LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -17800 0 -17638.129 3964.2532 43614.221 1000 329.54859 -17627.664 0 -17457.317 -1527.7588 44267.932 Loop time of 16.9102 on 1 procs for 1000 steps with 4000 atoms Performance: 5.109 ns/day, 4.697 hours/ns, 59.136 timesteps/s 55.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.561 | 16.561 | 16.561 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031763 | 0.031763 | 0.031763 | 0.0 | 0.19 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.27383 | 0.27383 | 0.27383 | 0.0 | 1.62 Other | | 0.04313 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431324 ave 431324 max 431324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431324 Ave neighs/atom = 107.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 329.54859 -17627.664 0 -17457.317 -1527.7588 44267.932 2000 313.37676 -17636.285 0 -17474.297 -811.87081 44214.773 Loop time of 16.4073 on 1 procs for 1000 steps with 4000 atoms Performance: 5.266 ns/day, 4.558 hours/ns, 60.948 timesteps/s 61.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.135 | 16.135 | 16.135 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033172 | 0.033172 | 0.033172 | 0.0 | 0.20 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.22153 | 0.22153 | 0.22153 | 0.0 | 1.35 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: 428343 ave 428343 max 428343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428343 Ave neighs/atom = 107.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 313.37676 -17636.285 0 -17474.297 -811.87081 44214.773 3000 314.33556 -17627.816 0 -17465.333 -4.6010511 44223.537 Loop time of 15.0089 on 1 procs for 1000 steps with 4000 atoms Performance: 5.757 ns/day, 4.169 hours/ns, 66.627 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.128 | 16.128 | 16.128 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040926 | 0.040926 | 0.040926 | 0.0 | 0.25 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16965 | 0.16965 | 0.16965 | 0.0 | 1.04 Other | | 0.03365 | | | 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: 428243 ave 428243 max 428243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428243 Ave neighs/atom = 107.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 336.21671 -17616.604 0 -17442.81 -1577.1234 44311.263 4000 340.86695 -17624.704 0 -17448.506 534.3479 44229.204 Loop time of 15.3191 on 1 procs for 1000 steps with 4000 atoms Performance: 5.640 ns/day, 4.255 hours/ns, 65.278 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 | 15.033 | 15.033 | 15.033 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092863 | 0.092863 | 0.092863 | 0.0 | 0.61 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15943 | 0.15943 | 0.15943 | 0.0 | 1.04 Other | | 0.03352 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 427343 ave 427343 max 427343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427343 Ave neighs/atom = 106.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 340.86695 -17624.704 0 -17448.506 534.3479 44229.204 5000 335.40227 -17617.951 0 -17444.577 295.50967 44259.074 Loop time of 18.5335 on 1 procs for 1000 steps with 4000 atoms Performance: 4.662 ns/day, 5.148 hours/ns, 53.956 timesteps/s 57.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.152 | 18.152 | 18.152 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062294 | 0.062294 | 0.062294 | 0.0 | 0.34 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.28717 | 0.28717 | 0.28717 | 0.0 | 1.55 Other | | 0.03157 | | | 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: 428505 ave 428505 max 428505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428505 Ave neighs/atom = 107.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.701252273272, Press = 1136.28219353527 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 335.40227 -17617.951 0 -17444.577 295.50967 44259.074 6000 328.08985 -17618.974 0 -17449.38 -814.8993 44279.066 Loop time of 21.8216 on 1 procs for 1000 steps with 4000 atoms Performance: 3.959 ns/day, 6.062 hours/ns, 45.826 timesteps/s 52.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.408 | 21.408 | 21.408 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049826 | 0.049826 | 0.049826 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3438 | 0.3438 | 0.3438 | 0.0 | 1.58 Other | | 0.01999 | | | 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: 427604 ave 427604 max 427604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427604 Ave neighs/atom = 106.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862419711407, Press = 9.11466765455705 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 328.08985 -17618.974 0 -17449.38 -814.8993 44279.066 7000 324.57395 -17612.742 0 -17444.966 2493.6665 44211.24 Loop time of 22.572 on 1 procs for 1000 steps with 4000 atoms Performance: 3.828 ns/day, 6.270 hours/ns, 44.303 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.16 | 22.16 | 22.16 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.54 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.25886 | 0.25886 | 0.25886 | 0.0 | 1.15 Other | | 0.03176 | | | 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: 427937 ave 427937 max 427937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427937 Ave neighs/atom = 106.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.327013558544, Press = 37.505702554715 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 324.57395 -17612.742 0 -17444.966 2493.6665 44211.24 8000 329.61112 -17615.841 0 -17445.461 -1752.2868 44317.702 Loop time of 21.4875 on 1 procs for 1000 steps with 4000 atoms Performance: 4.021 ns/day, 5.969 hours/ns, 46.539 timesteps/s 52.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.04 | 21.04 | 21.04 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10582 | 0.10582 | 0.10582 | 0.0 | 0.49 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.3224 | 0.3224 | 0.3224 | 0.0 | 1.50 Other | | 0.01927 | | | 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: 427879 ave 427879 max 427879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427879 Ave neighs/atom = 106.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.081031529561, Press = 10.5282927809991 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 329.61112 -17615.841 0 -17445.461 -1752.2868 44317.702 9000 326.72961 -17620.489 0 -17451.598 864.72152 44231.303 Loop time of 22.4277 on 1 procs for 1000 steps with 4000 atoms Performance: 3.852 ns/day, 6.230 hours/ns, 44.588 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.032 | 22.032 | 22.032 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080734 | 0.080734 | 0.080734 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.29552 | 0.29552 | 0.29552 | 0.0 | 1.32 Other | | 0.01952 | | | 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: 427464 ave 427464 max 427464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427464 Ave neighs/atom = 106.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.899557511223, Press = 12.3452626562958 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 326.72961 -17620.489 0 -17451.598 864.72152 44231.303 10000 337.42885 -17618.349 0 -17443.928 148.88331 44260.966 Loop time of 20.2424 on 1 procs for 1000 steps with 4000 atoms Performance: 4.268 ns/day, 5.623 hours/ns, 49.401 timesteps/s 54.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.878 | 19.878 | 19.878 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051854 | 0.051854 | 0.051854 | 0.0 | 0.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.27679 | 0.27679 | 0.27679 | 0.0 | 1.37 Other | | 0.0354 | | | 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: 427738 ave 427738 max 427738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427738 Ave neighs/atom = 106.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870831385875, Press = 13.9981060501722 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 337.42885 -17618.349 0 -17443.928 148.88331 44260.966 11000 329.62518 -17620.053 0 -17449.666 -805.26851 44277.947 Loop time of 14.4932 on 1 procs for 1000 steps with 4000 atoms Performance: 5.961 ns/day, 4.026 hours/ns, 68.998 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 | 14.264 | 14.264 | 14.264 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057208 | 0.057208 | 0.057208 | 0.0 | 0.39 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15183 | 0.15183 | 0.15183 | 0.0 | 1.05 Other | | 0.02018 | | | 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: 427992 ave 427992 max 427992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427992 Ave neighs/atom = 106.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.921283058467, Press = 1.59230856465163 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 329.62518 -17620.053 0 -17449.666 -805.26851 44277.947 12000 337.6925 -17618.362 0 -17443.805 1719.1598 44216.322 Loop time of 13.3405 on 1 procs for 1000 steps with 4000 atoms Performance: 6.476 ns/day, 3.706 hours/ns, 74.959 timesteps/s 73.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.109 | 13.109 | 13.109 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030967 | 0.030967 | 0.030967 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16742 | 0.16742 | 0.16742 | 0.0 | 1.25 Other | | 0.03325 | | | 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: 427807 ave 427807 max 427807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427807 Ave neighs/atom = 106.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945954956785, Press = 18.5388717106821 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 337.6925 -17618.362 0 -17443.805 1719.1598 44216.322 13000 337.04573 -17615.414 0 -17441.191 -2418.1961 44338.26 Loop time of 13.7338 on 1 procs for 1000 steps with 4000 atoms Performance: 6.291 ns/day, 3.815 hours/ns, 72.813 timesteps/s 78.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.533 | 13.533 | 13.533 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034735 | 0.034735 | 0.034735 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13427 | 0.13427 | 0.13427 | 0.0 | 0.98 Other | | 0.03143 | | | 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: 427934 ave 427934 max 427934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427934 Ave neighs/atom = 106.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.359982673144, Press = 1.73881787051439 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 337.04573 -17615.414 0 -17441.191 -2418.1961 44338.26 14000 336.51887 -17621.821 0 -17447.87 1834.049 44201.111 Loop time of 12.6416 on 1 procs for 1000 steps with 4000 atoms Performance: 6.835 ns/day, 3.512 hours/ns, 79.104 timesteps/s 79.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.375 | 12.375 | 12.375 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048283 | 0.048283 | 0.048283 | 0.0 | 0.38 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.19982 | 0.19982 | 0.19982 | 0.0 | 1.58 Other | | 0.01857 | | | 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: 426874 ave 426874 max 426874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426874 Ave neighs/atom = 106.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.433179846423, Press = 2.27284226123503 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 336.51887 -17621.821 0 -17447.87 1834.049 44201.111 15000 338.39167 -17619.911 0 -17444.993 -1110.6845 44288.755 Loop time of 12.8221 on 1 procs for 1000 steps with 4000 atoms Performance: 6.738 ns/day, 3.562 hours/ns, 77.990 timesteps/s 81.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.628 | 12.628 | 12.628 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033386 | 0.033386 | 0.033386 | 0.0 | 0.26 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14268 | 0.14268 | 0.14268 | 0.0 | 1.11 Other | | 0.01841 | | | 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: 428311 ave 428311 max 428311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428311 Ave neighs/atom = 107.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.633699612579, Press = 9.02509001537376 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 338.39167 -17619.911 0 -17444.993 -1110.6845 44288.755 16000 335.3704 -17617.829 0 -17444.472 113.33478 44261.645 Loop time of 12.3434 on 1 procs for 1000 steps with 4000 atoms Performance: 7.000 ns/day, 3.429 hours/ns, 81.015 timesteps/s 83.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.149 | 12.149 | 12.149 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033383 | 0.033383 | 0.033383 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14257 | 0.14257 | 0.14257 | 0.0 | 1.16 Other | | 0.01806 | | | 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: 428041 ave 428041 max 428041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428041 Ave neighs/atom = 107.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.646516092038, Press = 0.620412218492464 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 335.3704 -17617.829 0 -17444.472 113.33478 44261.645 17000 328.71975 -17620.74 0 -17450.821 -339.59657 44260.793 Loop time of 12.16 on 1 procs for 1000 steps with 4000 atoms Performance: 7.105 ns/day, 3.378 hours/ns, 82.237 timesteps/s 84.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.881 | 11.881 | 11.881 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032607 | 0.032607 | 0.032607 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22769 | 0.22769 | 0.22769 | 0.0 | 1.87 Other | | 0.01849 | | | 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: 427705 ave 427705 max 427705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427705 Ave neighs/atom = 106.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.756510358608, Press = 5.63738603839305 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 328.71975 -17620.74 0 -17450.821 -339.59657 44260.793 18000 334.71914 -17618.292 0 -17445.272 296.72616 44257.077 Loop time of 12.0011 on 1 procs for 1000 steps with 4000 atoms Performance: 7.199 ns/day, 3.334 hours/ns, 83.326 timesteps/s 81.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.82 | 11.82 | 11.82 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046647 | 0.046647 | 0.046647 | 0.0 | 0.39 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11652 | 0.11652 | 0.11652 | 0.0 | 0.97 Other | | 0.01764 | | | 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: 427756 ave 427756 max 427756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427756 Ave neighs/atom = 106.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.671457846356, Press = 3.39105883227085 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 334.71914 -17618.292 0 -17445.272 296.72616 44257.077 19000 327.8244 -17622.898 0 -17453.442 246.32677 44240.236 Loop time of 10.6249 on 1 procs for 1000 steps with 4000 atoms Performance: 8.132 ns/day, 2.951 hours/ns, 94.119 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 | 10.437 | 10.437 | 10.437 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030299 | 0.030299 | 0.030299 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12468 | 0.12468 | 0.12468 | 0.0 | 1.17 Other | | 0.03322 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 427765 ave 427765 max 427765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427765 Ave neighs/atom = 106.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.5040543981, Press = 3.41054842016374 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 327.8244 -17622.898 0 -17453.442 246.32677 44240.236 20000 332.44612 -17616.345 0 -17444.499 97.914932 44263.047 Loop time of 11.786 on 1 procs for 1000 steps with 4000 atoms Performance: 7.331 ns/day, 3.274 hours/ns, 84.847 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 | 11.539 | 11.539 | 11.539 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052978 | 0.052978 | 0.052978 | 0.0 | 0.45 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.15988 | 0.15988 | 0.15988 | 0.0 | 1.36 Other | | 0.03414 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 428165 ave 428165 max 428165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428165 Ave neighs/atom = 107.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382751275418, Press = 1.7041630724389 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 332.44612 -17616.345 0 -17444.499 97.914932 44263.047 21000 327.92508 -17618.553 0 -17449.044 -882.38989 44281.022 Loop time of 10.8589 on 1 procs for 1000 steps with 4000 atoms Performance: 7.957 ns/day, 3.016 hours/ns, 92.090 timesteps/s 95.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.648 | 10.648 | 10.648 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033772 | 0.033772 | 0.033772 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.14254 | 0.14254 | 0.14254 | 0.0 | 1.31 Other | | 0.03473 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 428079 ave 428079 max 428079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428079 Ave neighs/atom = 107.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.33060343137, Press = 4.27647325128566 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 327.92508 -17618.553 0 -17449.044 -882.38989 44281.022 22000 335.76998 -17621.565 0 -17448.002 1259.8626 44217.509 Loop time of 11.35 on 1 procs for 1000 steps with 4000 atoms Performance: 7.612 ns/day, 3.153 hours/ns, 88.106 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 | 11.163 | 11.163 | 11.163 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032381 | 0.032381 | 0.032381 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13259 | 0.13259 | 0.13259 | 0.0 | 1.17 Other | | 0.02217 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 427814 ave 427814 max 427814 15 max 430715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430715 Ave neighs/atom = 107.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.152236095047, Press = 6.34425614665724 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 278.11562 -17652.157 0 -17508.396 -132.64661 44135.416 23000 268.89181 -17655.774 0 -17516.781 -1494.2283 44155.255 Loop time of 10.3408 on 1 procs for 1000 steps with 4000 atoms Performance: 8.355 ns/day, 2.872 hours/ns, 96.704 timesteps/s 92.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.126 | 10.126 | 10.126 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029385 | 0.029385 | 0.029385 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15624 | 0.15624 | 0.15624 | 0.0 | 1.51 Other | | 0.02938 | | | 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: 430586 ave 430586 max 430586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430586 Ave neighs/atom = 107.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.129015075306, Press = 5.16410827596919 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 268.89181 -17655.774 0 -17516.781 -1494.2283 44155.255 24000 268.52396 -17650.547 0 -17511.744 -1123.9786 44161.893 Loop time of 9.67368 on 1 procs for 1000 steps with 4000 atoms Performance: 8.931 ns/day, 2.687 hours/ns, 103.373 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 | 9.5165 | 9.5165 | 9.5165 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029173 | 0.029173 | 0.029173 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11118 | 0.11118 | 0.11118 | 0.0 | 1.15 Other | | 0.01683 | | | 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: 430660 ave 430660 max 430660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430660 Ave neighs/atom = 107.665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.051140998744, Press = 4.52117881372663 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 268.52396 -17650.547 0 -17511.744 -1123.9786 44161.893 25000 272.50897 -17657.782 0 -17516.919 -1715.2829 44156.357 Loop time of 10.796 on 1 procs for 1000 steps with 4000 atoms Performance: 8.003 ns/day, 2.999 hours/ns, 92.627 timesteps/s 95.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.611 | 10.611 | 10.611 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041812 | 0.041812 | 0.041812 | 0.0 | 0.39 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12481 | 0.12481 | 0.12481 | 0.0 | 1.16 Other | | 0.01812 | | | 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: 430257 ave 430257 max 430257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430257 Ave neighs/atom = 107.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.046325197532, Press = 3.11806201906523 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 272.50897 -17657.782 0 -17516.919 -1715.2829 44156.357 26000 275.20116 -17651.085 0 -17508.831 -931.22703 44159.131 Loop time of 10.6203 on 1 procs for 1000 steps with 4000 atoms Performance: 8.135 ns/day, 2.950 hours/ns, 94.159 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.436 | 10.436 | 10.436 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032044 | 0.032044 | 0.032044 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.13394 | 0.13394 | 0.13394 | 0.0 | 1.26 Other | | 0.01824 | | | 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: 430741 ave 430741 max 430741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430741 Ave neighs/atom = 107.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.975257631015, Press = 2.4391552264508 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 275.20116 -17651.085 0 -17508.831 -931.22703 44159.131 27000 270.01913 -17653.389 0 -17513.813 -1706.8066 44169.154 Loop time of 10.2095 on 1 procs for 1000 steps with 4000 atoms Performance: 8.463 ns/day, 2.836 hours/ns, 97.948 timesteps/s 97.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.043 | 10.043 | 10.043 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030481 | 0.030481 | 0.030481 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1189 | 0.1189 | 0.1189 | 0.0 | 1.16 Other | | 0.01757 | | | 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: 430149 ave 430149 max 430149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430149 Ave neighs/atom = 107.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.014691578523, Press = 2.8207540689544 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 270.01913 -17653.389 0 -17513.813 -1706.8066 44169.154 28000 273.10828 -17652.896 0 -17511.723 -3401.3665 44217.738 Loop time of 9.42106 on 1 procs for 1000 steps with 4000 atoms Performance: 9.171 ns/day, 2.617 hours/ns, 106.145 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2672 | 9.2672 | 9.2672 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028239 | 0.028239 | 0.028239 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10922 | 0.10922 | 0.10922 | 0.0 | 1.16 Other | | 0.0164 | | | 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: 430193 ave 430193 max 430193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430193 Ave neighs/atom = 107.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.092018525398, Press = 1.42604896529964 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 273.10828 -17652.896 0 -17511.723 -3401.3665 44217.738 29000 265.85511 -17652.169 0 -17514.746 -1253.4629 44159.734 Loop time of 9.10387 on 1 procs for 1000 steps with 4000 atoms Performance: 9.490 ns/day, 2.529 hours/ns, 109.843 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9562 | 8.9562 | 8.9562 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027111 | 0.027111 | 0.027111 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10454 | 0.10454 | 0.10454 | 0.0 | 1.15 Other | | 0.01601 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 429843 ave 429843 max 429843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429843 Ave neighs/atom = 107.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.077653508748, Press = 1.54001947011859 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 265.85511 -17652.169 0 -17514.746 -1253.4629 44159.734 30000 273.34884 -17653.173 0 -17511.875 44.088094 44127.512 Loop time of 9.10807 on 1 procs for 1000 steps with 4000 atoms Performance: 9.486 ns/day, 2.530 hours/ns, 109.793 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 | 8.9607 | 8.9607 | 8.9607 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027037 | 0.027037 | 0.027037 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10447 | 0.10447 | 0.10447 | 0.0 | 1.15 Other | | 0.01586 | | | 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: 430479 ave 430479 max 430479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430479 Ave neighs/atom = 107.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.084434602152, Press = 1.0188280819058 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 273.34884 -17653.173 0 -17511.875 44.088094 44127.512 31000 272.23473 -17653.292 0 -17512.571 465.21624 44113.034 Loop time of 9.70682 on 1 procs for 1000 steps with 4000 atoms Performance: 8.901 ns/day, 2.696 hours/ns, 103.020 timesteps/s 95.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5551 | 9.5551 | 9.5551 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027859 | 0.027859 | 0.027859 | 0.0 | 0.29 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.10775 | 0.10775 | 0.10775 | 0.0 | 1.11 Other | | 0.0161 | | | 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: 430575 ave 430575 max 430575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430575 Ave neighs/atom = 107.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.006064671507, Press = 1.79134680635497 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 272.23473 -17653.292 0 -17512.571 465.21624 44113.034 32000 270.92241 -17653.704 0 -17513.661 -153.22392 44127.873 Loop time of 9.129 on 1 procs for 1000 steps with 4000 atoms Performance: 9.464 ns/day, 2.536 hours/ns, 109.541 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 | 8.9805 | 8.9805 | 8.9805 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026994 | 0.026994 | 0.026994 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1054 | 0.1054 | 0.1054 | 0.0 | 1.15 Other | | 0.01608 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430897 ave 430897 max 430897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430897 Ave neighs/atom = 107.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.997945314881, Press = 2.11507853650403 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 270.92241 -17653.704 0 -17513.661 -153.22392 44127.873 33000 271.90533 -17653.629 0 -17513.078 -521.97063 44138.09 Loop time of 9.15007 on 1 procs for 1000 steps with 4000 atoms Performance: 9.443 ns/day, 2.542 hours/ns, 109.289 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0009 | 9.0009 | 9.0009 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026865 | 0.026865 | 0.026865 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10591 | 0.10591 | 0.10591 | 0.0 | 1.16 Other | | 0.01634 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430735 ave 430735 max 430735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430735 Ave neighs/atom = 107.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.942976175378, Press = 2.3215665507506 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 271.90533 -17653.629 0 -17513.078 -521.97063 44138.09 34000 273.39325 -17652.389 0 -17511.069 -828.49773 44150.807 Loop time of 10.6396 on 1 procs for 1000 steps with 4000 atoms Performance: 8.121 ns/day, 2.955 hours/ns, 93.989 timesteps/s 93.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.463 | 10.463 | 10.463 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029817 | 0.029817 | 0.029817 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1176 | 0.1176 | 0.1176 | 0.0 | 1.11 Other | | 0.02906 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430583 ave 430583 max 430583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430583 Ave neighs/atom = 107.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.960224483476, Press = 3.11904998214118 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 273.39325 -17652.389 0 -17511.069 -828.49773 44150.807 35000 276.94884 -17652.739 0 -17509.581 -1541.3747 44170.702 Loop time of 10.056 on 1 procs for 1000 steps with 4000 atoms Performance: 8.592 ns/day, 2.793 hours/ns, 99.443 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 | 9.89 | 9.89 | 9.89 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030393 | 0.030393 | 0.030393 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11873 | 0.11873 | 0.11873 | 0.0 | 1.18 Other | | 0.01684 | | | 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: 430530 ave 430530 max 430530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430530 Ave neighs/atom = 107.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.939009819368, Press = 2.57794065115979 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 276.94884 -17652.739 0 -17509.581 -1541.3747 44170.702 36000 270.05709 -17653.575 0 -17513.979 -2424.5964 44189.126 Loop time of 11.5576 on 1 procs for 1000 steps with 4000 atoms Performance: 7.476 ns/day, 3.210 hours/ns, 86.523 timesteps/s 84.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.358 | 11.358 | 11.358 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02942 | 0.02942 | 0.02942 | 0.0 | 0.25 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15239 | 0.15239 | 0.15239 | 0.0 | 1.32 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: 430284 ave 430284 max 430284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430284 Ave neighs/atom = 107.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.956841587404, Press = 2.69488887666615 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 270.05709 -17653.575 0 -17513.979 -2424.5964 44189.126 37000 270.63352 -17653.023 0 -17513.13 -1663.882 44170.908 Loop time of 9.78227 on 1 procs for 1000 steps with 4000 atoms Performance: 8.832 ns/day, 2.717 hours/ns, 102.226 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 | 9.617 | 9.617 | 9.617 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030174 | 0.030174 | 0.030174 | 0.0 | 0.31 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11742 | 0.11742 | 0.11742 | 0.0 | 1.20 Other | | 0.01769 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430472 ave 430472 max 430472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430472 Ave neighs/atom = 107.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.969256881775, Press = 2.15018410759086 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 270.63352 -17653.023 0 -17513.13 -1663.882 44170.908 38000 276.12498 -17651.251 0 -17508.519 -1362.7812 44169.756 Loop time of 10.0539 on 1 procs for 1000 steps with 4000 atoms Performance: 8.594 ns/day, 2.793 hours/ns, 99.464 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 | 9.8862 | 9.8862 | 9.8862 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03054 | 0.03054 | 0.03054 | 0.0 | 0.30 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12003 | 0.12003 | 0.12003 | 0.0 | 1.19 Other | | 0.01713 | | | 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: 430246 ave 430246 max 430246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430246 Ave neighs/atom = 107.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.000911191564, Press = 0.877374690870414 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 276.12498 -17651.251 0 -17508.519 -1362.7812 44169.756 39000 276.08471 -17655.352 0 -17512.641 -1705.575 44167.742 Loop time of 10.2629 on 1 procs for 1000 steps with 4000 atoms Performance: 8.419 ns/day, 2.851 hours/ns, 97.439 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.091 | 10.091 | 10.091 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031537 | 0.031537 | 0.031537 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12307 | 0.12307 | 0.12307 | 0.0 | 1.20 Other | | 0.0175 | | | 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: 430406 ave 430406 max 430406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430406 Ave neighs/atom = 107.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.02264949023, Press = 0.541099457979376 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 276.08471 -17655.352 0 -17512.641 -1705.575 44167.742 40000 272.58956 -17653.643 0 -17512.739 -677.51695 44143.484 Loop time of 9.90258 on 1 procs for 1000 steps with 4000 atoms Performance: 8.725 ns/day, 2.751 hours/ns, 100.984 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 | 9.735 | 9.735 | 9.735 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030654 | 0.030654 | 0.030654 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11962 | 0.11962 | 0.11962 | 0.0 | 1.21 Other | | 0.0173 | | | 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: 430220 ave 430220 max 430220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430220 Ave neighs/atom = 107.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.078187735325, Press = 0.708882083508956 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 272.58956 -17653.643 0 -17512.739 -677.51695 44143.484 41000 273.02639 -17654.646 0 -17513.515 -169.91162 44126.053 Loop time of 10.4186 on 1 procs for 1000 steps with 4000 atoms Performance: 8.293 ns/day, 2.894 hours/ns, 95.982 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.239 | 10.239 | 10.239 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03249 | 0.03249 | 0.03249 | 0.0 | 0.31 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.12829 | 0.12829 | 0.12829 | 0.0 | 1.23 Other | | 0.0187 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430354 ave 430354 max 430354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430354 Ave neighs/atom = 107.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.084664026598, Press = 1.11984230761605 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 273.02639 -17654.646 0 -17513.515 -169.91162 44126.053 42000 270.65836 -17652.449 0 -17512.543 440.78924 44117.794 Loop time of 10.5182 on 1 procs for 1000 steps with 4000 atoms Performance: 8.214 ns/day, 2.922 hours/ns, 95.073 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.339 | 10.339 | 10.339 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032633 | 0.032633 | 0.032633 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12804 | 0.12804 | 0.12804 | 0.0 | 1.22 Other | | 0.01809 | | | 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: 430854 ave 430854 max 430854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430854 Ave neighs/atom = 107.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.090473712348, Press = 1.11989093904386 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 270.65836 -17652.449 0 -17512.543 440.78924 44117.794 43000 275.7374 -17652.764 0 -17510.232 142.63427 44124.012 Loop time of 10.2234 on 1 procs for 1000 steps with 4000 atoms Performance: 8.451 ns/day, 2.840 hours/ns, 97.815 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 | 10.051 | 10.051 | 10.051 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031379 | 0.031379 | 0.031379 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12321 | 0.12321 | 0.12321 | 0.0 | 1.21 Other | | 0.01751 | | | 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: 430377 ave 430377 max 430377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430377 Ave neighs/atom = 107.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.104043850515, Press = 1.05790949190109 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 275.7374 -17652.764 0 -17510.232 142.63427 44124.012 44000 267.9552 -17654.459 0 -17515.95 908.79689 44097.309 Loop time of 10.3561 on 1 procs for 1000 steps with 4000 atoms Performance: 8.343 ns/day, 2.877 hours/ns, 96.561 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 | 10.182 | 10.182 | 10.182 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032153 | 0.032153 | 0.032153 | 0.0 | 0.31 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.12442 | 0.12442 | 0.12442 | 0.0 | 1.20 Other | | 0.01757 | | | 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: 430686 ave 430686 max 430686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430686 Ave neighs/atom = 107.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.087936059193, Press = 1.31296799237954 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 267.9552 -17654.459 0 -17515.95 908.79689 44097.309 45000 278.61153 -17651.807 0 -17507.79 458.954 44120.28 Loop time of 9.23548 on 1 procs for 1000 steps with 4000 atoms Performance: 9.355 ns/day, 2.565 hours/ns, 108.278 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 | 9.0858 | 9.0858 | 9.0858 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027308 | 0.027308 | 0.027308 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10641 | 0.10641 | 0.10641 | 0.0 | 1.15 Other | | 0.01592 | | | 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: 430797 ave 430797 max 430797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430797 Ave neighs/atom = 107.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.102715795079, Press = 1.23965918967078 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 278.61153 -17651.807 0 -17507.79 458.954 44120.28 46000 269.12077 -17652.227 0 -17513.116 189.45179 44125.65 Loop time of 9.30912 on 1 procs for 1000 steps with 4000 atoms Performance: 9.281 ns/day, 2.586 hours/ns, 107.421 timesteps/s 97.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1596 | 9.1596 | 9.1596 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027153 | 0.027153 | 0.027153 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10594 | 0.10594 | 0.10594 | 0.0 | 1.14 Other | | 0.0164 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430563 ave 430563 max 430563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430563 Ave neighs/atom = 107.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.137764359342, Press = 1.66351905737598 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 269.12077 -17652.227 0 -17513.116 189.45179 44125.65 47000 275.22492 -17654.128 0 -17511.861 -900.73373 44148.235 Loop time of 9.12771 on 1 procs for 1000 steps with 4000 atoms Performance: 9.466 ns/day, 2.535 hours/ns, 109.556 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 | 8.9798 | 8.9798 | 8.9798 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026984 | 0.026984 | 0.026984 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10457 | 0.10457 | 0.10457 | 0.0 | 1.15 Other | | 0.01637 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430713 ave 430713 max 430713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430713 Ave neighs/atom = 107.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.12385068944, Press = 1.71055712617417 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 275.22492 -17654.128 0 -17511.861 -900.73373 44148.235 48000 268.86674 -17657.282 0 -17518.302 -1557.4685 44152.031 Loop time of 9.34776 on 1 procs for 1000 steps with 4000 atoms Performance: 9.243 ns/day, 2.597 hours/ns, 106.977 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1966 | 9.1966 | 9.1966 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027612 | 0.027612 | 0.027612 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10723 | 0.10723 | 0.10723 | 0.0 | 1.15 Other | | 0.01635 | | | 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: 430515 ave 430515 max 430515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430515 Ave neighs/atom = 107.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.128509572217, Press = 1.74504004623597 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 268.86674 -17657.282 0 -17518.302 -1557.4685 44152.031 49000 270.43099 -17651.785 0 -17511.996 -1753.5403 44175.153 Loop time of 10.3955 on 1 procs for 1000 steps with 4000 atoms Performance: 8.311 ns/day, 2.888 hours/ns, 96.196 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 | 10.22 | 10.22 | 10.22 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031308 | 0.031308 | 0.031308 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12675 | 0.12675 | 0.12675 | 0.0 | 1.22 Other | | 0.01785 | | | 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: 430908 ave 430908 max 430908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430908 Ave neighs/atom = 107.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.093240880721, Press = 0.722255194489275 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 270.43099 -17651.785 0 -17511.996 -1753.5403 44175.153 50000 270.13936 -17655.167 0 -17515.529 -1215.2472 44151.148 Loop time of 9.63771 on 1 procs for 1000 steps with 4000 atoms Performance: 8.965 ns/day, 2.677 hours/ns, 103.759 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 | 9.4751 | 9.4751 | 9.4751 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029494 | 0.029494 | 0.029494 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11589 | 0.11589 | 0.11589 | 0.0 | 1.20 Other | | 0.01724 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430122 ave 430122 max 430122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430122 Ave neighs/atom = 107.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.097031133775, Press = 0.224285413189597 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 270.13936 -17655.167 0 -17515.529 -1215.2472 44151.148 51000 279.76178 -17652.191 0 -17507.579 -24.701398 44131.444 Loop time of 9.79283 on 1 procs for 1000 steps with 4000 atoms Performance: 8.823 ns/day, 2.720 hours/ns, 102.116 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6284 | 9.6284 | 9.6284 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029673 | 0.029673 | 0.029673 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11723 | 0.11723 | 0.11723 | 0.0 | 1.20 Other | | 0.01752 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430675 ave 430675 max 430675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430675 Ave neighs/atom = 107.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.101844766154, Press = 0.556221705069075 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 279.76178 -17652.191 0 -17507.579 -24.701398 44131.444 52000 274.9614 -17652.142 0 -17510.011 1333.2167 44096.267 Loop time of 9.12312 on 1 procs for 1000 steps with 4000 atoms Performance: 9.470 ns/day, 2.534 hours/ns, 109.612 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9733 | 8.9733 | 8.9733 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027257 | 0.027257 | 0.027257 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10615 | 0.10615 | 0.10615 | 0.0 | 1.16 Other | | 0.01635 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430543 ave 430543 max 430543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430543 Ave neighs/atom = 107.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.097902975462, Press = 0.708279321052253 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 274.9614 -17652.142 0 -17510.011 1333.2167 44096.267 53000 276.38896 -17658.388 0 -17515.519 414.95353 44099.914 Loop time of 9.08223 on 1 procs for 1000 steps with 4000 atoms Performance: 9.513 ns/day, 2.523 hours/ns, 110.105 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9332 | 8.9332 | 8.9332 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027141 | 0.027141 | 0.027141 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10545 | 0.10545 | 0.10545 | 0.0 | 1.16 Other | | 0.01639 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430798 ave 430798 max 430798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430798 Ave neighs/atom = 107.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.079623198806, Press = 0.821633225915884 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 276.38896 -17658.388 0 -17515.519 414.95353 44099.914 54000 268.04407 -17653.227 0 -17514.672 1242.9535 44092.445 Loop time of 9.05713 on 1 procs for 1000 steps with 4000 atoms Performance: 9.539 ns/day, 2.516 hours/ns, 110.410 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 | 8.9097 | 8.9097 | 8.9097 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026878 | 0.026878 | 0.026878 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10439 | 0.10439 | 0.10439 | 0.0 | 1.15 Other | | 0.01618 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431130 ave 431130 max 431130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431130 Ave neighs/atom = 107.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.060205445133, Press = 0.731734685473428 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 268.04407 -17653.227 0 -17514.672 1242.9535 44092.445 55000 270.86182 -17650.881 0 -17510.87 612.75858 44116.743 Loop time of 9.08468 on 1 procs for 1000 steps with 4000 atoms Performance: 9.511 ns/day, 2.524 hours/ns, 110.075 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 | 8.9365 | 8.9365 | 8.9365 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026745 | 0.026745 | 0.026745 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10493 | 0.10493 | 0.10493 | 0.0 | 1.15 Other | | 0.0165 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430868 ave 430868 max 430868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430868 Ave neighs/atom = 107.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.041579926613, Press = 1.10855658640064 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 270.86182 -17650.881 0 -17510.87 612.75858 44116.743 56000 268.06413 -17655.218 0 -17516.653 278.22662 44112.988 Loop time of 9.01822 on 1 procs for 1000 steps with 4000 atoms Performance: 9.581 ns/day, 2.505 hours/ns, 110.887 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 | 8.8718 | 8.8718 | 8.8718 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026764 | 0.026764 | 0.026764 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10363 | 0.10363 | 0.10363 | 0.0 | 1.15 Other | | 0.016 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430791 ave 430791 max 430791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430791 Ave neighs/atom = 107.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.023162385765, Press = 1.00534781965758 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 268.06413 -17655.218 0 -17516.653 278.22662 44112.988 57000 273.66894 -17652.016 0 -17510.553 -419.32181 44142.863 Loop time of 10.0561 on 1 procs for 1000 steps with 4000 atoms Performance: 8.592 ns/day, 2.793 hours/ns, 99.442 timesteps/s 97.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.878 | 9.878 | 9.878 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029541 | 0.029541 | 0.029541 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1317 | 0.1317 | 0.1317 | 0.0 | 1.31 Other | | 0.01689 | | | 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: 430776 ave 430776 max 430776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430776 Ave neighs/atom = 107.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.012470118608, Press = 0.595085517689281 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 273.66894 -17652.016 0 -17510.553 -419.32181 44142.863 58000 271.4397 -17655.103 0 -17514.793 588.91193 44105.448 Loop time of 10.0271 on 1 procs for 1000 steps with 4000 atoms Performance: 8.617 ns/day, 2.785 hours/ns, 99.729 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 | 9.8649 | 9.8649 | 9.8649 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029419 | 0.029419 | 0.029419 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.1158 | 0.1158 | 0.1158 | 0.0 | 1.15 Other | | 0.01704 | | | 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: 430547 ave 430547 max 430547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430547 Ave neighs/atom = 107.637 Neighbor list builds = 0 Dangerous builds = 0 44125.9573460981 ALL DONE Total wall time: 0:11:25