807 | 0.0 | 0.89 Other | | 0.0186 | | | 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: 498020 ave 498020 max 498020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498020 Ave neighs/atom = 124.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.455185802287, Press = 0.27260357505015 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 291.47478 -17842.07 0 -17691.404 -1007.5101 41573.127 73000 291.38716 -17844.239 0 -17693.618 -2521.1319 41587.513 Loop time of 12.5296 on 1 procs for 1000 steps with 4000 atoms Performance: 6.896 ns/day, 3.480 hours/ns, 79.811 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 | 12.351 | 12.351 | 12.351 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03251 | 0.03251 | 0.03251 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12852 | 0.12852 | 0.12852 | 0.0 | 1.03 Other | | 0.01721 | | | 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: 498104 ave 498104 max 498104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498104 Ave neighs/atom = 124.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.460971229832, Press = -1.60979207281835 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 291.38716 -17844.239 0 -17693.618 -2521.1319 41587.513 74000 294.96015 -17844.262 0 -17691.794 -102.97604 41559.926 Loop time of 11.9576 on 1 procs for 1000 steps with 4000 atoms Performance: 7.226 ns/day, 3.322 hours/ns, 83.629 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 | 11.792 | 11.792 | 11.792 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032072 | 0.032072 | 0.032072 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11607 | 0.11607 | 0.11607 | 0.0 | 0.97 Other | | 0.01766 | | | 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: 497780 ave 497780 max 497780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497780 Ave neighs/atom = 124.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.455015969788, Press = -0.167641513836293 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 294.96015 -17844.262 0 -17691.794 -102.97604 41559.926 75000 289.10613 -17843.796 0 -17694.353 -491.94695 41563.506 Loop time of 11.8861 on 1 procs for 1000 steps with 4000 atoms Performance: 7.269 ns/day, 3.302 hours/ns, 84.132 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 | 11.721 | 11.721 | 11.721 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032115 | 0.032115 | 0.032115 | 0.0 | 0.27 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.116 | 0.116 | 0.116 | 0.0 | 0.98 Other | | 0.01725 | | | 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: 497969 ave 497969 max 497969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497969 Ave neighs/atom = 124.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.446736472005, Press = -0.54830097391585 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 289.10613 -17843.796 0 -17694.353 -491.94695 41563.506 76000 293.59418 -17839.396 0 -17687.634 1967.7154 41546.136 Loop time of 11.8484 on 1 procs for 1000 steps with 4000 atoms Performance: 7.292 ns/day, 3.291 hours/ns, 84.399 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 | 11.684 | 11.684 | 11.684 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032193 | 0.032193 | 0.032193 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11504 | 0.11504 | 0.11504 | 0.0 | 0.97 Other | | 0.01715 | | | 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: 498029 ave 498029 max 498029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498029 Ave neighs/atom = 124.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.45373148187, Press = -0.559556130624856 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 293.59418 -17839.396 0 -17687.634 1967.7154 41546.136 77000 286.5806 -17843.487 0 -17695.351 2906.5246 41524.633 Loop time of 11.9244 on 1 procs for 1000 steps with 4000 atoms Performance: 7.246 ns/day, 3.312 hours/ns, 83.862 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 | 11.759 | 11.759 | 11.759 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032048 | 0.032048 | 0.032048 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11584 | 0.11584 | 0.11584 | 0.0 | 0.97 Other | | 0.01747 | | | 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: 498182 ave 498182 max 498182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498182 Ave neighs/atom = 124.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.462003410361, Press = 0.0374204645931535 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 286.5806 -17843.487 0 -17695.351 2906.5246 41524.633 78000 297.25679 -17841.868 0 -17688.212 1581.6151 41542.88 Loop time of 11.8747 on 1 procs for 1000 steps with 4000 atoms Performance: 7.276 ns/day, 3.299 hours/ns, 84.213 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 | 11.709 | 11.709 | 11.709 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031987 | 0.031987 | 0.031987 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.11621 | 0.11621 | 0.11621 | 0.0 | 0.98 Other | | 0.01746 | | | 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: 498077 ave 498077 max 498077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498077 Ave neighs/atom = 124.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.464461362404, Press = 0.036848355487913 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 297.25679 -17841.868 0 -17688.212 1581.6151 41542.88 79000 295.52649 -17846.55 0 -17693.79 -2863.3661 41584.919 Loop time of 11.9099 on 1 procs for 1000 steps with 4000 atoms Performance: 7.254 ns/day, 3.308 hours/ns, 83.964 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 | 11.745 | 11.745 | 11.745 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032249 | 0.032249 | 0.032249 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11575 | 0.11575 | 0.11575 | 0.0 | 0.97 Other | | 0.0173 | | | 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: 498074 ave 498074 max 498074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498074 Ave neighs/atom = 124.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.480775246232, Press = 0.0709048212388989 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 295.52649 -17846.55 0 -17693.79 -2863.3661 41584.919 80000 297.68013 -17842.848 0 -17688.973 -2524.6592 41589.803 Loop time of 11.9221 on 1 procs for 1000 steps with 4000 atoms Performance: 7.247 ns/day, 3.312 hours/ns, 83.878 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 | 11.756 | 11.756 | 11.756 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032548 | 0.032548 | 0.032548 | 0.0 | 0.27 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11582 | 0.11582 | 0.11582 | 0.0 | 0.97 Other | | 0.01734 | | | 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: 497582 ave 497582 max 497582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497582 Ave neighs/atom = 124.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.494706376045, Press = -0.745416599296726 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 297.68013 -17842.848 0 -17688.973 -2524.6592 41589.803 81000 290.75711 -17845.396 0 -17695.101 1454.6931 41536.634 Loop time of 11.8926 on 1 procs for 1000 steps with 4000 atoms Performance: 7.265 ns/day, 3.303 hours/ns, 84.086 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 | 11.728 | 11.728 | 11.728 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032049 | 0.032049 | 0.032049 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11515 | 0.11515 | 0.11515 | 0.0 | 0.97 Other | | 0.01728 | | | 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: 498030 ave 498030 max 498030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498030 Ave neighs/atom = 124.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.481407829043, Press = 0.0767110964670072 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 290.75711 -17845.396 0 -17695.101 1454.6931 41536.634 82000 290.71108 -17842.685 0 -17692.413 -208.28185 41565.547 Loop time of 11.9729 on 1 procs for 1000 steps with 4000 atoms Performance: 7.216 ns/day, 3.326 hours/ns, 83.522 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 | 11.806 | 11.806 | 11.806 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032501 | 0.032501 | 0.032501 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11716 | 0.11716 | 0.11716 | 0.0 | 0.98 Other | | 0.01737 | | | 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: 498206 ave 498206 max 498206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498206 Ave neighs/atom = 124.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.480086149674, Press = -0.129852784429456 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 290.71108 -17842.685 0 -17692.413 -208.28185 41565.547 83000 293.2973 -17845.233 0 -17693.624 -1934.3777 41578.628 Loop time of 12.0103 on 1 procs for 1000 steps with 4000 atoms Performance: 7.194 ns/day, 3.336 hours/ns, 83.262 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 | 11.844 | 11.844 | 11.844 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032881 | 0.032881 | 0.032881 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11645 | 0.11645 | 0.11645 | 0.0 | 0.97 Other | | 0.01708 | | | 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: 498052 ave 498052 max 498052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498052 Ave neighs/atom = 124.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.44856038859, Press = -0.0404833527380367 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 293.2973 -17845.233 0 -17693.624 -1934.3777 41578.628 84000 293.84223 -17843.344 0 -17691.453 -2068.6246 41585.462 Loop time of 11.9564 on 1 procs for 1000 steps with 4000 atoms Performance: 7.226 ns/day, 3.321 hours/ns, 83.637 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 | 11.79 | 11.79 | 11.79 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032688 | 0.032688 | 0.032688 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11639 | 0.11639 | 0.11639 | 0.0 | 0.97 Other | | 0.01746 | | | 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: 497848 ave 497848 max 497848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497848 Ave neighs/atom = 124.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.448040485355, Press = -0.429907423122915 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 293.84223 -17843.344 0 -17691.453 -2068.6246 41585.462 85000 290.84387 -17845.302 0 -17694.962 1376.2623 41537.574 Loop time of 11.8901 on 1 procs for 1000 steps with 4000 atoms Performance: 7.267 ns/day, 3.303 hours/ns, 84.104 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 | 11.725 | 11.725 | 11.725 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031906 | 0.031906 | 0.031906 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11588 | 0.11588 | 0.11588 | 0.0 | 0.97 Other | | 0.01713 | | | 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: 497849 ave 497849 max 497849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497849 Ave neighs/atom = 124.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.449386482369, Press = -0.39217644393412 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 290.84387 -17845.302 0 -17694.962 1376.2623 41537.574 86000 302.49668 -17844.383 0 -17688.019 -2276.6503 41589.105 Loop time of 11.7845 on 1 procs for 1000 steps with 4000 atoms Performance: 7.332 ns/day, 3.273 hours/ns, 84.857 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 | 11.621 | 11.621 | 11.621 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031759 | 0.031759 | 0.031759 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11439 | 0.11439 | 0.11439 | 0.0 | 0.97 Other | | 0.01703 | | | 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: 498174 ave 498174 max 498174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498174 Ave neighs/atom = 124.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.452452839465, Press = -0.482113996491862 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 302.49668 -17844.383 0 -17688.019 -2276.6503 41589.105 87000 294.26411 -17844.37 0 -17692.261 1189.812 41547.645 Loop time of 11.9726 on 1 procs for 1000 steps with 4000 atoms Performance: 7.217 ns/day, 3.326 hours/ns, 83.524 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 | 11.806 | 11.806 | 11.806 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032293 | 0.032293 | 0.032293 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11705 | 0.11705 | 0.11705 | 0.0 | 0.98 Other | | 0.01759 | | | 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: 497905 ave 497905 max 497905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497905 Ave neighs/atom = 124.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.452527842035, Press = -0.924542889495207 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 294.26411 -17844.37 0 -17692.261 1189.812 41547.645 88000 296.32031 -17843.288 0 -17690.116 1065.2134 41549.767 Loop time of 11.9114 on 1 procs for 1000 steps with 4000 atoms Performance: 7.254 ns/day, 3.309 hours/ns, 83.953 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 | 11.745 | 11.745 | 11.745 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032233 | 0.032233 | 0.032233 | 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 | | 0.0175 | | | 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: 498060 ave 498060 max 498060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498060 Ave neighs/atom = 124.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.459110626212, Press = -0.0936763206881146 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 296.32031 -17843.288 0 -17690.116 1065.2134 41549.767 89000 296.24437 -17844.756 0 -17691.624 -263.96911 41562.266 Loop time of 11.8223 on 1 procs for 1000 steps with 4000 atoms Performance: 7.308 ns/day, 3.284 hours/ns, 84.586 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 | 11.657 | 11.657 | 11.657 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032097 | 0.032097 | 0.032097 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11544 | 0.11544 | 0.11544 | 0.0 | 0.98 Other | | 0.01733 | | | 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: 497935 ave 497935 max 497935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497935 Ave neighs/atom = 124.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.465380162896, Press = -0.974244241009891 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 296.24437 -17844.756 0 -17691.624 -263.96911 41562.266 90000 294.02543 -17845.195 0 -17693.21 4025.8832 41507.914 Loop time of 11.8206 on 1 procs for 1000 steps with 4000 atoms Performance: 7.309 ns/day, 3.284 hours/ns, 84.598 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 | 11.656 | 11.656 | 11.656 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032135 | 0.032135 | 0.032135 | 0.0 | 0.27 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11564 | 0.11564 | 0.11564 | 0.0 | 0.98 Other | | 0.01716 | | | 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: 497921 ave 497921 max 497921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497921 Ave neighs/atom = 124.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.4813494475, Press = -0.681602226510007 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 294.02543 -17845.195 0 -17693.21 4025.8832 41507.914 91000 294.12768 -17842 0 -17689.962 3321.1869 41524.626 Loop time of 11.9364 on 1 procs for 1000 steps with 4000 atoms Performance: 7.238 ns/day, 3.316 hours/ns, 83.778 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 | 11.769 | 11.769 | 11.769 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032351 | 0.032351 | 0.032351 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11765 | 0.11765 | 0.11765 | 0.0 | 0.99 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: 498231 ave 498231 max 498231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498231 Ave neighs/atom = 124.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.476307393322, Press = -0.465560322566381 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 294.12768 -17842 0 -17689.962 3321.1869 41524.626 92000 289.99117 -17846.486 0 -17696.586 4487.6863 41499.266 Loop time of 11.9146 on 1 procs for 1000 steps with 4000 atoms Performance: 7.252 ns/day, 3.310 hours/ns, 83.931 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 | 11.749 | 11.749 | 11.749 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032029 | 0.032029 | 0.032029 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11583 | 0.11583 | 0.11583 | 0.0 | 0.97 Other | | 0.0173 | | | 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: 498274 ave 498274 max 498274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498274 Ave neighs/atom = 124.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.456553565087, Press = 0.535790944008748 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 289.99117 -17846.486 0 -17696.586 4487.6863 41499.266 93000 291.1777 -17841.861 0 -17691.348 2951.4552 41527.932 Loop time of 11.9017 on 1 procs for 1000 steps with 4000 atoms Performance: 7.259 ns/day, 3.306 hours/ns, 84.022 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 | 11.735 | 11.735 | 11.735 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03279 | 0.03279 | 0.03279 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11649 | 0.11649 | 0.11649 | 0.0 | 0.98 Other | | 0.01705 | | | 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: 498304 ave 498304 max 498304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498304 Ave neighs/atom = 124.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.443221963076, Press = 0.053992559118886 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 291.1777 -17841.861 0 -17691.348 2951.4552 41527.932 94000 293.71692 -17844.03 0 -17692.204 -46.508207 41557.834 Loop time of 11.9171 on 1 procs for 1000 steps with 4000 atoms Performance: 7.250 ns/day, 3.310 hours/ns, 83.913 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 | 11.751 | 11.751 | 11.751 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03207 | 0.03207 | 0.03207 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11645 | 0.11645 | 0.11645 | 0.0 | 0.98 Other | | 0.01715 | | | 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: 498188 ave 498188 max 498188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498188 Ave neighs/atom = 124.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.422575708762, Press = 0.302225623858409 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 293.71692 -17844.03 0 -17692.204 -46.508207 41557.834 95000 289.93898 -17844.433 0 -17694.561 330.04024 41549.693 Loop time of 11.8956 on 1 procs for 1000 steps with 4000 atoms Performance: 7.263 ns/day, 3.304 hours/ns, 84.065 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 | 11.73 | 11.73 | 11.73 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031956 | 0.031956 | 0.031956 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11666 | 0.11666 | 0.11666 | 0.0 | 0.98 Other | | 0.01727 | | | 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: 498023 ave 498023 max 498023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498023 Ave neighs/atom = 124.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.429724017057, Press = -0.512538723299465 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 289.93898 -17844.433 0 -17694.561 330.04024 41549.693 96000 295.97472 -17839.112 0 -17686.119 1121.9824 41557.976 Loop time of 11.7899 on 1 procs for 1000 steps with 4000 atoms Performance: 7.328 ns/day, 3.275 hours/ns, 84.818 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 | 11.627 | 11.627 | 11.627 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031809 | 0.031809 | 0.031809 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11427 | 0.11427 | 0.11427 | 0.0 | 0.97 Other | | 0.01707 | | | 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: 498178 ave 498178 max 498178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498178 Ave neighs/atom = 124.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.439776523116, Press = -0.279285706253055 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 295.97472 -17839.112 0 -17686.119 1121.9824 41557.976 97000 287.40977 -17842.776 0 -17694.211 -1400.716 41576.308 Loop time of 11.8864 on 1 procs for 1000 steps with 4000 atoms Performance: 7.269 ns/day, 3.302 hours/ns, 84.130 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 | 11.722 | 11.722 | 11.722 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031655 | 0.031655 | 0.031655 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11551 | 0.11551 | 0.11551 | 0.0 | 0.97 Other | | 0.01752 | | | 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: 498034 ave 498034 max 498034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498034 Ave neighs/atom = 124.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.451074814273, Press = -0.489221117781046 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 287.40977 -17842.776 0 -17694.211 -1400.716 41576.308 98000 294.33695 -17843.013 0 -17690.867 -68.971856 41560.879 Loop time of 11.8915 on 1 procs for 1000 steps with 4000 atoms Performance: 7.266 ns/day, 3.303 hours/ns, 84.094 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 | 11.725 | 11.725 | 11.725 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032395 | 0.032395 | 0.032395 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1163 | 0.1163 | 0.1163 | 0.0 | 0.98 Other | | 0.01729 | | | 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: 497963 ave 497963 max 497963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497963 Ave neighs/atom = 124.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.456873792088, Press = 0.0369770775802679 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 294.33695 -17843.013 0 -17690.867 -68.971856 41560.879 99000 288.09656 -17846.137 0 -17697.216 -2344.1666 41577.271 Loop time of 11.9355 on 1 procs for 1000 steps with 4000 atoms Performance: 7.239 ns/day, 3.315 hours/ns, 83.784 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 | 11.77 | 11.77 | 11.77 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032337 | 0.032337 | 0.032337 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11604 | 0.11604 | 0.11604 | 0.0 | 0.97 Other | | 0.01746 | | | 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: 498055 ave 498055 max 498055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498055 Ave neighs/atom = 124.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.443753115647, Press = -0.324525576013554 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 288.09656 -17846.137 0 -17697.216 -2344.1666 41577.271 100000 291.1315 -17842.167 0 -17691.678 2587.7087 41530.854 Loop time of 11.818 on 1 procs for 1000 steps with 4000 atoms Performance: 7.311 ns/day, 3.283 hours/ns, 84.617 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 | 11.652 | 11.652 | 11.652 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032549 | 0.032549 | 0.032549 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11648 | 0.11648 | 0.11648 | 0.0 | 0.99 Other | | 0.01712 | | | 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: 497940 ave 497940 max 497940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497940 Ave neighs/atom = 124.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.441248357948, Press = -0.421523679243471 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 291.1315 -17842.167 0 -17691.678 2587.7087 41530.854 101000 296.29289 -17847.931 0 -17694.774 -3622.8995 41588.944 Loop time of 11.8907 on 1 procs for 1000 steps with 4000 atoms Performance: 7.266 ns/day, 3.303 hours/ns, 84.099 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 | 11.726 | 11.726 | 11.726 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032069 | 0.032069 | 0.032069 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11578 | 0.11578 | 0.11578 | 0.0 | 0.97 Other | | 0.01717 | | | 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: 498124 ave 498124 max 498124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498124 Ave neighs/atom = 124.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.436212970944, Press = 0.372804173961324 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 296.29289 -17847.931 0 -17694.774 -3622.8995 41588.944 102000 289.83377 -17841.36 0 -17691.542 -2239.0785 41587.675 Loop time of 11.9187 on 1 procs for 1000 steps with 4000 atoms Performance: 7.249 ns/day, 3.311 hours/ns, 83.902 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 | 11.753 | 11.753 | 11.753 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03238 | 0.03238 | 0.03238 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11617 | 0.11617 | 0.11617 | 0.0 | 0.97 Other | | 0.01749 | | | 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: 497932 ave 497932 max 497932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497932 Ave neighs/atom = 124.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.427583184964, Press = -0.803646322456035 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 289.83377 -17841.36 0 -17691.542 -2239.0785 41587.675 103000 290.63556 -17844.108 0 -17693.876 432.28182 41551.01 Loop time of 11.8514 on 1 procs for 1000 steps with 4000 atoms Performance: 7.290 ns/day, 3.292 hours/ns, 84.378 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 | 11.686 | 11.686 | 11.686 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031961 | 0.031961 | 0.031961 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1159 | 0.1159 | 0.1159 | 0.0 | 0.98 Other | | 0.01774 | | | 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: 497864 ave 497864 max 497864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497864 Ave neighs/atom = 124.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.434920594998, Press = 0.387220849331506 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 290.63556 -17844.108 0 -17693.876 432.28182 41551.01 104000 300.88436 -17840.313 0 -17684.782 -2691.9465 41599.941 Loop time of 11.9695 on 1 procs for 1000 steps with 4000 atoms Performance: 7.218 ns/day, 3.325 hours/ns, 83.546 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 | 11.803 | 11.803 | 11.803 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032478 | 0.032478 | 0.032478 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11676 | 0.11676 | 0.11676 | 0.0 | 0.98 Other | | 0.0174 | | | 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: 498066 ave 498066 max 498066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498066 Ave neighs/atom = 124.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.442242982603, Press = -0.0843780278788324 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 300.88436 -17840.313 0 -17684.782 -2691.9465 41599.941 105000 288.89837 -17843.496 0 -17694.162 1779.2947 41534.854 Loop time of 11.8341 on 1 procs for 1000 steps with 4000 atoms Performance: 7.301 ns/day, 3.287 hours/ns, 84.502 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 | 11.669 | 11.669 | 11.669 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032259 | 0.032259 | 0.032259 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11584 | 0.11584 | 0.11584 | 0.0 | 0.98 Other | | 0.0174 | | | 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: 497926 ave 497926 max 497926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497926 Ave neighs/atom = 124.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.448602180101, Press = -0.182813709038177 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 288.89837 -17843.496 0 -17694.162 1779.2947 41534.854 106000 288.57523 -17842.784 0 -17693.616 2320.7588 41529.904 Loop time of 11.9004 on 1 procs for 1000 steps with 4000 atoms Performance: 7.260 ns/day, 3.306 hours/ns, 84.031 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 | 11.735 | 11.735 | 11.735 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032238 | 0.032238 | 0.032238 | 0.0 | 0.27 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11597 | 0.11597 | 0.11597 | 0.0 | 0.97 Other | | 0.01738 | | | 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: 498199 ave 498199 max 498199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498199 Ave neighs/atom = 124.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.450227730932, Press = 0.0813609179749593 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 288.57523 -17842.784 0 -17693.616 2320.7588 41529.904 107000 297.83168 -17842.823 0 -17688.871 684.78662 41551.072 Loop time of 11.9285 on 1 procs for 1000 steps with 4000 atoms Performance: 7.243 ns/day, 3.313 hours/ns, 83.833 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 | 11.76 | 11.76 | 11.76 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032517 | 0.032517 | 0.032517 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11695 | 0.11695 | 0.11695 | 0.0 | 0.98 Other | | 0.01856 | | | 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: 498068 ave 498068 max 498068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498068 Ave neighs/atom = 124.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.458071771176, Press = 0.0248125641513324 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 297.83168 -17842.823 0 -17688.871 684.78662 41551.072 108000 287.1166 -17846.065 0 -17697.652 1594.9972 41533.309 Loop time of 11.8324 on 1 procs for 1000 steps with 4000 atoms Performance: 7.302 ns/day, 3.287 hours/ns, 84.514 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 | 11.667 | 11.667 | 11.667 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032252 | 0.032252 | 0.032252 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11589 | 0.11589 | 0.11589 | 0.0 | 0.98 Other | | 0.01715 | | | 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: 497891 ave 497891 max 497891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497891 Ave neighs/atom = 124.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.450938067699, Press = 0.348976652224079 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 287.1166 -17846.065 0 -17697.652 1594.9972 41533.309 109000 302.25403 -17845.471 0 -17689.232 -2145.0874 41578.792 Loop time of 11.8458 on 1 procs for 1000 steps with 4000 atoms Performance: 7.294 ns/day, 3.290 hours/ns, 84.418 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 | 11.681 | 11.681 | 11.681 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032355 | 0.032355 | 0.032355 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11506 | 0.11506 | 0.11506 | 0.0 | 0.97 Other | | 0.01723 | | | 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: 498028 ave 498028 max 498028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498028 Ave neighs/atom = 124.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.436427746032, Press = -0.46784710252199 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 302.25403 -17845.471 0 -17689.232 -2145.0874 41578.792 110000 294.10935 -17842.584 0 -17690.556 1577.407 41544.249 Loop time of 11.9382 on 1 procs for 1000 steps with 4000 atoms Performance: 7.237 ns/day, 3.316 hours/ns, 83.765 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 | 11.773 | 11.773 | 11.773 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032252 | 0.032252 | 0.032252 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11601 | 0.11601 | 0.11601 | 0.0 | 0.97 Other | | 0.01712 | | | 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: 497854 ave 497854 max 497854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497854 Ave neighs/atom = 124.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.433892204692, Press = 0.2410474398964 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 294.10935 -17842.584 0 -17690.556 1577.407 41544.249 111000 296.23793 -17844.029 0 -17690.901 -4663.6153 41610.561 Loop time of 11.8412 on 1 procs for 1000 steps with 4000 atoms Performance: 7.297 ns/day, 3.289 hours/ns, 84.451 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 | 11.675 | 11.675 | 11.675 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032468 | 0.032468 | 0.032468 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11579 | 0.11579 | 0.11579 | 0.0 | 0.98 Other | | 0.01749 | | | 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: 497960 ave 497960 max 497960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497960 Ave neighs/atom = 124.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.454780185642, Press = -0.0462676768853845 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 296.23793 -17844.029 0 -17690.901 -4663.6153 41610.561 112000 291.07974 -17841.947 0 -17691.484 211.44196 41560.46 Loop time of 11.8999 on 1 procs for 1000 steps with 4000 atoms Performance: 7.261 ns/day, 3.306 hours/ns, 84.034 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 | 11.735 | 11.735 | 11.735 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032216 | 0.032216 | 0.032216 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11547 | 0.11547 | 0.11547 | 0.0 | 0.97 Other | | 0.01715 | | | 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: 497734 ave 497734 max 497734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497734 Ave neighs/atom = 124.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.457961174371, Press = -0.292241152736449 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 291.07974 -17841.947 0 -17691.484 211.44196 41560.46 113000 295.90622 -17839.617 0 -17686.66 -751.01672 41575.942 Loop time of 11.8332 on 1 procs for 1000 steps with 4000 atoms Performance: 7.301 ns/day, 3.287 hours/ns, 84.508 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 | 11.668 | 11.668 | 11.668 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032106 | 0.032106 | 0.032106 | 0.0 | 0.27 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11588 | 0.11588 | 0.11588 | 0.0 | 0.98 Other | | 0.01738 | | | 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: 498074 ave 498074 max 498074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498074 Ave neighs/atom = 124.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.474029076272, Press = -0.101000931865676 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 295.90622 -17839.617 0 -17686.66 -751.01672 41575.942 114000 286.59648 -17842.473 0 -17694.328 358.0612 41555.202 Loop time of 11.8964 on 1 procs for 1000 steps with 4000 atoms Performance: 7.263 ns/day, 3.305 hours/ns, 84.059 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 | 11.731 | 11.731 | 11.731 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032228 | 0.032228 | 0.032228 | 0.0 | 0.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.11602 | 0.11602 | 0.11602 | 0.0 | 0.98 Other | | 0.01761 | | | 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: 498175 ave 498175 max 498175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498175 Ave neighs/atom = 124.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.472942451994, Press = 0.0916608092230492 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 286.59648 -17842.473 0 -17694.328 358.0612 41555.202 115000 297.97947 -17843.892 0 -17689.863 1663.7176 41537.78 Loop time of 11.699 on 1 procs for 1000 steps with 4000 atoms Performance: 7.385 ns/day, 3.250 hours/ns, 85.478 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 | 11.533 | 11.533 | 11.533 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032163 | 0.032163 | 0.032163 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11593 | 0.11593 | 0.11593 | 0.0 | 0.99 Other | | 0.01754 | | | 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: 498030 ave 498030 max 498030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498030 Ave neighs/atom = 124.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.471586963638, Press = -0.168347492219938 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 297.97947 -17843.892 0 -17689.863 1663.7176 41537.78 116000 294.4851 -17844.674 0 -17692.452 -1235.299 41568.197 Loop time of 11.8324 on 1 procs for 1000 steps with 4000 atoms Performance: 7.302 ns/day, 3.287 hours/ns, 84.514 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 | 11.667 | 11.667 | 11.667 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032429 | 0.032429 | 0.032429 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11569 | 0.11569 | 0.11569 | 0.0 | 0.98 Other | | 0.01741 | | | 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: 498017 ave 498017 max 498017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498017 Ave neighs/atom = 124.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.467320209947, Press = 0.330485334500494 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 294.4851 -17844.674 0 -17692.452 -1235.299 41568.197 117000 299.8444 -17842.594 0 -17687.601 -344.94151 41563.939 Loop time of 11.7875 on 1 procs for 1000 steps with 4000 atoms Performance: 7.330 ns/day, 3.274 hours/ns, 84.836 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 | 11.622 | 11.622 | 11.622 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031981 | 0.031981 | 0.031981 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11547 | 0.11547 | 0.11547 | 0.0 | 0.98 Other | | 0.01784 | | | 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: 498060 ave 498060 max 498060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498060 Ave neighs/atom = 124.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.473316000371, Press = -0.208650706534695 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 299.8444 -17842.594 0 -17687.601 -344.94151 41563.939 118000 292.1916 -17843.883 0 -17692.846 879.10583 41546.824 Loop time of 11.8272 on 1 procs for 1000 steps with 4000 atoms Performance: 7.305 ns/day, 3.285 hours/ns, 84.551 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 | 11.662 | 11.662 | 11.662 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032243 | 0.032243 | 0.032243 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11578 | 0.11578 | 0.11578 | 0.0 | 0.98 Other | | 0.01747 | | | 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: 498079 ave 498079 max 498079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498079 Ave neighs/atom = 124.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.477219063698, Press = 0.0175665775377255 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 292.1916 -17843.883 0 -17692.846 879.10583 41546.824 119000 300.28761 -17840.923 0 -17685.701 -1029.6385 41579.583 Loop time of 11.9515 on 1 procs for 1000 steps with 4000 atoms Performance: 7.229 ns/day, 3.320 hours/ns, 83.671 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 | 11.786 | 11.786 | 11.786 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032616 | 0.032616 | 0.032616 | 0.0 | 0.27 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11528 | 0.11528 | 0.11528 | 0.0 | 0.96 Other | | 0.01749 | | | 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: 498185 ave 498185 max 498185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498185 Ave neighs/atom = 124.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.491764921666, Press = 0.194408748236041 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 300.28761 -17840.923 0 -17685.701 -1029.6385 41579.583 120000 296.63319 -17846.654 0 -17693.321 -2497.4947 41579.49 Loop time of 11.9377 on 1 procs for 1000 steps with 4000 atoms Performance: 7.238 ns/day, 3.316 hours/ns, 83.768 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 | 11.77 | 11.77 | 11.77 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033203 | 0.033203 | 0.033203 | 0.0 | 0.28 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11672 | 0.11672 | 0.11672 | 0.0 | 0.98 Other | | 0.01753 | | | 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: 498028 ave 498028 max 498028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498028 Ave neighs/atom = 124.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.496223932111, Press = 0.0504874016601649 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 296.63319 -17846.654 0 -17693.321 -2497.4947 41579.49 121000 289.8312 -17843.853 0 -17694.036 -1065.7461 41569.887 Loop time of 11.8801 on 1 procs for 1000 steps with 4000 atoms Performance: 7.273 ns/day, 3.300 hours/ns, 84.174 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 | 11.715 | 11.715 | 11.715 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032246 | 0.032246 | 0.032246 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11522 | 0.11522 | 0.11522 | 0.0 | 0.97 Other | | 0.01742 | | | 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: 497979 ave 497979 max 497979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497979 Ave neighs/atom = 124.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.502716952193, Press = -0.12570159594675 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 289.8312 -17843.853 0 -17694.036 -1065.7461 41569.887 122000 290.13449 -17847.033 0 -17697.059 -1676.6856 41568.533 Loop time of 11.9697 on 1 procs for 1000 steps with 4000 atoms Performance: 7.218 ns/day, 3.325 hours/ns, 83.544 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 | 11.803 | 11.803 | 11.803 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032955 | 0.032955 | 0.032955 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11659 | 0.11659 | 0.11659 | 0.0 | 0.97 Other | | 0.01755 | | | 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: 498019 ave 498019 max 498019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498019 Ave neighs/atom = 124.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.501135167792, Press = 0.154340076816068 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 290.13449 -17847.033 0 -17697.059 -1676.6856 41568.533 123000 295.71045 -17843.12 0 -17690.264 486.26256 41552.529 Loop time of 11.9562 on 1 procs for 1000 steps with 4000 atoms Performance: 7.226 ns/day, 3.321 hours/ns, 83.639 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 | 11.788 | 11.788 | 11.788 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032803 | 0.032803 | 0.032803 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11779 | 0.11779 | 0.11779 | 0.0 | 0.99 Other | | 0.01766 | | | 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: 497909 ave 497909 max 497909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497909 Ave neighs/atom = 124.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.481810930806, Press = 0.00101812474076225 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 295.71045 -17843.12 0 -17690.264 486.26256 41552.529 124000 293.62653 -17845.37 0 -17693.591 -2278.2839 41576.547 Loop time of 11.898 on 1 procs for 1000 steps with 4000 atoms Performance: 7.262 ns/day, 3.305 hours/ns, 84.048 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 | 11.732 | 11.732 | 11.732 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032574 | 0.032574 | 0.032574 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11563 | 0.11563 | 0.11563 | 0.0 | 0.97 Other | | 0.01733 | | | 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: 498099 ave 498099 max 498099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498099 Ave neighs/atom = 124.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.482518513701, Press = 0.171107429324175 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 293.62653 -17845.37 0 -17693.591 -2278.2839 41576.547 125000 291.92088 -17841.141 0 -17690.244 724.91392 41556.942 Loop time of 11.8091 on 1 procs for 1000 steps with 4000 atoms Performance: 7.316 ns/day, 3.280 hours/ns, 84.681 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 | 11.643 | 11.643 | 11.643 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032612 | 0.032612 | 0.032612 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11585 | 0.11585 | 0.11585 | 0.0 | 0.98 Other | | 0.01718 | | | 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: 498066 ave 498066 max 498066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498066 Ave neighs/atom = 124.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.472975562587, Press = -0.00453978072515697 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 291.92088 -17841.141 0 -17690.244 724.91392 41556.942 126000 291.17884 -17846.351 0 -17695.837 -2124.4713 41574.416 Loop time of 11.9356 on 1 procs for 1000 steps with 4000 atoms Performance: 7.239 ns/day, 3.315 hours/ns, 83.783 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 | 11.77 | 11.77 | 11.77 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032427 | 0.032427 | 0.032427 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11628 | 0.11628 | 0.11628 | 0.0 | 0.97 Other | | 0.01718 | | | 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: 498058 ave 498058 max 498058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498058 Ave neighs/atom = 124.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.46296650815, Press = -0.533119642456184 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 291.17884 -17846.351 0 -17695.837 -2124.4713 41574.416 127000 296.62721 -17843.674 0 -17690.344 -1475.7792 41577.341 Loop time of 12.133 on 1 procs for 1000 steps with 4000 atoms Performance: 7.121 ns/day, 3.370 hours/ns, 82.420 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.964 | 11.964 | 11.964 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032629 | 0.032629 | 0.032629 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11816 | 0.11816 | 0.11816 | 0.0 | 0.97 Other | | 0.01786 | | | 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: 497976 ave 497976 max 497976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497976 Ave neighs/atom = 124.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.446050442221, Press = -0.574646796096466 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 296.62721 -17843.674 0 -17690.344 -1475.7792 41577.341 128000 285.85333 -17846.844 0 -17699.084 781.02974 41540.029 Loop time of 12.5625 on 1 procs for 1000 steps with 4000 atoms Performance: 6.878 ns/day, 3.490 hours/ns, 79.602 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 | 12.385 | 12.385 | 12.385 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036588 | 0.036588 | 0.036588 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12293 | 0.12293 | 0.12293 | 0.0 | 0.98 Other | | 0.01834 | | | 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: 498025 ave 498025 max 498025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498025 Ave neighs/atom = 124.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.436483421978, Press = -0.0873792992385926 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 285.85333 -17846.844 0 -17699.084 781.02974 41540.029 129000 297.1446 -17844.736 0 -17691.138 2908.658 41521.46 Loop time of 12.8855 on 1 procs for 1000 steps with 4000 atoms Performance: 6.705 ns/day, 3.579 hours/ns, 77.607 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 | 12.704 | 12.704 | 12.704 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034903 | 0.034903 | 0.034903 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12725 | 0.12725 | 0.12725 | 0.0 | 0.99 Other | | 0.01901 | | | 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: 498132 ave 498132 max 498132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498132 Ave neighs/atom = 124.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.425653179188, Press = -0.526500910506501 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 297.1446 -17844.736 0 -17691.138 2908.658 41521.46 130000 297.25379 -17845.795 0 -17692.141 2019.6456 41529.26 Loop time of 12.8787 on 1 procs for 1000 steps with 4000 atoms Performance: 6.709 ns/day, 3.577 hours/ns, 77.647 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.699 | 12.699 | 12.699 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034628 | 0.034628 | 0.034628 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12613 | 0.12613 | 0.12613 | 0.0 | 0.98 Other | | 0.01878 | | | 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: 498235 ave 498235 max 498235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498235 Ave neighs/atom = 124.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.425630809445, Press = -0.192529693229729 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 297.25379 -17845.795 0 -17692.141 2019.6456 41529.26 131000 295.20147 -17844.242 0 -17691.649 700.88233 41549.345 Loop time of 12.9014 on 1 procs for 1000 steps with 4000 atoms Performance: 6.697 ns/day, 3.584 hours/ns, 77.511 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 | 12.719 | 12.719 | 12.719 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034775 | 0.034775 | 0.034775 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12849 | 0.12849 | 0.12849 | 0.0 | 1.00 Other | | 0.01873 | | | 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: 497825 ave 497825 max 497825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497825 Ave neighs/atom = 124.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.421871630856, Press = -0.185213458573089 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 295.20147 -17844.242 0 -17691.649 700.88233 41549.345 132000 288.0558 -17844.779 0 -17695.88 -1080.495 41565.605 Loop time of 12.9063 on 1 procs for 1000 steps with 4000 atoms Performance: 6.694 ns/day, 3.585 hours/ns, 77.482 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 | 12.725 | 12.725 | 12.725 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034626 | 0.034626 | 0.034626 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12785 | 0.12785 | 0.12785 | 0.0 | 0.99 Other | | 0.019 | | | 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: 498127 ave 498127 max 498127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498127 Ave neighs/atom = 124.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418209737824, Press = -0.0252860503757505 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 288.0558 -17844.779 0 -17695.88 -1080.495 41565.605 133000 296.48523 -17843.258 0 -17690.001 -4584.9755 41613.947 Loop time of 13.0663 on 1 procs for 1000 steps with 4000 atoms Performance: 6.612 ns/day, 3.630 hours/ns, 76.533 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 | 12.883 | 12.883 | 12.883 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034989 | 0.034989 | 0.034989 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12942 | 0.12942 | 0.12942 | 0.0 | 0.99 Other | | 0.01933 | | | 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: 498018 ave 498018 max 498018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498018 Ave neighs/atom = 124.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.4112505623, Press = -0.142412610900068 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 296.48523 -17843.258 0 -17690.001 -4584.9755 41613.947 134000 295.81444 -17841.634 0 -17688.724 -1379.772 41582.888 Loop time of 13.0021 on 1 procs for 1000 steps with 4000 atoms Performance: 6.645 ns/day, 3.612 hours/ns, 76.911 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 | 12.82 | 12.82 | 12.82 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034691 | 0.034691 | 0.034691 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12883 | 0.12883 | 0.12883 | 0.0 | 0.99 Other | | 0.01902 | | | 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: 497770 ave 497770 max 497770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497770 Ave neighs/atom = 124.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.417674352261, Press = 0.000418938298859469 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 295.81444 -17841.634 0 -17688.724 -1379.772 41582.888 135000 292.16168 -17843.01 0 -17691.988 -2412.4577 41587.13 Loop time of 13.0772 on 1 procs for 1000 steps with 4000 atoms Performance: 6.607 ns/day, 3.633 hours/ns, 76.469 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 | 12.894 | 12.894 | 12.894 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035198 | 0.035198 | 0.035198 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12877 | 0.12877 | 0.12877 | 0.0 | 0.98 Other | | 0.01877 | | | 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: 497828 ave 497828 max 497828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497828 Ave neighs/atom = 124.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.415786609431, Press = -0.97467561331792 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 292.16168 -17843.01 0 -17691.988 -2412.4577 41587.13 136000 291.6971 -17849.657 0 -17698.875 2285.0514 41517.771 Loop time of 12.7935 on 1 procs for 1000 steps with 4000 atoms Performance: 6.753 ns/day, 3.554 hours/ns, 78.165 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 | 12.614 | 12.614 | 12.614 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034373 | 0.034373 | 0.034373 | 0.0 | 0.27 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12592 | 0.12592 | 0.12592 | 0.0 | 0.98 Other | | 0.01904 | | | 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: 497785 ave 497785 max 497785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497785 Ave neighs/atom = 124.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.409942447006, Press = -0.0748756173685275 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 291.6971 -17849.657 0 -17698.875 2285.0514 41517.771 137000 295.72663 -17842.877 0 -17690.012 846.58847 41552.378 Loop time of 12.8592 on 1 procs for 1000 steps with 4000 atoms Performance: 6.719 ns/day, 3.572 hours/ns, 77.766 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 | 12.677 | 12.677 | 12.677 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034714 | 0.034714 | 0.034714 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12849 | 0.12849 | 0.12849 | 0.0 | 1.00 Other | | 0.01897 | | | 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: 498206 ave 498206 max 498206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498206 Ave neighs/atom = 124.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.402179572533, Press = 0.109881645725774 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 295.72663 -17842.877 0 -17690.012 846.58847 41552.378 138000 287.85866 -17844.618 0 -17695.821 -10.920795 41557.405 Loop time of 13.0268 on 1 procs for 1000 steps with 4000 atoms Performance: 6.632 ns/day, 3.619 hours/ns, 76.765 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 | 12.844 | 12.844 | 12.844 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035394 | 0.035394 | 0.035394 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12853 | 0.12853 | 0.12853 | 0.0 | 0.99 Other | | 0.01916 | | | 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: 498009 ave 498009 max 498009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498009 Ave neighs/atom = 124.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.394422529149, Press = -0.481374992080111 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 287.85866 -17844.618 0 -17695.821 -10.920795 41557.405 139000 294.21357 -17842.879 0 -17690.796 2322.3979 41537.125 Loop time of 12.9889 on 1 procs for 1000 steps with 4000 atoms Performance: 6.652 ns/day, 3.608 hours/ns, 76.989 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 | 12.805 | 12.805 | 12.805 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035406 | 0.035406 | 0.035406 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12927 | 0.12927 | 0.12927 | 0.0 | 1.00 Other | | 0.01911 | | | 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: 497828 ave 497828 max 497828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497828 Ave neighs/atom = 124.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.385480992678, Press = -0.0894961826167964 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139000 294.21357 -17842.879 0 -17690.796 2322.3979 41537.125 140000 297.23182 -17841.487 0 -17687.845 -1177.8348 41580.862 Loop time of 12.9377 on 1 procs for 1000 steps with 4000 atoms Performance: 6.678 ns/day, 3.594 hours/ns, 77.294 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 | 12.756 | 12.756 | 12.756 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034984 | 0.034984 | 0.034984 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12776 | 0.12776 | 0.12776 | 0.0 | 0.99 Other | | 0.01924 | | | 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: 497870 ave 497870 max 497870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497870 Ave neighs/atom = 124.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.37972654943, Press = 0.0600089772736645 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 297.23182 -17841.487 0 -17687.845 -1177.8348 41580.862 141000 291.83784 -17844.209 0 -17693.355 1387.6082 41541.426 Loop time of 13.0042 on 1 procs for 1000 steps with 4000 atoms Performance: 6.644 ns/day, 3.612 hours/ns, 76.898 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 | 12.821 | 12.821 | 12.821 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035642 | 0.035642 | 0.035642 | 0.0 | 0.27 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12801 | 0.12801 | 0.12801 | 0.0 | 0.98 Other | | 0.01912 | | | 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: 497968 ave 497968 max 497968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497968 Ave neighs/atom = 124.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.390152944593, Press = -0.0921368129449711 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 291.83784 -17844.209 0 -17693.355 1387.6082 41541.426 142000 301.34763 -17842.209 0 -17686.439 -3124.8536 41601.029 Loop time of 12.8868 on 1 procs for 1000 steps with 4000 atoms Performance: 6.705 ns/day, 3.580 hours/ns, 77.599 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 | 12.706 | 12.706 | 12.706 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034891 | 0.034891 | 0.034891 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12724 | 0.12724 | 0.12724 | 0.0 | 0.99 Other | | 0.01899 | | | 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: 498064 ave 498064 max 498064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498064 Ave neighs/atom = 124.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398264844011, Press = -0.0399735062169663 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142000 301.34763 -17842.209 0 -17686.439 -3124.8536 41601.029 143000 289.09868 -17843.182 0 -17693.743 1107.759 41549.88 Loop time of 13.0913 on 1 procs for 1000 steps with 4000 atoms Performance: 6.600 ns/day, 3.636 hours/ns, 76.387 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 | 12.907 | 12.907 | 12.907 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035504 | 0.035504 | 0.035504 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12919 | 0.12919 | 0.12919 | 0.0 | 0.99 Other | | 0.0192 | | | 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: 497684 ave 497684 max 497684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497684 Ave neighs/atom = 124.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.399838842893, Press = -0.280499464355003 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143000 289.09868 -17843.182 0 -17693.743 1107.759 41549.88 144000 293.17759 -17846.528 0 -17694.982 -1548.0797 41567.756 Loop time of 13.6133 on 1 procs for 1000 steps with 4000 atoms Performance: 6.347 ns/day, 3.781 hours/ns, 73.457 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 | 13.419 | 13.419 | 13.419 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035429 | 0.035429 | 0.035429 | 0.0 | 0.26 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14011 | 0.14011 | 0.14011 | 0.0 | 1.03 Other | | 0.01908 | | | 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: 498004 ave 498004 max 498004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498004 Ave neighs/atom = 124.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.40388321991, Press = 0.0732845750626153 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144000 293.17759 -17846.528 0 -17694.982 -1548.0797 41567.756 145000 295.30551 -17845.02 0 -17692.373 -284.53468 41559.649 Loop time of 12.7127 on 1 procs for 1000 steps with 4000 atoms Performance: 6.796 ns/day, 3.531 hours/ns, 78.662 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 | 12.539 | 12.539 | 12.539 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033527 | 0.033527 | 0.033527 | 0.0 | 0.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.95 Other | | 0.01837 | | | 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: 497922 ave 497922 max 497922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497922 Ave neighs/atom = 124.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.388530730731, Press = -0.346812433591242 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145000 295.30551 -17845.02 0 -17692.373 -284.53468 41559.649 146000 298.77576 -17848.56 0 -17694.12 52.58622 41546.84 Loop time of 12.1931 on 1 procs for 1000 steps with 4000 atoms Performance: 7.086 ns/day, 3.387 hours/ns, 82.013 timesteps/s 97.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.027 | 12.027 | 12.027 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032098 | 0.032098 | 0.032098 | 0.0 | 0.26 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.11632 | 0.11632 | 0.11632 | 0.0 | 0.95 Other | | 0.0177 | | | 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: 497857 ave 497857 max 497857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497857 Ave neighs/atom = 124.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382616596437, Press = 0.303415349557279 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146000 298.77576 -17848.56 0 -17694.12 52.58622 41546.84 147000 291.94263 -17840.336 0 -17689.427 -700.1656 41573.575 Loop time of 12.1993 on 1 procs for 1000 steps with 4000 atoms Performance: 7.082 ns/day, 3.389 hours/ns, 81.972 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 | 12.027 | 12.027 | 12.027 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032998 | 0.032998 | 0.032998 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12069 | 0.12069 | 0.12069 | 0.0 | 0.99 Other | | 0.01824 | | | 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: 498036 ave 498036 max 498036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498036 Ave neighs/atom = 124.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.378708451286, Press = 0.0154967693258531 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147000 291.94263 -17840.336 0 -17689.427 -700.1656 41573.575 148000 282.63618 -17839.937 0 -17693.839 -2973.1072 41600.629 Loop time of 12.1824 on 1 procs for 1000 steps with 4000 atoms Performance: 7.092 ns/day, 3.384 hours/ns, 82.086 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.011 | 12.011 | 12.011 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032225 | 0.032225 | 0.032225 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12137 | 0.12137 | 0.12137 | 0.0 | 1.00 Other | | 0.01782 | | | 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: 498064 ave 498064 max 498064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498064 Ave neighs/atom = 124.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.380269177289, Press = -0.349575553303411 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148000 282.63618 -17839.937 0 -17693.839 -2973.1072 41600.629 149000 296.40319 -17839.743 0 -17686.529 -256.95463 41574.399 Loop time of 12.1263 on 1 procs for 1000 steps with 4000 atoms Performance: 7.125 ns/day, 3.368 hours/ns, 82.465 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 | 11.955 | 11.955 | 11.955 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032927 | 0.032927 | 0.032927 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11973 | 0.11973 | 0.11973 | 0.0 | 0.99 Other | | 0.01814 | | | 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: 497944 ave 497944 max 497944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497944 Ave neighs/atom = 124.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.391735494749, Press = -0.435937798000305 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149000 296.40319 -17839.743 0 -17686.529 -256.95463 41574.399 150000 286.28972 -17842.961 0 -17694.974 386.05724 41555.005 Loop time of 12.1005 on 1 procs for 1000 steps with 4000 atoms Performance: 7.140 ns/day, 3.361 hours/ns, 82.641 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 | 11.929 | 11.929 | 11.929 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033097 | 0.033097 | 0.033097 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12015 | 0.12015 | 0.12015 | 0.0 | 0.99 Other | | 0.01823 | | | 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: 498014 ave 498014 max 498014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498014 Ave neighs/atom = 124.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.392731906375, Press = 0.0428549895338998 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150000 286.28972 -17842.961 0 -17694.974 386.05724 41555.005 151000 300.52518 -17844.153 0 -17688.809 138.82474 41558.352 Loop time of 11.8315 on 1 procs for 1000 steps with 4000 atoms Performance: 7.303 ns/day, 3.287 hours/ns, 84.520 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 | 11.665 | 11.665 | 11.665 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032313 | 0.032313 | 0.032313 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11582 | 0.11582 | 0.11582 | 0.0 | 0.98 Other | | 0.01792 | | | 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: 497955 ave 497955 max 497955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497955 Ave neighs/atom = 124.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.397394082958, Press = 0.0763499662155354 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151000 300.52518 -17844.153 0 -17688.809 138.82474 41558.352 152000 289.82486 -17844.376 0 -17694.562 -1665.4154 41573.463 Loop time of 12.1038 on 1 procs for 1000 steps with 4000 atoms Performance: 7.138 ns/day, 3.362 hours/ns, 82.619 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 | 11.934 | 11.934 | 11.934 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03308 | 0.03308 | 0.03308 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11838 | 0.11838 | 0.11838 | 0.0 | 0.98 Other | | 0.01827 | | | 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: 497922 ave 497922 max 497922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497922 Ave neighs/atom = 124.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.401037685363, Press = -0.548571167531105 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152000 289.82486 -17844.376 0 -17694.562 -1665.4154 41573.463 153000 291.45193 -17844.075 0 -17693.42 5215.9292 41498.222 Loop time of 11.9389 on 1 procs for 1000 steps with 4000 atoms Performance: 7.237 ns/day, 3.316 hours/ns, 83.759 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 | 11.771 | 11.771 | 11.771 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032303 | 0.032303 | 0.032303 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11793 | 0.11793 | 0.11793 | 0.0 | 0.99 Other | | 0.01732 | | | 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: 498187 ave 498187 max 498187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498187 Ave neighs/atom = 124.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.387976290137, Press = 0.320820331191707 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153000 291.45193 -17844.075 0 -17693.42 5215.9292 41498.222 154000 290.6746 -17845.476 0 -17695.223 -2939.1479 41585.712 Loop time of 12.0522 on 1 procs for 1000 steps with 4000 atoms Performance: 7.169 ns/day, 3.348 hours/ns, 82.972 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 | 11.884 | 11.884 | 11.884 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032813 | 0.032813 | 0.032813 | 0.0 | 0.27 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1183 | 0.1183 | 0.1183 | 0.0 | 0.98 Other | | 0.01713 | | | 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: 498350 ave 498350 max 498350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498350 Ave neighs/atom = 124.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.385601775665, Press = -0.147676518161564 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154000 290.6746 -17845.476 0 -17695.223 -2939.1479 41585.712 155000 297.35294 -17842.129 0 -17688.424 -925.08975 41575.574 Loop time of 12.8362 on 1 procs for 1000 steps with 4000 atoms Performance: 6.731 ns/day, 3.566 hours/ns, 77.905 timesteps/s 96.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.663 | 12.663 | 12.663 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033789 | 0.033789 | 0.033789 | 0.0 | 0.26 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12205 | 0.12205 | 0.12205 | 0.0 | 0.95 Other | | 0.01781 | | | 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: 497859 ave 497859 max 497859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497859 Ave neighs/atom = 124.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.387297982466, Press = 0.101136684784611 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155000 297.35294 -17842.129 0 -17688.424 -925.08975 41575.574 156000 292.2928 -17843.755 0 -17692.665 -445.57112 41562.39 Loop time of 11.8676 on 1 procs for 1000 steps with 4000 atoms Performance: 7.280 ns/day, 3.297 hours/ns, 84.263 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.701 | 11.701 | 11.701 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031947 | 0.031947 | 0.031947 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11636 | 0.11636 | 0.11636 | 0.0 | 0.98 Other | | 0.01799 | | | 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: 497890 ave 497890 max 497890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497890 Ave neighs/atom = 124.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.388865030614, Press = 0.128079624440707 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156000 292.2928 -17843.755 0 -17692.665 -445.57112 41562.39 157000 292.7103 -17839.958 0 -17688.653 850.8623 41555.462 Loop time of 12.0557 on 1 procs for 1000 steps with 4000 atoms Performance: 7.167 ns/day, 3.349 hours/ns, 82.948 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.888 | 11.888 | 11.888 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0328 | 0.0328 | 0.0328 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11714 | 0.11714 | 0.11714 | 0.0 | 0.97 Other | | 0.01814 | | | 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: 497953 ave 497953 max 497953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497953 Ave neighs/atom = 124.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.396497068777, Press = 0.102314355893538 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157000 292.7103 -17839.958 0 -17688.653 850.8623 41555.462 158000 289.74513 -17843.276 0 -17693.504 -4850.1523 41612.929 Loop time of 12.0814 on 1 procs for 1000 steps with 4000 atoms Performance: 7.151 ns/day, 3.356 hours/ns, 82.772 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 | 11.912 | 11.912 | 11.912 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033146 | 0.033146 | 0.033146 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11794 | 0.11794 | 0.11794 | 0.0 | 0.98 Other | | 0.01796 | | | 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: 498289 ave 498289 max 498289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498289 Ave neighs/atom = 124.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.392319885681, Press = -0.125900909946561 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158000 289.74513 -17843.276 0 -17693.504 -4850.1523 41612.929 159000 290.73609 -17838.871 0 -17688.587 -1690.3328 41588.666 Loop time of 12.9617 on 1 procs for 1000 steps with 4000 atoms Performance: 6.666 ns/day, 3.600 hours/ns, 77.150 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.782 | 12.782 | 12.782 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034371 | 0.034371 | 0.034371 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12673 | 0.12673 | 0.12673 | 0.0 | 0.98 Other | | 0.01852 | | | 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: 497784 ave 497784 max 497784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497784 Ave neighs/atom = 124.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.394840183025, Press = 0.123174057424345 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159000 290.73609 -17838.871 0 -17688.587 -1690.3328 41588.666 160000 291.68576 -17844.662 0 -17693.886 773.96722 41543.493 Loop time of 13.393 on 1 procs for 1000 steps with 4000 atoms Performance: 6.451 ns/day, 3.720 hours/ns, 74.666 timesteps/s 97.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.209 | 13.209 | 13.209 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035135 | 0.035135 | 0.035135 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13022 | 0.13022 | 0.13022 | 0.0 | 0.97 Other | | 0.01847 | | | 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: 498025 ave 498025 max 498025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498025 Ave neighs/atom = 124.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.40440804028, Press = 0.0215696841704081 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 160000 291.68576 -17844.662 0 -17693.886 773.96722 41543.493 161000 295.35227 -17838.928 0 -17686.257 1972.6152 41547.316 Loop time of 13.6199 on 1 procs for 1000 steps with 4000 atoms Performance: 6.344 ns/day, 3.783 hours/ns, 73.422 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 | 13.43 | 13.43 | 13.43 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036105 | 0.036105 | 0.036105 | 0.0 | 0.27 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.1352 | 0.1352 | 0.1352 | 0.0 | 0.99 Other | | 0.01893 | | | 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: 498065 ave 498065 max 498065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498065 Ave neighs/atom = 124.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.409912200558, Press = -0.493074283911041 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 161000 295.35227 -17838.928 0 -17686.257 1972.6152 41547.316 162000 293.84752 -17846.791 0 -17694.898 332.16367 41547.301 Loop time of 13.9255 on 1 procs for 1000 steps with 4000 atoms Performance: 6.204 ns/day, 3.868 hours/ns, 71.811 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 | 13.73 | 13.73 | 13.73 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037356 | 0.037356 | 0.037356 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13863 | 0.13863 | 0.13863 | 0.0 | 1.00 Other | | 0.01932 | | | 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: 498191 ave 498191 max 498191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498191 Ave neighs/atom = 124.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.412612041328, Press = 0.0563073968887194 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 162000 293.84752 -17846.791 0 -17694.898 332.16367 41547.301 163000 296.05293 -17842.314 0 -17689.281 1808.9849 41543.601 Loop time of 13.9518 on 1 procs for 1000 steps with 4000 atoms Performance: 6.193 ns/day, 3.875 hours/ns, 71.676 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 | 13.757 | 13.757 | 13.757 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037114 | 0.037114 | 0.037114 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13792 | 0.13792 | 0.13792 | 0.0 | 0.99 Other | | 0.01937 | | | 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: 498240 ave 498240 max 498240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498240 Ave neighs/atom = 124.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.410394466565, Press = 0.0629023523509671 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 163000 296.05293 -17842.314 0 -17689.281 1808.9849 41543.601 164000 294.31492 -17845.007 0 -17692.872 -716.45315 41564.12 Loop time of 14.0024 on 1 procs for 1000 steps with 4000 atoms Performance: 6.170 ns/day, 3.890 hours/ns, 71.416 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 | 13.805 | 13.805 | 13.805 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037769 | 0.037769 | 0.037769 | 0.0 | 0.27 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13979 | 0.13979 | 0.13979 | 0.0 | 1.00 Other | | 0.01937 | | | 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: 498227 ave 498227 max 498227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498227 Ave neighs/atom = 124.557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.402915634944, Press = 0.238867823090455 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 164000 294.31492 -17845.007 0 -17692.872 -716.45315 41564.12 165000 295.99263 -17843.341 0 -17690.339 622.30834 41553.209 Loop time of 14.0119 on 1 procs for 1000 steps with 4000 atoms Performance: 6.166 ns/day, 3.892 hours/ns, 71.368 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 | 13.815 | 13.815 | 13.815 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0374 | 0.0374 | 0.0374 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13995 | 0.13995 | 0.13995 | 0.0 | 1.00 Other | | 0.01961 | | | 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: 498116 ave 498116 max 498116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498116 Ave neighs/atom = 124.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.396859933801, Press = -0.234323708811922 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 165000 295.99263 -17843.341 0 -17690.339 622.30834 41553.209 166000 287.73349 -17844.237 0 -17695.504 2157.8576 41533.321 Loop time of 14.0481 on 1 procs for 1000 steps with 4000 atoms Performance: 6.150 ns/day, 3.902 hours/ns, 71.184 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 | 13.851 | 13.851 | 13.851 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037474 | 0.037474 | 0.037474 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13985 | 0.13985 | 0.13985 | 0.0 | 1.00 Other | | 0.0196 | | | 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: 498045 ave 498045 max 498045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498045 Ave neighs/atom = 124.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.388923946107, Press = 0.351648348109845 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 166000 287.73349 -17844.237 0 -17695.504 2157.8576 41533.321 167000 297.52104 -17841.528 0 -17687.736 -3346.8031 41604.462 Loop time of 14.0071 on 1 procs for 1000 steps with 4000 atoms Performance: 6.168 ns/day, 3.891 hours/ns, 71.392 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 | 13.811 | 13.811 | 13.811 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037482 | 0.037482 | 0.037482 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1389 | 0.1389 | 0.1389 | 0.0 | 0.99 Other | | 0.01951 | | | 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: 498174 ave 498174 max 498174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498174 Ave neighs/atom = 124.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.391605843488, Press = -0.130753167182526 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167000 297.52104 -17841.528 0 -17687.736 -3346.8031 41604.462 168000 291.00822 -17844.696 0 -17694.271 600.22964 41548.653 Loop time of 13.8622 on 1 procs for 1000 steps with 4000 atoms Performance: 6.233 ns/day, 3.851 hours/ns, 72.139 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 | 13.669 | 13.669 | 13.669 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036828 | 0.036828 | 0.036828 | 0.0 | 0.27 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.137 | 0.137 | 0.137 | 0.0 | 0.99 Other | | 0.01936 | | | 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: 497902 ave 497902 max 497902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497902 Ave neighs/atom = 124.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.401229083874, Press = -0.47532176640601 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168000 291.00822 -17844.696 0 -17694.271 600.22964 41548.653 169000 291.29746 -17843.783 0 -17693.208 -1071.8089 41569.046 Loop time of 13.9442 on 1 procs for 1000 steps with 4000 atoms Performance: 6.196 ns/day, 3.873 hours/ns, 71.714 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 | 13.748 | 13.748 | 13.748 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037783 | 0.037783 | 0.037783 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13879 | 0.13879 | 0.13879 | 0.0 | 1.00 Other | | 0.01992 | | | 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: 498155 ave 498155 max 498155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498155 Ave neighs/atom = 124.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.401356400914, Press = -0.177532149593432 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 169000 291.29746 -17843.783 0 -17693.208 -1071.8089 41569.046 170000 291.34399 -17845.136 0 -17694.536 1094.6388 41540.92 Loop time of 14.036 on 1 procs for 1000 steps with 4000 atoms Performance: 6.156 ns/day, 3.899 hours/ns, 71.246 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 | 13.839 | 13.839 | 13.839 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037648 | 0.037648 | 0.037648 | 0.0 | 0.27 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13931 | 0.13931 | 0.13931 | 0.0 | 0.99 Other | | 0.02003 | | | 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: 498012 ave 498012 max 498012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498012 Ave neighs/atom = 124.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398867673307, Press = -0.233873063635934 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 170000 291.34399 -17845.136 0 -17694.536 1094.6388 41540.92 171000 287.325 -17845.198 0 -17696.677 -329.46169 41554.916 Loop time of 14.0731 on 1 procs for 1000 steps with 4000 atoms Performance: 6.139 ns/day, 3.909 hours/ns, 71.057 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 | 13.876 | 13.876 | 13.876 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03749 | 0.03749 | 0.03749 | 0.0 | 0.27 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.14045 | 0.14045 | 0.14045 | 0.0 | 1.00 Other | | 0.01957 | | | 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: 498142 ave 498142 max 498142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498142 Ave neighs/atom = 124.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.380691198347, Press = -0.157426143260458 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 171000 287.325 -17845.198 0 -17696.677 -329.46169 41554.916 172000 291.7377 -17843.06 0 -17692.257 1268.7057 41545.838 Loop time of 13.9922 on 1 procs for 1000 steps with 4000 atoms Performance: 6.175 ns/day, 3.887 hours/ns, 71.468 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 | 13.796 | 13.796 | 13.796 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037591 | 0.037591 | 0.037591 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13902 | 0.13902 | 0.13902 | 0.0 | 0.99 Other | | 0.01981 | | | 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: 498237 ave 498237 max 498237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498237 Ave neighs/atom = 124.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.376299721112, Press = 0.0235225067413604 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 172000 291.7377 -17843.06 0 -17692.257 1268.7057 41545.838 173000 290.2497 -17846.906 0 -17696.873 -3131.9632 41585.345 Loop time of 14.0182 on 1 procs for 1000 steps with 4000 atoms Performance: 6.163 ns/day, 3.894 hours/ns, 71.336 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 | 13.822 | 13.822 | 13.822 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037496 | 0.037496 | 0.037496 | 0.0 | 0.27 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13893 | 0.13893 | 0.13893 | 0.0 | 0.99 Other | | 0.01998 | | | 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: 498192 ave 498192 max 498192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498192 Ave neighs/atom = 124.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.36316642315, Press = -0.0762372609628556 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 173000 290.2497 -17846.906 0 -17696.873 -3131.9632 41585.345 174000 294.48924 -17843.5 0 -17691.275 -2714.1759 41588.698 Loop time of 14.0108 on 1 procs for 1000 steps with 4000 atoms Performance: 6.167 ns/day, 3.892 hours/ns, 71.373 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 | 13.816 | 13.816 | 13.816 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037204 | 0.037204 | 0.037204 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13797 | 0.13797 | 0.13797 | 0.0 | 0.98 Other | | 0.01979 | | | 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: 498007 ave 498007 max 498007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498007 Ave neighs/atom = 124.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.359488146154, Press = -0.203249543122618 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174000 294.48924 -17843.5 0 -17691.275 -2714.1759 41588.698 175000 290.59708 -17844.378 0 -17694.165 -810.87519 41565.776 Loop time of 13.8953 on 1 procs for 1000 steps with 4000 atoms Performance: 6.218 ns/day, 3.860 hours/ns, 71.967 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 | 13.7 | 13.7 | 13.7 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037292 | 0.037292 | 0.037292 | 0.0 | 0.27 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13868 | 0.13868 | 0.13868 | 0.0 | 1.00 Other | | 0.01932 | | | 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: 497910 ave 497910 max 497910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497910 Ave neighs/atom = 124.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.347061241568, Press = -0.476060280027049 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 175000 290.59708 -17844.378 0 -17694.165 -810.87519 41565.776 176000 291.64064 -17843.293 0 -17692.54 -1535.5325 41576.37 Loop time of 13.9469 on 1 procs for 1000 steps with 4000 atoms Performance: 6.195 ns/day, 3.874 hours/ns, 71.701 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 | 13.75 | 13.75 | 13.75 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037636 | 0.037636 | 0.037636 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13937 | 0.13937 | 0.13937 | 0.0 | 1.00 Other | | 0.02004 | | | 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: 498067 ave 498067 max 498067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498067 Ave neighs/atom = 124.517 Neighbor list builds = 0 Dangerous builds = 0 41558.0833418156 ALL DONE Total wall time: 0:39:48