LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.85526 2.85526 2.85526 Created orthogonal box = (0 0 0) to (28.5526 28.5526 28.5526) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -8268.2007 0 -8187.2855 3712.9204 23277.493 1000 317.02692 -8185.7511 0 -8103.8342 -2573.7477 23315.402 Loop time of 8.72838 on 1 procs for 1000 steps with 2000 atoms Performance: 9.899 ns/day, 2.425 hours/ns, 114.569 timesteps/s 55.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.586 | 8.586 | 8.586 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019704 | 0.019704 | 0.019704 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11329 | 0.11329 | 0.11329 | 0.0 | 1.30 Other | | 0.009387 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214515 ave 214515 max 214515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214515 Ave neighs/atom = 107.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 317.02692 -8185.7511 0 -8103.8342 -2573.7477 23315.402 2000 330.82266 -8187.4672 0 -8101.9856 445.216 23275.501 Loop time of 8.5527 on 1 procs for 1000 steps with 2000 atoms Performance: 10.102 ns/day, 2.376 hours/ns, 116.922 timesteps/s 58.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4346 | 8.4346 | 8.4346 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035293 | 0.035293 | 0.035293 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.073372 | 0.073372 | 0.073372 | 0.0 | 0.86 Other | | 0.009402 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219042 ave 219042 max 219042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219042 Ave neighs/atom = 109.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 330.82266 -8187.4672 0 -8101.9856 445.216 23275.501 3000 317.27515 -8187.1105 0 -8105.1295 2704.5238 23248.562 Loop time of 9.63529 on 1 procs for 1000 steps with 2000 atoms Performance: 8.967 ns/day, 2.676 hours/ns, 103.785 timesteps/s 54.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5151 | 9.5151 | 9.5151 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020227 | 0.020227 | 0.020227 | 0.0 | 0.21 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.090328 | 0.090328 | 0.090328 | 0.0 | 0.94 Other | | 0.009576 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219060 ave 219060 max 219060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219060 Ave neighs/atom = 109.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 317.27515 -8187.1105 0 -8105.1295 2704.5238 23248.562 4000 319.27046 -8183.8456 0 -8101.349 2501.3845 23249.615 Loop time of 8.28667 on 1 procs for 1000 steps with 2000 atoms Performance: 10.426 ns/day, 2.302 hours/ns, 120.676 timesteps/s 66.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1899 | 8.1899 | 8.1899 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021754 | 0.021754 | 0.021754 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.064622 | 0.064622 | 0.064622 | 0.0 | 0.78 Other | | 0.01039 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219124 ave 219124 max 219124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219124 Ave neighs/atom = 109.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 319.27046 -8183.8456 0 -8101.349 2501.3845 23249.615 5000 308.34744 -8185.0066 0 -8105.3324 87.805002 23284.512 Loop time of 8.997 on 1 procs for 1000 steps with 2000 atoms Performance: 9.603 ns/day, 2.499 hours/ns, 111.148 timesteps/s 57.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8707 | 8.8707 | 8.8707 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019747 | 0.019747 | 0.019747 | 0.0 | 0.22 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.096869 | 0.096869 | 0.096869 | 0.0 | 1.08 Other | | 0.009677 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219407 ave 219407 max 219407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219407 Ave neighs/atom = 109.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.331761521499, Press = -751.286679733017 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 308.34744 -8185.0066 0 -8105.3324 87.805002 23284.512 6000 325.33213 -8185.3029 0 -8101.24 -22.285712 23288.151 Loop time of 9.00409 on 1 procs for 1000 steps with 2000 atoms Performance: 9.596 ns/day, 2.501 hours/ns, 111.061 timesteps/s 58.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8506 | 8.8506 | 8.8506 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032694 | 0.032694 | 0.032694 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.098805 | 0.098805 | 0.098805 | 0.0 | 1.10 Other | | 0.02195 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219085 ave 219085 max 219085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219085 Ave neighs/atom = 109.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.057294630686, Press = -55.8633962771341 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 325.33213 -8185.3029 0 -8101.24 -22.285712 23288.151 7000 308.42531 -8181.383 0 -8101.6886 882.53463 23273.96 Loop time of 9.20709 on 1 procs for 1000 steps with 2000 atoms Performance: 9.384 ns/day, 2.558 hours/ns, 108.612 timesteps/s 56.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0361 | 9.0361 | 9.0361 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03622 | 0.03622 | 0.03622 | 0.0 | 0.39 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10067 | 0.10067 | 0.10067 | 0.0 | 1.09 Other | | 0.03405 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219029 ave 219029 max 219029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219029 Ave neighs/atom = 109.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.10159025446, Press = -32.9843773693578 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 308.42531 -8181.383 0 -8101.6886 882.53463 23273.96 8000 308.49269 -8182.806 0 -8103.0942 -335.06947 23285.784 Loop time of 8.02891 on 1 procs for 1000 steps with 2000 atoms Performance: 10.761 ns/day, 2.230 hours/ns, 124.550 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.854 | 7.854 | 7.854 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035603 | 0.035603 | 0.035603 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12919 | 0.12919 | 0.12919 | 0.0 | 1.61 Other | | 0.01013 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219201 ave 219201 max 219201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219201 Ave neighs/atom = 109.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.190198733719, Press = -19.1798429820323607 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 266.4013 -8191.9996 0 -8123.1639 -3112.2098 23315.466 9000 275.54916 -8197.5107 0 -8126.3113 1430.5711 23255.864 Loop time of 11.0335 on 1 procs for 1000 steps with 2000 atoms Performance: 7.831 ns/day, 3.065 hours/ns, 90.633 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.84 | 10.84 | 10.84 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038039 | 0.038039 | 0.038039 | 0.0 | 0.34 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.12996 | 0.12996 | 0.12996 | 0.0 | 1.18 Other | | 0.02566 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218774 ave 218774 max 218774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218774 Ave neighs/atom = 109.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.591705663915, Press = -2.77890329770108 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 275.54916 -8197.5107 0 -8126.3113 1430.5711 23255.864 10000 271.94499 -8194.2061 0 -8123.938 -192.11075 23276.788 Loop time of 10.8216 on 1 procs for 1000 steps with 2000 atoms Performance: 7.984 ns/day, 3.006 hours/ns, 92.408 timesteps/s 50.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.586 | 10.586 | 10.586 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069127 | 0.069127 | 0.069127 | 0.0 | 0.64 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.15623 | 0.15623 | 0.15623 | 0.0 | 1.44 Other | | 0.009993 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218887 ave 218887 max 218887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218887 Ave neighs/atom = 109.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.434792035628, Press = 4.4515247958238 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 271.94499 -8194.2061 0 -8123.938 -192.11075 23276.788 11000 274.39694 -8197.7773 0 -8126.8756 -895.64782 23292.596 Loop time of 7.28633 on 1 procs for 1000 steps with 2000 atoms Performance: 11.858 ns/day, 2.024 hours/ns, 137.243 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 | 7.1684 | 7.1684 | 7.1684 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021364 | 0.021364 | 0.021364 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.086371 | 0.086371 | 0.086371 | 0.0 | 1.19 Other | | 0.01023 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218962 ave 218962 max 218962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218962 Ave neighs/atom = 109.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.523560324413, Press = -2.02656535142562 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 274.39694 -8197.7773 0 -8126.8756 -895.64782 23292.596 12000 276.3769 -8194.6981 0 -8123.2848 1527.3932 23253.848 Loop time of 8.46014 on 1 procs for 1000 steps with 2000 atoms Performance: 10.213 ns/day, 2.350 hours/ns, 118.201 timesteps/s 65.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.252 | 8.252 | 8.252 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048841 | 0.048841 | 0.048841 | 0.0 | 0.58 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.13361 | 0.13361 | 0.13361 | 0.0 | 1.58 Other | | 0.02565 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218561 ave 218561 max 218561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218561 Ave neighs/atom = 109.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.700718242287, Press = -7.13643620938083 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 276.3769 -8194.6981 0 -8123.2848 1527.3932 23253.848 13000 268.25833 -8195.1392 0 -8125.8237 1913.4016 23251.436 Loop time of 8.78698 on 1 procs for 1000 steps with 2000 atoms Performance: 9.833 ns/day, 2.441 hours/ns, 113.805 timesteps/s 58.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6688 | 8.6688 | 8.6688 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032009 | 0.032009 | 0.032009 | 0.0 | 0.36 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.076643 | 0.076643 | 0.076643 | 0.0 | 0.87 Other | | 0.009553 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218982 ave 218982 max 218982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218982 Ave neighs/atom = 109.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.148708741336, Press = 8.61814657052339 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 268.25833 -8195.1392 0 -8125.8237 1913.4016 23251.436 14000 270.6918 -8192.2355 0 -8122.2911 -1594.6483 23296.999 Loop time of 8.48135 on 1 procs for 1000 steps with 2000 atoms Performance: 10.187 ns/day, 2.356 hours/ns, 117.906 timesteps/s 64.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3256 | 8.3256 | 8.3256 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.25 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12365 | 0.12365 | 0.12365 | 0.0 | 1.46 Other | | 0.01047 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219028 ave 219028 max 219028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219028 Ave neighs/atom = 109.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.366226363969, Press = 2.87131724926599 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 270.6918 -8192.2355 0 -8122.2911 -1594.6483 23296.999 15000 263.50332 -8191.1838 0 -8123.0969 142.86798 23277.579 Loop time of 8.46549 on 1 procs for 1000 steps with 2000 atoms Performance: 10.206 ns/day, 2.352 hours/ns, 118.127 timesteps/s 63.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3165 | 8.3165 | 8.3165 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037128 | 0.037128 | 0.037128 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1019 | 0.1019 | 0.1019 | 0.0 | 1.20 Other | | 0.009937 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218830 ave 218830 max 218830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218830 Ave neighs/atom = 109.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.414548254481, Press = 0.983037586660359 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 263.50332 -8191.1838 0 -8123.0969 142.86798 23277.579 16000 284.07701 -8197.0142 0 -8123.6112 -397.67919 23285.007 Loop time of 7.16292 on 1 procs for 1000 steps with 2000 atoms Performance: 12.062 ns/day, 1.990 hours/ns, 139.608 timesteps/s 76.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0358 | 7.0358 | 7.0358 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021696 | 0.021696 | 0.021696 | 0.0 | 0.30 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.095292 | 0.095292 | 0.095292 | 0.0 | 1.33 Other | | 0.01013 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219021 ave 219021 max 219021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219021 Ave neighs/atom = 109.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.640079247795, Press = 1.47759982439146 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 284.07701 -8197.0142 0 -8123.6112 -397.67919 23285.007 17000 270.23758 -8193.9928 0 -8124.1658 -3401.2803 23322 Loop time of 7.288 on 1 procs for 1000 steps with 2000 atoms Performance: 11.855 ns/day, 2.024 hours/ns, 137.212 timesteps/s 72.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0648 | 7.0648 | 7.0648 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067919 | 0.067919 | 0.067919 | 0.0 | 0.93 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 1.67 Other | | 0.03387 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218894 ave 218894 max 218894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218894 Ave neighs/atom = 109.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.733049152938, Press = -7.75973642468982 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 270.23758 -8193.9928 0 -8124.1658 -3401.2803 23322 18000 272.18696 -8194.1168 0 -8123.7861 2989.7629 23233.109 Loop time of 7.43438 on 1 procs for 1000 steps with 2000 atoms Performance: 11.622 ns/day, 2.065 hours/ns, 134.510 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2935 | 7.2935 | 7.2935 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039595 | 0.039595 | 0.039595 | 0.0 | 0.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.091939 | 0.091939 | 0.091939 | 0.0 | 1.24 Other | | 0.009357 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218707 ave 218707 max 218707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218707 Ave neighs/atom = 109.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.017192183879, Press = -2.05831761599251 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 272.18696 -8194.1168 0 -8123.7861 2989.7629 23233.109 19000 270.76256 -8194.4801 0 -8124.5175 1381.1621 23258.192 Loop time of 8.02762 on 1 procs for 1000 steps with 2000 atoms Performance: 10.763 ns/day, 2.230 hours/ns, 124.570 timesteps/s 64.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9231 | 7.9231 | 7.9231 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020093 | 0.020093 | 0.020093 | 0.0 | 0.25 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.074701 | 0.074701 | 0.074701 | 0.0 | 0.93 Other | | 0.009682 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219107 ave 219107 max 219107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219107 Ave neighs/atom = 109.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.062296036265, Press = 1.82856340404304 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.000.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 314.70861 -8182.2087 0 -8100.8908 60.824116 23285.956 20000 304.8931 -8184.2505 0 -8105.4688 -1572.2438 23304.455 Loop time of 7.5721 on 1 procs for 1000 steps with 2000 atoms Performance: 11.410 ns/day, 2.103 hours/ns, 132.064 timesteps/s 73.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4396 | 7.4396 | 7.4396 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03372 | 0.03372 | 0.03372 | 0.0 | 0.45 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.088419 | 0.088419 | 0.088419 | 0.0 | 1.17 Other | | 0.01036 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219040 ave 219040 max 219040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219040 Ave neighs/atom = 109.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.698835842719, Press = -3.57876035781766 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 304.8931 -8184.2505 0 -8105.4688 -1572.2438 23304.455 21000 305.02865 -8182.1111 0 -8103.2944 -2546.01 23321.603 Loop time of 8.56553 on 1 procs for 1000 steps with 2000 atoms Performance: 10.087 ns/day, 2.379 hours/ns, 116.747 timesteps/s 62.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3984 | 8.3984 | 8.3984 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049359 | 0.049359 | 0.049359 | 0.0 | 0.58 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.091398 | 0.091398 | 0.091398 | 0.0 | 1.07 Other | | 0.02638 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218946 ave 218946 max 218946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218946 Ave neighs/atom = 109.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.69505644981, Press = -1.42952749953162 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 305.02865 -8182.1111 0 -8103.2944 -2546.01 23321.603 22000 310.55659 -8184.2715 0 -8104.0265 -805.91559 23298.933 Loop time of 8.14887 on 1 procs for 1000 steps with 2000 atoms Performance: 10.603 ns/day, 2.264 hours/ns, 122.716 timesteps/s 66.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9909 | 7.9909 | 7.9909 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021384 | 0.021384 | 0.021384 | 0.0 | 0.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11071 | 0.11071 | 0.11071 | 0.0 | 1.36 Other | | 0.02587 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218907 ave 218907 max 218907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218907 Ave neighs/atom = 109.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.550683532282, Press = 4.68569759851027 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 310.55659 -8184.2715 0 -8104.0265 -805.91559 23298.933 23000 309.17517 -8183.978 0 -8104.09 1128.6173 23266.983 Loop time of 7.91436 on 1 procs for 1000 steps with 2000 atoms Performance: 10.917 ns/day, 2.198 hours/ns, 126.353 timesteps/s 66.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7938 | 7.7938 | 7.7938 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031521 | 0.031521 | 0.031521 | 0.0 | 0.40 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.079205 | 0.079205 | 0.079205 | 0.0 | 1.00 Other | | 0.009862 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219057 ave 219057 max 219057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219057 Ave neighs/atom = 109.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.566352080027, Press = 0.0786614517960076 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 309.17517 -8183.978 0 -8104.09 1128.6173 23266.983 24000 303.40378 -8182.8123 0 -8104.4154 309.9829 23278.194 Loop time of 6.76569 on 1 procs for 1000 steps with 2000 atoms Performance: 12.770 ns/day, 1.879 hours/ns, 147.805 timesteps/s 74.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6176 | 6.6176 | 6.6176 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034795 | 0.034795 | 0.034795 | 0.0 | 0.51 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.091773 | 0.091773 | 0.091773 | 0.0 | 1.36 Other | | 0.02152 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219240 ave 219240 max 219240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219240 Ave neighs/atom = 109.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.467539272785, Press = -2.98689317364008 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 303.40378 -8182.8123 0 -8104.4154 309.9829 23278.194 25000 313.1807 -8184.5295 0 -8103.6064 -1556.0996 23307.486 Loop time of 7.92559 on 1 procs for 1000 steps with 2000 atoms Performance: 10.901 ns/day, 2.202 hours/ns, 126.174 timesteps/s 64.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8035 | 7.8035 | 7.8035 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035586 | 0.035 0.019177 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.059307 | 0.059307 | 0.059307 | 0.0 | 0.93 Other | | 0.009442 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218699 ave 218699 max 218699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218699 Ave neighs/atom = 109.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.406384672422, Press = -3.94816824464703 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 270.31251 -8194.26 0 -8124.4136 -742.20516 23284.711 26000 273.21263 -8193.1552 0 -8122.5595 1645.9591 23251.47 Loop time of 6.4998 on 1 procs for 1000 steps with 2000 atoms Performance: 13.293 ns/day, 1.806 hours/ns, 153.851 timesteps/s 75.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3555 | 6.3555 | 6.3555 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019181 | 0.019181 | 0.019181 | 0.0 | 0.30 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.1158 | 0.1158 | 0.1158 | 0.0 | 1.78 Other | | 0.00934 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218921 ave 218921 max 218921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218921 Ave neighs/atom = 109.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418610174448, Press = -0.256641789344107 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 273.21263 -8193.1552 0 -8122.5595 1645.9591 23251.47 27000 273.95432 -8193.8364 0 -8123.0491 251.85431 23271.19 Loop time of 7.36337 on 1 procs for 1000 steps with 2000 atoms Performance: 11.734 ns/day, 2.045 hours/ns, 135.807 timesteps/s 68.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2408 | 7.2408 | 7.2408 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019589 | 0.019589 | 0.019589 | 0.0 | 0.27 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.093468 | 0.093468 | 0.093468 | 0.0 | 1.27 Other | | 0.009488 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219048 ave 219048 max 219048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219048 Ave neighs/atom = 109.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386980537857, Press = 1.53619966488755 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 273.95432 -8193.8364 0 -8123.0491 251.85431 23271.19 28000 273.99816 -8196.5346 0 -8125.7359 -933.33689 23288.285 Loop time of 8.01577 on 1 procs for 1000 steps with 2000 atoms Performance: 10.779 ns/day, 2.227 hours/ns, 124.754 timesteps/s 64.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8489 | 7.8489 | 7.8489 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020291 | 0.020291 | 0.020291 | 0.0 | 0.25 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.13666 | 0.13666 | 0.13666 | 0.0 | 1.70 Other | | 0.009897 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218937 ave 218937 max 218937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218937 Ave neighs/atom = 109.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.473668186967, Press = -0.252627027146403 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 273.99816 -8196.5346 0 -8125.7359 -933.33689 23288.285 29000 285.65976 -8194.6848 0 -8120.8729 -141.21809 23280.758 Loop time of 7.128 on 1 procs for 1000 steps with 2000 atoms Performance: 12.121 ns/day, 1.980 hours/ns, 140.292 timesteps/s 73.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9771 | 6.9771 | 6.9771 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044806 | 0.044806 | 0.044806 | 0.0 | 0.63 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.096384 | 0.096384 | 0.096384 | 0.0 | 1.35 Other | | 0.009677 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218617 ave 218617 max 218617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218617 Ave neighs/atom = 109.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.511786755857, Press = -0.872177470986208 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 285.65976 -8194.6848 0 -8120.8729 -141.21809 23280.758 30000 270.41491 -8195.3567 0 -8125.4839 168.60283 23272.846 Loop time of 7.1422 on 1 procs for 1000 steps with 2000 atoms Performance: 12.097 ns/day, 1.984 hours/ns, 140.013 timesteps/s 72.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0057 | 7.0057 | 7.0057 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035875 | 0.035875 | 0.035875 | 0.0 | 0.50 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.09076 | 0.09076 | 0.09076 | 0.0 | 1.27 Other | | 0.009868 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218734 ave 218734 max 218734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218734 Ave neighs/atom = 109.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.592770711687, Press = -0.272340258753109 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 270.41491 -8195.3567 0 -8125.4839 168.60283 23272.846 31000 274.38806 -8192.8532 0 -8121.9538 -453.32661 23283.402 Loop time of 6.4061 on 1 procs for 1000 steps with 2000 atoms Performance: 13.487 ns/day, 1.779 hours/ns, 156.101 timesteps/s 81.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2967 | 6.2967 | 6.2967 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020451 | 0.020451 | 0.020451 | 0.0 | 0.32 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.07914 | 0.07914 | 0.07914 | 0.0 | 1.24 Other | | 0.009827 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218988 ave 218988 max 218988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218988 Ave neighs/atom = 109.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.614385201631, Press = -0.872132957537494 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 274.38806 -8192.8532 0 -8121.9538 -453.32661 23283.402 32000 271.12964 -8194.0113 0 -8123.9539 -461.97338 23282.516 Loop time of 7.2707 on 1 procs for 1000 steps with 2000 atoms Performance: 11.883 ns/day, 2.020 hours/ns, 137.538 timesteps/s 72.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1386 | 7.1386 | 7.1386 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048492 | 0.048492 | 0.048492 | 0.0 | 0.67 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.064318 | 0.064318 | 0.064318 | 0.0 | 0.88 Other | | 0.01928 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218888 ave 218888 max 218888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218888 Ave neighs/atom = 109.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.610848783896, Press = -0.7037593207574 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 271.12964 -8194.0113 0 -8123.9539 -461.97338 23282.516 33000 276.40183 -8196.0334 0 -8124.6136 1379.5185 23256.769 Loop time of 6.9455 on 1 procs for 1000 steps with 2000 atoms Performance: 12.440 ns/day, 1.929 hours/ns, 143.978 timesteps/s 78.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8196 | 6.8196 | 6.8196 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026005 | 0.026005 | 0.026005 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.089399 | 0.089399 | 0.089399 | 0.0 | 1.29 Other | | 0.01045 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218818 ave 218818 max 218818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218818 Ave neighs/atom = 109.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.609397287105, Press = -0.686452040770813 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 276.40183 -8196.0334 0 -8124.6136 1379.5185 23256.769 34000 275.1859 -8198.1022 0 -8126.9966 -917.89873 23289.314 Loop time of 7.0023 on 1 procs for 1000 steps with 2000 atoms Performance: 12.339 ns/day, 1.945 hours/ns, 142.810 timesteps/s 77.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8644 | 6.8644 | 6.8644 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021427 | 0.021427 | 0.021427 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.09258 | 0.09258 | 0.09258 | 0.0 | 1.32 Other | | 0.02386 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219098 ave 219098 max 219098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219098 Ave neighs/atom = 109.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.5707639056, Press = 1.34054303994594 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 275.1859 -8198.1022 0 -8126.9966 -917.89873 23289.314 35000 278.48271 -8194.7297 0 -8122.7723 -3744.0652 23329.947 Loop time of 6.22132 on 1 procs for 1000 steps with 2000 atoms Performance: 13.888 ns/day, 1.728 hours/ns, 160.737 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 | 6.1151 | 6.1151 | 6.1151 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028466 | 0.028466 | 0.028466 | 0.0 | 0.46 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.067371 | 0.067371 | 0.067371 | 0.0 | 1.08 Other | | 0.01036 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218595 ave 218595 max 218595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218595 Ave neighs/atom = 109.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.497545242934, Press = -1.98794529325445 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 278.48271 -8194.7297 0 -8122.7723 -3744.0652 23329.947 36000 270.30703 -8196.3613 0 -8126.5164 102.52988 23273.258 Loop time of 6.12693 on 1 procs for 1000 steps with 2000 atoms Performance: 14.102 ns/day, 1.702 hours/ns, 163.214 timesteps/s 89.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0286 | 6.0286 | 6.0286 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021618 | 0.021618 | 0.021618 | 0.0 | 0.35 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.066476 | 0.066476 | 0.066476 | 0.0 | 1.08 Other | | 0.01025 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218551 ave 218551 max 218551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218551 Ave neighs/atom = 109.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.502086724101, Press = -2.46639006488008 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 270.30703 -8196.3613 0 -8126.5164 102.52988 23273.258 37000 281.29505 -8195.7673 0 -8123.0832 2047.5247 23250.586 Loop time of 6.42905 on 1 procs for 1000 steps with 2000 atoms Performance: 13.439 ns/day, 1.786 hours/ns, 155.544 timesteps/s 83.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3157 | 6.3157 | 6.3157 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037162 | 0.037162 | 0.037162 | 0.0 | 0.58 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.065896 | 0.065896 | 0.065896 | 0.0 | 1.02 Other | | 0.01023 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218875 ave 218875 max 218875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218875 Ave neighs/atom = 109.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415197179928, Press = 0.0562301765791308 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 281.29505 -8195.7673 0 -8123.0832 2047.5247 23250.586 38000 272.48492 -8195.2792 0 -8124.8715 -521.28934 23283.477 Loop time of 6.70894 on 1 procs for 1000 steps with 2000 atoms Performance: 12.878 ns/day, 1.864 hours/ns, 149.055 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 | 6.5664 | 6.5664 | 6.5664 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02135 | 0.02135 | 0.02135 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.095583 | 0.095583 | 0.095583 | 0.0 | 1.42 Other | | 0.02554 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219023 ave 219023 max 219023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219023 Ave neighs/atom = 109.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.412595346583, Press = 1.44227286768017 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 272.48492 -8195.2792 0 -8124.8715 -521.28934 23283.477 39000 270.82078 -8192.1105 0 -8122.1329 -2624.52 23312.706 Loop time of 5.53305 on 1 procs for 1000 steps with 2000 atoms Performance: 15.615 ns/day, 1.537 hours/ns, 180.732 timesteps/s 91.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4425 | 5.4425 | 5.4425 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020013 | 0.020013 | 0.020013 | 0.0 | 0.36 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.061034 | 0.061034 | 0.061034 | 0.0 | 1.10 Other | | 0.009458 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218637 ave 218637 max 218637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218637 Ave neighs/atom = 109.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.461655043049, Press = -0.181196207641754 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 270.82078 -8192.1105 0 -8122.1329 -2624.52 23312.706 40000 274.57784 -8195.9107 0 -8124.9623 447.09946 23271.615 Loop time of 6.33075 on 1 procs for 1000 steps with 2000 atoms Performance: 13.648 ns/day, 1.759 hours/ns, 157.959 timesteps/s 80.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2274 | 6.2274 | 6.2274 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020041 | 0.020041 | 0.020041 | 0.0 | 0.32 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.073753 | 0.073753 | 0.073753 | 0.0 | 1.16 Other | | 0.009577 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218814 ave 218814 max 218814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218814 Ave neighs/atom = 109.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432528821832, Press = -1.72698178909597 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 274.57784 -8195.9107 0 -8124.9623 447.09946 23271.615 41000 269.56413 -8192.5518 0 -8122.8988 500.00336 23265.795 Loop time of 6.57743 on 1 procs for 1000 steps with 2000 atoms Performance: 13.136 ns/day, 1.827 hours/ns, 152.035 timesteps/s 79.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4529 | 6.4529 | 6.4529 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020444 | 0.020444 | 0.020444 | 0.0 | 0.31 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.094404 | 0.094404 | 0.094404 | 0.0 | 1.44 Other | | 0.009708 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218780 ave 218780 max 218780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218780 Ave neighs/atom = 109.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.339384300797, Press = 0.729204725520673 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 269.56413 -8192.5518 0 -8122.8988 500.00336 23265.795 42000 276.83903 -8196.2635 0 -8124.7308 -1012.9012 23289.545 Loop time of 6.80159 on 1 procs for 1000 steps with 2000 atoms Performance: 12.703 ns/day, 1.889 hours/ns, 147.025 timesteps/s 75.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.71 | 6.71 | 6.71 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019792 | 0.019792 | 0.019792 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.062193 | 0.062193 | 0.062193 | 0.0 | 0.91 Other | | 0.009631 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218998 ave 218998 max 218998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218998 Ave neighs/atom = 109.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.330508936817, Press = 1.62447083859705 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 276.83903 -8196.2635 0 -8124.7308 -1012.9012 23289.545 43000 272.46714 -8193.878 0 -8123.4749 -4174.1602 23336.085 Loop time of 5.72123 on 1 procs for 1000 steps with 2000 atoms Performance: 15.102 ns/day, 1.589 hours/ns, 174.788 timesteps/s 85.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6274 | 5.6274 | 5.6274 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019006 | 0.019006 | 0.019006 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.065446 | 0.065446 | 0.065446 | 0.0 | 1.14 Other | | 0.009371 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218846 ave 218846 max 218846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218846 Ave neighs/atom = 109.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.311987921496, Press = -1.17520227650805 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 272.46714 -8193.878 0 -8123.4749 -4174.1602 23336.085 44000 280.34347 -8194.3552 0 -8121.917 266.15767 23271.122 Loop time of 7.23855 on 1 procs for 1000 steps with 2000 atoms Performance: 11.936 ns/day, 2.011 hours/ns, 138.149 timesteps/s 74.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0941 | 7.0941 | 7.0941 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037798 | 0.037798 | 0.037798 | 0.0 | 0.52 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.096719 | 0.096719 | 0.096719 | 0.0 | 1.34 Other | | 0.00994 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218521 ave 218521 max 218521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218521 Ave neighs/atom = 109.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.323349497109, Press = -1.40641454416474 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 280.34347 -8194.3552 0 -8121.917 266.15767 23271.122 45000 267.57532 -8194.8007 0 -8125.6617 1948.6171 23246.263 Loop time of 7.02166 on 1 procs for 1000 steps with 2000 atoms Performance: 12.305 ns/day, 1.950 hours/ns, 142.417 timesteps/s 74.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9136 | 6.9136 | 6.9136 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020506 | 0.020506 | 0.020506 | 0.0 | 0.29 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.077823 | 0.077823 | 0.077823 | 0.0 | 1.11 Other | | 0.009667 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218776 ave 218776 max 218776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218776 Ave neighs/atom = 109.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.320450712471, Press = 0.751042208644839 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 267.57532 -8194.8007 0 -8125.6617 1948.6171 23246.263 46000 281.87516 -8194.8703 0 -8122.0363 -307.61733 23281.539 Loop time of 6.91888 on 1 procs for 1000 steps with 2000 atoms Performance: 12.488 ns/day, 1.922 hours/ns, 144.532 timesteps/s 75.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7985 | 6.7985 | 6.7985 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026793 | 0.026793 | 0.026793 | 0.0 | 0.39 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.067603 | 0.067603 | 0.067603 | 0.0 | 0.98 Other | | 0.02601 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219032 ave 219032 max 219032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219032 Ave neighs/atom = 109.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.367267791997, Press = 1.59359458086819 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 281.87516 -8194.8703 0 -8122.0363 -307.61733 23281.539 47000 273.68376 -8194.3844 0 -8123.6669 -2522.7906 23310.446 Loop time of 6.15085 on 1 procs for 1000 steps with 2000 atoms Performance: 14.047 ns/day, 1.709 hours/ns, 162.579 timesteps/s 81.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0339 | 6.0339 | 6.0339 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01956 | 0.01956 | 0.01956 | 0.0 | 0.32 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.087588 | 0.087588 | 0.087588 | 0.0 | 1.42 Other | | 0.009752 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218744 ave 218744 max 218744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218744 Ave neighs/atom = 109.372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.382579993662, Press = -0.365316606802863 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 273.68376 -8194.3844 0 -8123.6669 -2522.7906 23310.446 48000 273.66988 -8195.1746 0 -8124.4607 -134.3439 23275.782 Loop time of 6.35163 on 1 procs for 1000 steps with 2000 atoms Performance: 13.603 ns/day, 1.764 hours/ns, 157.440 timesteps/s 86.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2361 | 6.2361 | 6.2361 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021301 | 0.021301 | 0.021301 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.067765 | 0.067765 | 0.067765 | 0.0 | 1.07 Other | | 0.02648 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218751 ave 218751 max 218751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218751 Ave neighs/atom = 109.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.413711078218, Press = -0.792918399636994 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 273.66988 -8195.1746 0 -8124.4607 -134.3439 23275.782 49000 273.04837 -8197.612 0 -8127.0588 1135.7042 23259.604 Loop time of 7.59857 on 1 procs for 1000 steps with 2000 atoms Performance: 11.371 ns/day, 2.111 hours/ns, 131.604 timesteps/s 72.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4543 | 7.4543 | 7.4543 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038274 | 0.038274 | 0.038274 | 0.0 | 0.50 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.095776 | 0.095776 | 0.095776 | 0.0 | 1.26 Other | | 0.01025 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218849 ave 218849 max 218849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218849 Ave neighs/atom = 109.424 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.378031567628, Press = -0.015875872503132 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 273.04837 -8197.612 0 -8127.0588 1135.7042 23259.604 50000 268.23244 -8193.9431 0 -8124.6343 -490.5956 23278.9 Loop time of 6.10693 on 1 procs for 1000 steps with 2000 atoms Performance: 14.148 ns/day, 1.696 hours/ns, 163.748 timesteps/s 82.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair |6844 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019139 | 0.019139 | 0.019139 | 0.0 | 0.33 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.072123 | 0.072123 | 0.072123 | 0.0 | 1.25 Other | | 0.01004 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219238 ave 219238 max 219238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219238 Ave neighs/atom = 109.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.32437730938, Press = 3.43369570904079 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 290.42669 -8187.3605 0 -8112.3168 3641.0615 23229.587 51000 293.80018 -8191.7685 0 -8115.8532 3147.4802 23237.776 Loop time of 7.29468 on 1 procs for 1000 steps with 2000 atoms Performance: 11.844 ns/day, 2.026 hours/ns, 137.086 timesteps/s 75.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1847 | 7.1847 | 7.1847 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021385 | 0.021385 | 0.021385 | 0.0 | 0.29 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.078292 | 0.078292 | 0.078292 | 0.0 | 1.07 Other | | 0.01024 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219341 ave 219341 max 219341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219341 Ave neighs/atom = 109.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.367102741272, Press = 3.51766974352567 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 293.80018 -8191.7685 0 -8115.8532 3147.4802 23237.776 52000 291.86313 -8187.2595 0 -8111.8446 343.76168 23274.851 Loop time of 6.47546 on 1 procs for 1000 steps with 2000 atoms Performance: 13.343 ns/day, 1.799 hours/ns, 154.429 timesteps/s 76.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.378 | 6.378 | 6.378 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01918 | 0.01918 | 0.01918 | 0.0 | 0.30 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.068734 | 0.068734 | 0.068734 | 0.0 | 1.06 Other | | 0.009515 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219096 ave 219096 max 219096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219096 Ave neighs/atom = 109.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.359614345196, Press = 3.39593877194812 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 291.86313 -8187.2595 0 -8111.8446 343.76168 23274.851 53000 300.51204 -8190.17 0 -8112.5204 239.89767 23279.011 Loop time of 6.33431 on 1 procs for 1000 steps with 2000 atoms Performance: 13.640 ns/day, 1.760 hours/ns, 157.870 timesteps/s 84.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2384 | 6.2384 | 6.2384 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021189 | 0.021189 | 0.021189 | 0.0 | 0.33 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.064489 | 0.064489 | 0.064489 | 0.0 | 1.02 Other | | 0.01023 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219082 ave 219082 max 219082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219082 Ave neighs/atom = 109.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.393543525865, Press = 3.11098722158562 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 300.51204 -8190.17 0 -8112.5204 239.89767 23279.011 54000 303.18403 -8190.425 0 -8112.085 325.75059 23278.207 Loop time of 4.89207 on 1 procs for 1000 steps with 2000 atoms Performance: 17.661 ns/day, 1.359 hours/ns, 204.412 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 | 4.8047 | 4.8047 | 4.8047 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019211 | 0.019211 | 0.019211 | 0.0 | 0.39 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.058244 | 0.058244 | 0.058244 | 0.0 | 1.19 Other | | 0.009916 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218980 ave 218980 max 218980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218980 Ave neighs/atom = 109.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.409653986697, Press = 3.51238490305196 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 303.18403 -8190.425 0 -8112.085 325.75059 23278.207 55000 283.67069 -8189.1099 0 -8115.8119 -884.50386 23293.164 Loop time of 4.85824 on 1 procs for 1000 steps with 2000 atoms Performance: 17.784 ns/day, 1.350 hours/ns, 205.836 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 | 4.7719 | 4.7719 | 4.7719 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018728 | 0.018728 | 0.018728 | 0.0 | 0.39 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.058155 | 0.058155 | 0.058155 | 0.0 | 1.20 Other | | 0.009434 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218852 ave 218852 max 218852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218852 Ave neighs/atom = 109.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.391555313139, Press = 4.43486343992882 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 283.67069 -8189.1099 0 -8115.8119 -884.50386 23293.164 56000 295.16074 -8188.4165 0 -8112.1496 -2298.3757 23314.387 Loop time of 5.05971 on 1 procs for 1000 steps with 2000 atoms Performance: 17.076 ns/day, 1.405 hours/ns, 197.640 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 | 4.9694 | 4.9694 | 4.9694 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019461 | 0.019461 | 0.019461 | 0.0 | 0.38 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.061053 | 0.061053 | 0.061053 | 0.0 | 1.21 Other | | 0.009803 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218868 ave 218868 max 218868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218868 Ave neighs/atom = 109.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.371130105819, Press = 4.23672826278245 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 295.16074 -8188.4165 0 -8112.1496 -2298.3757 23314.387 57000 296.40869 -8191.5224 0 -8114.933 -721.26796 23291.757 Loop time of 4.94629 on 1 procs for 1000 steps with 2000 atoms Performance: 17.468 ns/day, 1.374 hours/ns, 202.172 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 | 4.8586 | 4.8586 | 4.8586 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019249 | 0.019249 | 0.019249 | 0.0 | 0.39 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.058917 | 0.058917 | 0.058917 | 0.0 | 1.19 Other | | 0.009492 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218731 ave 218731 max 218731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218731 Ave neighs/atom = 109.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.37072579914, Press = 2.83726587779787 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 296.40869 -8191.5224 0 -8114.933 -721.26796 23291.757 58000 293.27545 -8187.8179 0 -8112.0381 -1283.9668 23298.931 Loop time of 4.88838 on 1 procs for 1000 steps with 2000 atoms Performance: 17.675 ns/day, 1.358 hours/ns, 204.567 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 | 4.8007 | 4.8007 | 4.8007 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019119 | 0.019119 | 0.019119 | 0.0 | 0.39 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.058802 | 0.058802 | 0.058802 | 0.0 | 1.20 Other | | 0.00973 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218863 ave 218863 max 218863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218863 Ave neighs/atom = 109.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.372538187313, Press = 2.86667264660453 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 293.27545 -8187.8179 0 -8112.0381 -1283.9668 23298.931 59000 292.78675 -8188.8498 0 -8113.1963 -2232.1566 23312.379 Loop time of 4.89408 on 1 procs for 1000 steps with 2000 atoms Performance: 17.654 ns/day, 1.359 hours/ns, 204.328 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 | 4.8073 | 4.8073 | 4.8073 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018868 | 0.018868 | 0.018868 | 0.0 | 0.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.058535 | 0.058535 | 0.058535 | 0.0 | 1.20 Other | | 0.009401 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218967 ave 218967 max 218967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218967 Ave neighs/atom = 109.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.344667952686, Press = 2.79897775598489 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 292.78675 -8188.8498 0 -8113.1963 -2232.1566 23312.379 60000 301.28486 -8190.0473 0 -8112.198 -3229.4999 23329.203 Loop time of 5.00046 on 1 procs for 1000 steps with 2000 atoms Performance: 17.278 ns/day, 1.389 hours/ns, 199.981 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 | 4.9116 | 4.9116 | 4.9116 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019232 | 0.019232 | 0.019232 | 0.0 | 0.38 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.059855 | 0.059855 | 0.059855 | 0.0 | 1.20 Other | | 0.009731 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218795 ave 218795 max 218795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218795 Ave neighs/atom = 109.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.315449991917, Press = 2.47518028948272 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 301.28486 -8190.0473 0 -8112.198 -3229.4999 23329.203 61000 292.56936 -8191.2012 0 -8115.6039 -3959.4964 23335.054 Loop time of 4.88132 on 1 procs for 1000 steps with 2000 atoms Performance: 17.700 ns/day, 1.356 hours/ns, 204.863 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 | 4.7946 | 4.7946 | 4.7946 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019025 | 0.019025 | 0.019025 | 0.0 | 0.39 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.058112 | 0.058112 | 0.058112 | 0.0 | 1.19 Other | | 0.009573 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218619 ave 218619 max 218619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218619 Ave neighs/atom = 109.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.301449159323, Press = 2.02243160286112 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 292.56936 -8191.2012 0 -8115.6039 -3959.4964 23335.054 62000 293.22977 -8189.3306 0 -8113.5627 -1586.3848 23299.307 Loop time of 4.95878 on 1 procs for 1000 steps with 2000 atoms Performance: 17.424 ns/day, 1.377 hours/ns, 201.663 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 | 4.8708 | 4.8708 | 4.8708 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019125 | 0.019125 | 0.019125 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059221 | 0.059221 | 0.059221 | 0.0 | 1.19 Other | | 0.00963 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218535 ave 218535 max 218535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218535 Ave neighs/atom = 109.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.300434346583, Press = 1.83157171358455 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 293.22977 -8189.3306 0 -8113.5627 -1586.3848 23299.307 63000 290.81667 -8191.9583 0 -8116.8139 -758.60291 23289.877 Loop time of 4.95479 on 1 procs for 1000 steps with 2000 atoms Performance: 17.438 ns/day, 1.376 hours/ns, 201.825 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 | 4.8668 | 4.8668 | 4.8668 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019214 | 0.019214 | 0.019214 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.059052 | 0.059052 | 0.059052 | 0.0 | 1.19 Other | | 0.009671 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218774 ave 218774 max 218774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218774 Ave neighs/atom = 109.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.272999733951, Press = 2.14680137497157 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 290.81667 -8191.9583 0 -8116.8139 -758.60291 23289.877 64000 294.93702 -8189.3713 0 -8113.1623 -978.04244 23296.404 Loop time of 4.90344 on 1 procs for 1000 steps with 2000 atoms Performance: 17.620 ns/day, 1.362 hours/ns, 203.938 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 | 4.8164 | 4.8164 | 4.8164 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019022 | 0.019022 | 0.019022 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058575 | 0.058575 | 0.058575 | 0.0 | 1.19 Other | | 0.009478 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218901 ave 218901 max 218901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218901 Ave neighs/atom = 109.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.243158232262, Press = 1.79148166944119 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 294.93702 -8189.3713 0 -8113.1623 -978.04244 23296.404 65000 289.97756 -8190.2507 0 -8115.3231 -2013.1538 23307.795 Loop time of 4.98222 on 1 procs for 1000 steps with 2000 atoms Performance: 17.342 ns/day, 1.384 hours/ns, 200.714 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 | 4.893 | 4.893 | 4.893 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019264 | 0.019264 | 0.019264 | 0.0 | 0.39 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.059998 | 0.059998 | 0.059998 | 0.0 | 1.20 Other | | 0.009923 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218984 ave 218984 max 218984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218984 Ave neighs/atom = 109.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.206005456916, Press = 0.794608892583944 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 289.97756 -8190.2507 0 -8115.3231 -2013.1538 23307.795 66000 295.29841 -8189.0143 0 -8112.7119 -1467.878 23304.757 Loop time of 5.00724 on 1 procs for 1000 steps with 2000 atoms Performance: 17.255 ns/day, 1.391 hours/ns, 199.711 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 | 4.9182 | 4.9182 | 4.9182 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01929 | 0.01929 | 0.01929 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.059999 | 0.059999 | 0.059999 | 0.0 | 1.20 Other | | 0.009704 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218797 ave 218797 max 218797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218797 Ave neighs/atom = 109.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.228989735593, Press = 0.595258785993439 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 295.29841 -8189.0143 0 -8112.7119 -1467.878 23304.757 67000 291.84748 -8188.3501 0 -8112.9394 -1074.7783 23297.798 Loop time of 4.9528 on 1 procs for 1000 steps with 2000 atoms Performance: 17.445 ns/day, 1.376 hours/ns, 201.906 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 | 4.8644 | 4.8644 | 4.8644 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019285 | 0.019285 | 0.019285 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.05933 | 0.05933 | 0.05933 | 0.0 | 1.20 Other | | 0.00974 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218891 ave 218891 max 218891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218891 Ave neighs/atom = 109.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.230048485858, Press = 0.710840344183997 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 291.84748 -8188.3501 0 -8112.9394 -1074.7783 23297.798 68000 294.28621 -8187.7888 0 -8111.7479 -1249.8471 23298.578 Loop time of 4.97861 on 1 procs for 1000 steps with 2000 atoms Performance: 17.354 ns/day, 1.383 hours/ns, 200.859 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 | 4.89 | 4.89 | 4.89 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019253 | 0.019253 | 0.019253 | 0.0 | 0.39 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.059671 | 0.059671 | 0.059671 | 0.0 | 1.20 Other | | 0.009678 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218919 ave 218919 max 218919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218919 Ave neighs/atom = 109.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.235883817313, Press = 1.01866205983429 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 294.28621 -8187.7888 0 -8111.7479 -1249.8471 23298.578 69000 289.20928 -8190.3369 0 -8115.6079 -309.07431 23290.008 Loop time of 4.95362 on 1 procs for 1000 steps with 2000 atoms Performance: 17.442 ns/day, 1.376 hours/ns, 201.873 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 | 4.8659 | 4.8659 | 4.8659 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019085 | 0.019085 | 0.019085 | 0.0 | 0.39 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.059215 | 0.059215 | 0.059215 | 0.0 | 1.20 Other | | 0.009445 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218925 ave 218925 max 218925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218925 Ave neighs/atom = 109.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.273639413072, Press = 1.26926500248321 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 289.20928 -8190.3369 0 -8115.6079 -309.07431 23290.008 70000 288.0726 -8190.4484 0 -8116.013 560.81024 23275.348 Loop time of 4.94873 on 1 procs for 1000 steps with 2000 atoms Performance: 17.459 ns/day, 1.375 hours/ns, 202.072 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 | 4.8608 | 4.8608 | 4.8608 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019192 | 0.019192 | 0.019192 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059427 | 0.059427 | 0.059427 | 0.0 | 1.20 Other | | 0.009313 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219011 ave 219011 max 219011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219011 Ave neighs/atom = 109.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.277955615344, Press = 1.47375340897447 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 288.0726 -8190.4484 0 -8116.013 560.81024 23275.348 71000 284.44089 -8187.6643 0 -8114.1674 -234.36728 23284.914 Loop time of 4.95922 on 1 procs for 1000 steps with 2000 atoms Performance: 17.422 ns/day, 1.378 hours/ns, 201.645 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 | 4.8706 | 4.8706 | 4.8706 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019351 | 0.019351 | 0.019351 | 0.0 | 0.39 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.059645 | 0.059645 | 0.059645 | 0.0 | 1.20 Other | | 0.009579 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218888 ave 218888 max 218888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218888 Ave neighs/atom = 109.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.234806495133, Press = 1.83876931081006 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 284.44089 -8187.6643 0 -8114.1674 -234.36728 23284.914 72000 290.7527 -8190.4858 0 -8115.3579 617.5991 23273.174 Loop time of 4.9312 on 1 procs for 1000 steps with 2000 atoms Performance: 17.521 ns/day, 1.370 hours/ns, 202.790 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 | 4.8443 | 4.8443 | 4.8443 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019103 | 0.019103 | 0.019103 | 0.0 | 0.39 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.058367 | 0.058367 | 0.058367 | 0.0 | 1.18 Other | | 0.009393 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218983 ave 218983 max 218983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218983 Ave neighs/atom = 109.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.229957902858, Press = 1.71550768619472 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 290.7527 -8190.4858 0 -8115.3579 617.5991 23273.174 73000 289.3097 -8189.7867 0 -8115.0317 659.79336 23274.707 Loop time of 5.01108 on 1 procs for 1000 steps with 2000 atoms Performance: 17.242 ns/day, 1.392 hours/ns, 199.558 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 | 4.9218 | 4.9218 | 4.9218 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019741 | 0.019741 | 0.019741 | 0.0 | 0.39 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.059916 | 0.059916 | 0.059916 | 0.0 | 1.20 Other | | 0.009611 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218987 ave 218987 max 218987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218987 Ave neighs/atom = 109.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.17758282175, Press = 1.66559240492144 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 289.3097 -8189.7867 0 -8115.0317 659.79336 23274.707 74000 281.58107 -8187.2364 0 -8114.4784 -50.410571 23282.934 Loop time of 6.01758 on 1 procs for 1000 steps with 2000 atoms Performance: 14.358 ns/day, 1.672 hours/ns, 166.180 timesteps/s 92.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9165 | 5.9165 | 5.9165 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022091 | 0.022091 | 0.022091 | 0.0 | 0.37 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.068695 | 0.068695 | 0.068695 | 0.0 | 1.14 Other | | 0.01024 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218979 ave 218979 max 218979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218979 Ave neighs/atom = 109.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.171134748639, Press = 1.69889927211751 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 281.58107 -8187.2364 0 -8114.4784 -50.410571 23282.934 75000 290.5096 -8189.0561 0 -8113.991 -382.13101 23286.185 Loop time of 5.83947 on 1 procs for 1000 steps with 2000 atoms Performance: 14.796 ns/day, 1.622 hours/ns, 171.248 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 | 5.7347 | 5.7347 | 5.7347 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022555 | 0.022555 | 0.022555 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.071814 | 0.071814 | 0.071814 | 0.0 | 1.23 Other | | 0.01037 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218964 ave 218964 max 218964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218964 Ave neighs/atom = 109.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.131364870581, Press = 1.50022318220868 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 290.5096 -8189.0561 0 -8113.991 -382.13101 23286.185 76000 292.29799 -8188.2611 0 -8112.734 262.23103 23281.357 Loop time of 5.89556 on 1 procs for 1000 steps with 2000 atoms Performance: 14.655 ns/day, 1.638 hours/ns, 169.619 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 | 5.7901 | 5.7901 | 5.7901 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02276 | 0.02276 | 0.02276 | 0.0 | 0.39 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.072107 | 0.072107 | 0.072107 | 0.0 | 1.22 Other | | 0.01053 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219067 ave 219067 max 219067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219067 Ave neighs/atom = 109.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.112836075474, Press = 1.53033893909055 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 292.29799 -8188.2611 0 -8112.734 262.23103 23281.357 77000 293.1722 -8192.302 0 -8116.5489 852.69089 23270.604 Loop time of 5.86075 on 1 procs for 1000 steps with 2000 atoms Performance: 14.742 ns/day, 1.628 hours/ns, 170.627 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 | 5.7552 | 5.7552 | 5.7552 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022635 | 0.022635 | 0.022635 | 0.0 | 0.39 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.072328 | 0.072328 | 0.072328 | 0.0 | 1.23 Other | | 0.0106 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218938 ave 218938 max 218938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218938 Ave neighs/atom = 109.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.079886495782, Press = 1.31247147110414 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 293.1722 -8192.302 0 -8116.5489 852.69089 23270.604 78000 290.36858 -8190.7074 0 -8115.6788 984.30338 23266.258 Loop time of 5.8548 on 1 procs for 1000 steps with 2000 atoms Performance: 14.757 ns/day, 1.626 hours/ns, 170.800 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 | 5.7498 | 5.7498 | 5.7498 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022696 | 0.022696 | 0.022696 | 0.0 | 0.39 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.071987 | 0.071987 | 0.071987 | 0.0 | 1.23 Other | | 0.01029 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218987 ave 218987 max 218987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218987 Ave neighs/atom = 109.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.076059581577, Press = 0.771317369000857 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 290.36858 -8190.7074 0 -8115.6788 984.30338 23266.258 79000 304.55625 -8189.3027 0 -8110.6081 1174.0057 23265.133 Loop time of 5.84739 on 1 procs for 1000 steps with 2000 atoms Performance: 14.776 ns/day, 1.624 hours/ns, 171.017 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 | 5.7416 | 5.7416 | 5.7416 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023073 | 0.023073 | 0.023073 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.072222 | 0.072222 | 0.072222 | 0.0 | 1.24 Other | | 0.01047 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219034 ave 219034 max 219034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219034 Ave neighs/atom = 109.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.098448361587, Press = 0.822578080272432 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 304.55625 -8189.3027 0 -8110.6081 1174.0057 23265.133 80000 292.6841 -8189.4912 0 -8113.8643 975.51781 23269.191 Loop time of 5.89836 on 1 procs for 1000 steps with 2000 atoms Performance: 14.648 ns/day, 1.638 hours/ns, 169.539 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 | 5.7924 | 5.7924 | 5.7924 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022735 | 0.022735 | 0.022735 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.072781 | 0.072781 | 0.072781 | 0.0 | 1.23 Other | | 0.01042 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218912 ave 218912 max 218912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218912 Ave neighs/atom = 109.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.109891524696, Press = 0.860546899958995 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 292.6841 -8189.4912 0 -8113.8643 975.51781 23269.191 81000 286.71072 -8189.1781 0 -8115.0947 2323.2877 23250.285 Loop time of 5.86673 on 1 procs for 1000 steps with 2000 atoms Performance: 14.727 ns/day, 1.630 hours/ns, 170.453 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 | 5.7615 | 5.7615 | 5.7615 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022905 | 0.022905 | 0.022905 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.071795 | 0.071795 | 0.071795 | 0.0 | 1.22 Other | | 0.01048 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219022 ave 219022 max 219022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219022 Ave neighs/atom = 109.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.14245738794, Press = 0.504924699615143 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 286.71072 -8189.1781 0 -8115.0947 2323.2877 23250.285 82000 297.05125 -8189.6861 0 -8112.9307 3179.4873 23238.279 Loop time of 5.84134 on 1 procs for 1000 steps with 2000 atoms Performance: 14.791 ns/day, 1.623 hours/ns, 171.194 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 | 5.7367 | 5.7367 | 5.7367 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022501 | 0.022501 | 0.022501 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.071466 | 0.071466 | 0.071466 | 0.0 | 1.22 Other | | 0.01062 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219078 ave 219078 max 219078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219078 Ave neighs/atom = 109.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.133544641255, Press = 0.832818689049945 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 297.05125 -8189.6861 0 -8112.9307 3179.4873 23238.279 83000 288.73488 -8192.1425 0 -8117.536 545.95157 23272.71 Loop time of 5.78511 on 1 procs for 1000 steps with 2000 atoms Performance: 14.935 ns/day, 1.607 hours/ns, 172.858 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 | 5.6817 | 5.6817 | 5.6817 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022263 | 0.022263 | 0.022263 | 0.0 | 0.38 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.070877 | 0.070877 | 0.070877 | 0.0 | 1.23 Other | | 0.01029 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219210 ave 219210 max 219210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219210 Ave neighs/atom = 109.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.119592921901, Press = 1.47616387406353 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 288.73488 -8192.1425 0 -8117.536 545.95157 23272.71 84000 295.52345 -8188.9847 0 -8112.6241 -215.48173 23284.7 Loop time of 5.94106 on 1 procs for 1000 steps with 2000 atoms Performance: 14.543 ns/day, 1.650 hours/ns, 168.320 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 | 5.8347 | 5.8347 | 5.8347 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023188 | 0.023188 | 0.023188 | 0.0 | 0.39 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.072725 | 0.072725 | 0.072725 | 0.0 | 1.22 Other | | 0.01047 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219079 ave 219079 max 219079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219079 Ave neighs/atom = 109.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.093805392025, Press = 1.74193568414312 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 295.52345 -8188.9847 0 -8112.6241 -215.48173 23284.7 85000 292.8056 -8189.703 0 -8114.0447 38.377423 23280.057 Loop time of 5.91145 on 1 procs for 1000 steps with 2000 atoms Performance: 14.616 ns/day, 1.642 hours/ns, 169.163 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 | 5.8052 | 5.8052 | 5.8052 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023042 | 0.023042 | 0.023042 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.072465 | 0.072465 | 0.072465 | 0.0 | 1.23 Other | | 0.01076 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218931 ave 218931 max 218931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218931 Ave neighs/atom = 109.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.12151469688, Press = 1.62957776179141 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 292.8056 -8189.703 0 -8114.0447 38.377423 23280.057 86000 297.47519 -8189.1515 0 -8112.2866 -1071.5628 23297.131 Loop time of 5.86937 on 1 procs for 1000 steps with 2000 atoms Performance: 14.720 ns/day, 1.630 hours/ns, 170.376 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 | 5.7641 | 5.7641 | 5.7641 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022603 | 0.022603 | 0.022603 | 0.0 | 0.39 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.072101 | 0.072101 | 0.072101 | 0.0 | 1.23 Other | | 0.01051 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218937 ave 218937 max 218937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218937 Ave neighs/atom = 109.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.137618875679, Press = 2.07631250435095 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 297.47519 -8189.1515 0 -8112.2866 -1071.5628 23297.131 87000 295.79127 -8191.046 0 -8114.6162 -1844.6511 23307.287 Loop time of 5.86438 on 1 procs for 1000 steps with 2000 atoms Performance: 14.733 ns/day, 1.629 hours/ns, 170.521 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 | 5.7591 | 5.7591 | 5.7591 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022966 | 0.022966 | 0.022966 | 0.0 | 0.39 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.071917 | 0.071917 | 0.071917 | 0.0 | 1.23 Other | | 0.0104 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218903 ave 218903 max 218903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218903 Ave neighs/atom = 109.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.172582993211, Press = 2.29069792423454 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 295.79127 -8191.046 0 -8114.6162 -1844.6511 23307.287 88000 307.33016 -8190.2783 0 -8110.867 -1138.9652 23298.735 Loop time of 5.86817 on 1 procs for 1000 steps with 2000 atoms Performance: 14.724 ns/day, 1.630 hours/ns, 170.411 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 | 5.7629 | 5.7629 | 5.7629 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02289 | 0.02289 | 0.02289 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.071862 | 0.071862 | 0.071862 | 0.0 | 1.22 Other | | 0.01052 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218758 ave 218758 max 218758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218758 Ave neighs/atom = 109.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.18838189711, Press = 1.8888233397776 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 307.33016 -8190.2783 0 -8110.867 -1138.9652 23298.735 89000 288.8879 -8190.4197 0 -8115.7737 -1082.6359 23292.489 Loop time of 5.86266 on 1 procs for 1000 steps with 2000 atoms Performance: 14.737 ns/day, 1.629 hours/ns, 170.571 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 | 5.7571 | 5.7571 | 5.7571 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022763 | 0.022763 | 0.022763 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.072335 | 0.072335 | 0.072335 | 0.0 | 1.23 Other | | 0.01046 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218772 ave 218772 max 218772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218772 Ave neighs/atom = 109.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.195095929635, Press = 1.94088154168627 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 288.8879 -8190.4197 0 -8115.7737 -1082.6359 23292.489 90000 297.92784 -8189.346 0 -8112.3641 -111.64055 23287.586 Loop time of 5.81707 on 1 procs for 1000 steps with 2000 atoms Performance: 14.853 ns/day, 1.616 hours/ns, 171.908 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 | 5.7126 | 5.7126 | 5.7126 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022687 | 0.022687 | 0.022687 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.071336 | 0.071336 | 0.071336 | 0.0 | 1.23 Other | | 0.01046 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218850 ave 218850 max 218850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218850 Ave neighs/atom = 109.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.177322258586, Press = 1.7866722062812 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 297.92784 -8189.346 0 -8112.3641 -111.64055 23287.586 91000 290.90544 -8193.0618 0 -8117.8944 -275.03701 23282.519 Loop time of 5.81608 on 1 procs for 1000 steps with 2000 atoms Performance: 14.855 ns/day, 1.616 hours/ns, 171.937 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 | 5.7125 | 5.7125 | 5.7125 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022346 | 0.022346 | 0.022346 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.070891 | 0.070891 | 0.070891 | 0.0 | 1.22 Other | | 0.01029 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218879 ave 218879 max 218879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218879 Ave neighs/atom = 109.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.161019319622, Press = 1.32801929766428 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 290.90544 -8193.0618 0 -8117.8944 -275.03701 23282.519 92000 293.09662 -8188.7886 0 -8113.055 529.21546 23274.698 Loop time of 5.86309 on 1 procs for 1000 steps with 2000 atoms Performance: 14.736 ns/day, 1.629 hours/ns, 170.559 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 | 5.7577 | 5.7577 | 5.7577 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022773 | 0.022773 | 0.022773 | 0.0 | 0.39 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.072247 | 0.072247 | 0.072247 | 0.0 | 1.23 Other | | 0.01036 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218821 ave 218821 max 218821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218821 Ave neighs/atom = 109.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.142330460576, Press = 1.16253248780458 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 293.09662 -8188.7886 0 -8113.055 529.21546 23274.698 93000 287.88147 -8188.1847 0 -8113.7987 1677.965 23256.918 Loop time of 5.80428 on 1 procs for 1000 steps with 2000 atoms Performance: 14.886 ns/day, 1.612 hours/ns, 172.287 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 | 5.6999 | 5.6999 | 5.6999 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022567 | 0.022567 | 0.022567 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.071195 | 0.071195 | 0.071195 | 0.0 | 1.23 Other | | 0.01063 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219057 ave 219057 max 219057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219057 Ave neighs/atom = 109.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.133132217474, Press = 1.25300631629374 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 287.88147 -8188.1847 0 -8113.7987 1677.965 23256.918 94000 291.20707 -8190.2499 0 -8115.0046 3819.7057 23228.376 Loop time of 5.78685 on 1 procs for 1000 steps with 2000 atoms Performance: 14.930 ns/day, 1.607 hours/ns, 172.806 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 | 5.6827 | 5.6827 | 5.6827 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022354 | 0.022354 | 0.022354 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.071047 | 0.071047 | 0.071047 | 0.0 | 1.23 Other | | 0.01072 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219099 ave 219099 max 219099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219099 Ave neighs/atom = 109.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.132651228954, Press = 1.57084482874641 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 291.20707 -8190.2499 0 -8115.0046 3819.7057 23228.376 95000 297.81271 -8187.2963 0 -8110.3442 2894.8889 23240.358 Loop time of 5.79442 on 1 procs for 1000 steps with 2000 atoms Performance: 14.911 ns/day, 1.610 hours/ns, 172.580 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 | 5.6896 | 5.6896 | 5.6896 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022831 | 0.022831 | 0.022831 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.07118 | 0.07118 | 0.07118 | 0.0 | 1.23 Other | | 0.01082 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219346 ave 219346 max 219346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219346 Ave neighs/atom = 109.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.143436471386, Press = 1.68613982803556 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 297.81271 -8187.2963 0 -8110.3442 2894.8889 23240.358 96000 284.23676 -8188.3118 0 -8114.8676 1944.5579 23252.255 Loop time of 5.87924 on 1 procs for 1000 steps with 2000 atoms Performance: 14.696 ns/day, 1.633 hours/ns, 170.090 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 | 5.7743 | 5.7743 | 5.7743 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02247 | 0.02247 | 0.02247 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.071909 | 0.071909 | 0.071909 | 0.0 | 1.22 Other | | 0.01056 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219273 ave 219273 max 219273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219273 Ave neighs/atom = 109.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.170202739166, Press = 1.5179256298384 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 284.23676 -8188.3118 0 -8114.8676 1944.5579 23252.255 97000 300.70663 -8189.324 0 -8111.6241 1431.1549 23263.519 Loop time of 5.8724 on 1 procs for 1000 steps with 2000 atoms Performance: 14.713 ns/day, 1.631 hours/ns, 170.288 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 | 5.7675 | 5.7675 | 5.7675 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022751 | 0.022751 | 0.022751 | 0.0 | 0.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.071579 | 0.071579 | 0.071579 | 0.0 | 1.22 Other | | 0.01056 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219241 ave 219241 max 219241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219241 Ave neighs/atom = 109.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.188488367931, Press = 1.64086197255311 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 300.70663 -8189.324 0 -8111.6241 1431.1549 23263.519 98000 294.52013 -8191.8534 0 -8115.7521 415.85271 23273.908 Loop time of 5.86579 on 1 procs for 1000 steps with 2000 atoms Performance: 14.729 ns/day, 1.629 hours/ns, 170.480 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 | 5.7608 | 5.7608 | 5.7608 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02256 | 0.02256 | 0.02256 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.072012 | 0.072012 | 0.072012 | 0.0 | 1.23 Other | | 0.01042 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218979 ave 218979 max 218979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218979 Ave neighs/atom = 109.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.206001582513, Press = 1.61191652009155 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 294.52013 -8191.8534 0 -8115.7521 415.85271 23273.908 99000 292.5929 -8189.3963 0 -8113.7929 -502.49431 23287.477 Loop time of 5.89123 on 1 procs for 1000 steps with 2000 atoms Performance: 14.666 ns/day, 1.636 hours/ns, 169.744 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 | 5.7854 | 5.7854 | 5.7854 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02291 | 0.02291 | 0.02291 | 0.0 | 0.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.072474 | 0.072474 | 0.072474 | 0.0 | 1.23 Other | | 0.01039 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218868 ave 218868 max 218868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218868 Ave neighs/atom = 109.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.205281805924, Press = 1.36778476963592 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 292.5929 -8189.3963 0 -8113.7929 -502.49431 23287.477 100000 295.61368 -8190.3235 0 -8113.9396 510.23466 23275.068 Loop time of 5.89618 on 1 procs for 1000 steps with 2000 atoms Performance: 14.654 ns/day, 1.638 hours/ns, 169.601 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 | 5.7904 | 5.7904 | 5.7904 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022963 | 0.022963 | 0.022963 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.072449 | 0.072449 | 0.072449 | 0.0 | 1.23 Other | | 0.01033 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219015 ave 219015 max 219015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219015 Ave neighs/atom = 109.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.211043554447, Press = 1.35425351348696 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 295.61368 -8190.3235 0 -8113.9396 510.23466 23275.068 101000 280.59736 -8189.1881 0 -8116.6843 749.46922 23269.997 Loop time of 5.82309 on 1 procs for 1000 steps with 2000 atoms Performance: 14.837 ns/day, 1.618 hours/ns, 171.730 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 | 5.7186 | 5.7186 | 5.7186 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022752 | 0.022752 | 0.022752 | 0.0 | 0.39 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.07151 | 0.07151 | 0.07151 | 0.0 | 1.23 Other | | 0.01025 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219083 ave 219083 max 219083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219083 Ave neighs/atom = 109.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.215092668758, Press = 1.27001564459912 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 280.59736 -8189.1881 0 -8116.6843 749.46922 23269.997 102000 296.42221 -8188.6877 0 -8112.0948 835.44863 23270.415 Loop time of 5.84014 on 1 procs for 1000 steps with 2000 atoms Performance: 14.794 ns/day, 1.622 hours/ns, 171.229 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 | 5.7354 | 5.7354 | 5.7354 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022943 | 0.022943 | 0.022943 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.071447 | 0.071447 | 0.071447 | 0.0 | 1.22 Other | | 0.01038 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218913 ave 218913 max 218913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218913 Ave neighs/atom = 109.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.20905204753, Press = 1.30605999486264 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 296.42221 -8188.6877 0 -8112.0948 835.44863 23270.415 103000 285.4656 -8189.5953 0 -8115.8335 1824.9345 23253.331 Loop time of 5.85311 on 1 procs for 1000 steps with 2000 atoms Performance: 14.761 ns/day, 1.626 hours/ns, 170.849 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 | 5.7475 | 5.7475 | 5.7475 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022598 | 0.022598 | 0.022598 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.072594 | 0.072594 | 0.072594 | 0.0 | 1.24 Other | | 0.01038 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218987 ave 218987 max 218987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218987 Ave neighs/atom = 109.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.215062348791, Press = 1.29893544942956 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 285.4656 -8189.5953 0 -8115.8335 1824.9345 23253.331 104000 295.66319 -8189.6507 0 -8113.254 2656.3666 23242.894 Loop time of 5.88886 on 1 procs for 1000 steps with 2000 atoms Performance: 14.672 ns/day, 1.636 hours/ns, 169.812 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 | 5.7826 | 5.7826 | 5.7826 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022716 | 0.022716 | 0.022716 | 0.0 | 0.39 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.072839 | 0.072839 | 0.072839 | 0.0 | 1.24 Other | | 0.01068 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219114 ave 219114 max 219114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219114 Ave neighs/atom = 109.557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.23700389604, Press = 1.35897629349964 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 295.66319 -8189.6507 0 -8113.254 2656.3666 23242.894 105000 291.61028 -8189.1335 0 -8113.7841 2058.5322 23253.713 Loop time of 5.88487 on 1 procs for 1000 steps with 2000 atoms Performance: 14.682 ns/day, 1.635 hours/ns, 169.927 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7787 | 5.7787 | 5.7787 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022901 | 0.022901 | 0.022901 | 0.0 | 0.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.072367 | 0.072367 | 0.072367 | 0.0 | 1.23 Other | | 0.01088 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219183 ave 219183 max 219183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219183 Ave neighs/atom = 109.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.264422891146, Press = 1.50125287646689 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 291.61028 -8189.1335 0 -8113.7841 2058.5322 23253.713 106000 300.85856 -8189.203 0 -8111.4639 1193.2615 23267.471 Loop time of 5.78019 on 1 procs for 1000 steps with 2000 atoms Performance: 14.948 ns/day, 1.606 hours/ns, 173.005 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 | 5.6767 | 5.6767 | 5.6767 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022001 | 0.022001 | 0.022001 | 0.0 | 0.38 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.071149 | 0.071149 | 0.071149 | 0.0 | 1.23 Other | | 0.01032 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219100 ave 219100 max 219100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219100 Ave neighs/atom = 109.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.273658586108, Press = 1.63923977899381 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 300.85856 -8189.203 0 -8111.4639 1193.2615 23267.471 107000 291.38606 -8189.4276 0 -8114.136 1260.3223 23268.106 Loop time of 5.86308 on 1 procs for 1000 steps with 2000 atoms Performance: 14.736 ns/day, 1.629 hours/ns, 170.559 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 | 5.7579 | 5.7579 | 5.7579 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022606 | 0.022606 | 0.022606 | 0.0 | 0.39 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.072231 | 0.072231 | 0.072231 | 0.0 | 1.23 Other | | 0.01028 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219100 ave 219100 max 219100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219100 Ave neighs/atom = 109.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.286026167032, Press = 1.67853979168179 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 291.38606 -8189.4276 0 -8114.136 1260.3223 23268.106 108000 300.56724 -8190.2495 0 -8112.5857 1064.6385 23266.891 Loop time of 5.79971 on 1 procs for 1000 steps with 2000 atoms Performance: 14.897 ns/day, 1.611 hours/ns, 172.422 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 | 5.6958 | 5.6958 | 5.6958 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022514 | 0.022514 | 0.022514 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.071054 | 0.071054 | 0.071054 | 0.0 | 1.23 Other | | 0.01028 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218964 ave 218964 max 218964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218964 Ave neighs/atom = 109.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.280342697502, Press = 1.7652787111239 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 300.56724 -8190.2495 0 -8112.5857 1064.6385 23266.891 109000 296.96714 -8188.8323 0 -8112.0987 500.79114 23273.254 Loop time of 5.86211 on 1 procs for 1000 steps with 2000 atoms Performance: 14.739 ns/day, 1.628 hours/ns, 170.587 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 | 5.7564 | 5.7564 | 5.7564 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022801 | 0.022801 | 0.022801 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.072268 | 0.072268 | 0.072268 | 0.0 | 1.23 Other | | 0.01062 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219003 ave 219003 max 219003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219003 Ave neighs/atom = 109.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.278529276632, Press = 1.47810025665207 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 296.96714 -8188.8323 0 -8112.0987 500.79114 23273.254 110000 284.69024 -8190.0014 0 -8116.44 395.30575 23274.806 Loop time of 5.71617 on 1 procs for 1000 steps with 2000 atoms Performance: 15.115 ns/day, 1.588 hours/ns, 174.942 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 | 5.6126 | 5.6126 | 5.6126 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022358 | 0.022358 | 0.022358 | 0.0 | 0.39 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.070623 | 0.070623 | 0.070623 | 0.0 | 1.24 Other | | 0.01053 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219079 ave 219079 max 219079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219079 Ave neighs/atom = 109.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.251727879906, Press = 1.28576290951789 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 284.69024 -8190.0014 0 -8116.44 395.30575 23274.806 111000 297.98038 -8189.785 0 -8112.7896 949.33949 23270.213 Loop time of 5.37008 on 1 procs for 1000 steps with 2000 atoms Performance: 16.089 ns/day, 1.492 hours/ns, 186.217 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 | 5.2733 | 5.2733 | 5.2733 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020535 | 0.020535 | 0.020535 | 0.0 | 0.38 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.065718 | 0.065718 | 0.065718 | 0.0 | 1.22 Other | | 0.01051 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219019 ave 219019 max 219019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219019 Ave neighs/atom = 109.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.251757280547, Press = 1.51139915683603 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 297.98038 -8189.785 0 -8112.7896 949.33949 23270.213 112000 290.12995 -8190.2342 0 -8115.2673 1809.1268 23256.023 Loop time of 5.29913 on 1 procs for 1000 steps with 2000 atoms Performance: 16.305 ns/day, 1.472 hours/ns, 188.710 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 | 5.204 | 5.204 | 5.204 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020293 | 0.020293 | 0.020293 | 0.0 | 0.38 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.064702 | 0.064702 | 0.064702 | 0.0 | 1.22 Other | | 0.01017 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219080 ave 219080 max 219080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219080 Ave neighs/atom = 109.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.245630793275, Press = 2.45448023722243 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 290.12995 -8190.2342 0 -8115.2673 1809.1268 23256.023 113000 297.34189 -8191.9918 0 -8115.1613 353.912 23275.079 Loop time of 5.4096 on 1 procs for 1000 steps with 2000 atoms Performance: 15.972 ns/day, 1.503 hours/ns, 184.857 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 | 5.3127 | 5.3127 | 5.3127 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020726 | 0.020726 | 0.020726 | 0.0 | 0.38 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.066001 | 0.066001 | 0.066001 | 0.0 | 1.22 Other | | 0.0102 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219080 ave 219080 max 219080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219080 Ave neighs/atom = 109.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.254893991638, Press = 1.77044226293102 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 297.34189 -8191.9918 0 -8115.1613 353.912 23275.079 114000 300.19324 -8189.7083 0 -8112.1411 468.64627 23272.799 Loop time of 5.45901 on 1 procs for 1000 steps with 2000 atoms Performance: 15.827 ns/day, 1.516 hours/ns, 183.183 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 | 5.3606 | 5.3606 | 5.3606 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020902 | 0.020902 | 0.020902 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.067192 | 0.067192 | 0.067192 | 0.0 | 1.23 Other | | 0.01033 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218926 ave 218926 max 218926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218926 Ave neighs/atom = 109.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.271349380284, Press = 1.40734628005216 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 300.19324 -8189.7083 0 -8112.1411 468.64627 23272.799 115000 293.96155 -8192.3397 0 -8116.3827 1283.2032 23265.165 Loop time of 6.39974 on 1 procs for 1000 steps with 2000 atoms Performance: 13.501 ns/day, 1.778 hours/ns, 156.256 timesteps/s 90.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2939 | 6.2939 | 6.2939 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022495 | 0.022495 | 0.022495 | 0.0 | 0.35 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.072373 | 0.072373 | 0.072373 | 0.0 | 1.13 Other | | 0.01098 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219051 ave 219051 max 219051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219051 Ave neighs/atom = 109.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.276690408794, Press = 1.42081668559097 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 293.96155 -8192.3397 0 -8116.3827 1283.2032 23265.165 116000 291.46108 -8188.5579 0 -8113.2469 -145.08247 23283.173 Loop time of 5.43722 on 1 procs for 1000 steps with 2000 atoms Performance: 15.890 ns/day, 1.510 hours/ns, 183.918 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 | 5.3256 | 5.3256 | 5.3256 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019124 | 0.019124 | 0.019124 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.082514 | 0.082514 | 0.082514 | 0.0 | 1.52 Other | | 0.01001 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219048 ave 219048 max 219048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219048 Ave neighs/atom = 109.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.293138426767, Press = 1.56335779678419 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 291.46108 -8188.5579 0 -8113.2469 -145.08247 23283.173 117000 294.14891 -8189.9927 0 -8113.9872 -2082.3966 23310.901 Loop time of 5.63684 on 1 procs for 1000 steps with 2000 atoms Performance: 15.328 ns/day, 1.566 hours/ns, 177.404 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 | 5.5262 | 5.5262 | 5.5262 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020485 | 0.020485 | 0.020485 | 0.0 | 0.36 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.079852 | 0.079852 | 0.079852 | 0.0 | 1.42 Other | | 0.01034 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219030 ave 219030 max 219030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219030 Ave neighs/atom = 109.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.300670201589, Press = 1.41081664972328 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 294.14891 -8189.9927 0 -8113.9872 -2082.3966 23310.901 118000 301.03536 -8191.4589 0 -8113.6741 -2921.5919 23321.827 Loop time of 5.1247 on 1 procs for 1000 steps with 2000 atoms Performance: 16.860 ns/day, 1.424 hours/ns, 195.133 timesteps/s 93.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0294 | 5.0294 | 5.0294 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019362 | 0.019362 | 0.019362 | 0.0 | 0.38 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.066451 | 0.066451 | 0.066451 | 0.0 | 1.30 Other | | 0.009478 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218933 ave 218933 max 218933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218933 Ave neighs/atom = 109.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.304930395022, Press = 1.44126754907147 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 301.03536 -8191.4589 0 -8113.6741 -2921.5919 23321.827 119000 285.20845 -8190.1064 0 -8116.4111 -2574.9234 23319.432 Loop time of 4.99629 on 1 procs for 1000 steps with 2000 atoms Performance: 17.293 ns/day, 1.388 hours/ns, 200.148 timesteps/s 98.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9075 | 4.9075 | 4.9075 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018998 | 0.018998 | 0.018998 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.060084 | 0.060084 | 0.060084 | 0.0 | 1.20 Other | | 0.009659 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218689 ave 218689 max 218689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218689 Ave neighs/atom = 109.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.284692154306, Press = 1.11036932142696 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 285.20845 -8190.1064 0 -8116.4111 -2574.9234 23319.432 120000 293.84656 -8189.52 0 -8113.5927 -2314.2344 23315.892 Loop time of 4.89335 on 1 procs for 1000 steps with 2000 atoms Performance: 17.657 ns/day, 1.359 hours/ns, 204.359 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8054 | 4.8054 | 4.8054 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019548 | 0.019548 | 0.019548 | 0.0 | 0.40 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058909 | 0.058909 | 0.058909 | 0.0 | 1.20 Other | | 0.00946 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218800 ave 218800 max 218800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218800 Ave neighs/atom = 109.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.277646968414, Press = 1.02636762713555 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 293.84656 -8189.52 0 -8113.5927 -2314.2344 23315.892 121000 291.71492 -8191.8453 0 -8116.4688 -1433.1258 23300.309 Loop time of 4.86799 on 1 procs for 1000 steps with 2000 atoms Performance: 17.749 ns/day, 1.352 hours/ns, 205.423 timesteps/s 98.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7795 | 4.7795 | 4.7795 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01898 | 0.01898 | 0.01898 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059825 | 0.059825 | 0.059825 | 0.0 | 1.23 Other | | 0.009684 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218775 ave 218775 max 218775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218775 Ave neighs/atom = 109.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.250688670934, Press = 0.939866457339643 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 291.71492 -8191.8453 0 -8116.4688 -1433.1258 23300.309 122000 289.00989 -8189.9916 0 -8115.314 -1346.3061 23297.188 Loop time of 4.91996 on 1 procs for 1000 steps with 2000 atoms Performance: 17.561 ns/day, 1.367 hours/ns, 203.254 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 | 4.8313 | 4.8313 | 4.8313 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018941 | 0.018941 | 0.018941 | 0.0 | 0.38 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059927 | 0.059927 | 0.059927 | 0.0 | 1.22 Other | | 0.009739 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218776 ave 218776 max 218776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218776 Ave neighs/atom = 109.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.246073607227, Press = 0.870960803714311 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 289.00989 -8189.9916 0 -8115.314 -1346.3061 23297.188 123000 287.25158 -8190.6468 0 -8116.4235 -1030.4156 23294.749 Loop time of 4.90285 on 1 procs for 1000 steps with 2000 atoms Performance: 17.622 ns/day, 1.362 hours/ns, 203.963 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8142 | 4.8142 | 4.8142 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018692 | 0.018692 | 0.018692 | 0.0 | 0.38 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.060482 | 0.060482 | 0.060482 | 0.0 | 1.23 Other | | 0.00946 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218799 ave 218799 max 218799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218799 Ave neighs/atom = 109.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.231635440096, Press = 0.942614104188937 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 287.25158 -8190.6468 0 -8116.4235 -1030.4156 23294.749 124000 304.34021 -8189.467 0 -8110.8282 -1246.0681 23301.098 Loop time of 4.89311 on 1 procs for 1000 steps with 2000 atoms Performance: 17.657 ns/day, 1.359 hours/ns, 204.369 timesteps/s 98.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8064 | 4.8064 | 4.8064 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018549 | 0.018549 | 0.018549 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.058508 | 0.058508 | 0.058508 | 0.0 | 1.20 Other | | 0.009593 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218861 ave 218861 max 218861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218861 Ave neighs/atom = 109.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.238680662835, Press = 1.01255761386608 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 304.34021 -8189.467 0 -8110.8282 -1246.0681 23301.098 125000 285.82069 -8189.6183 0 -8115.7648 -2686.2212 23318.573 Loop time of 4.87187 on 1 procs for 1000 steps with 2000 atoms Performance: 17.734 ns/day, 1.353 hours/ns, 205.260 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7854 | 4.7854 | 4.7854 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01862 | 0.01862 | 0.01862 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.058005 | 0.058005 | 0.058005 | 0.0 | 1.19 Other | | 0.009824 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218872 ave 218872 max 218872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218872 Ave neighs/atom = 109.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.254149372429, Press = 0.784918011032928 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 285.82069 -8189.6183 0 -8115.7648 -2686.2212 23318.573 126000 291.37882 -8190.7881 0 -8115.4984 -4485.7915 23342.951 Loop time of 4.95813 on 1 procs for 1000 steps with 2000 atoms Performance: 17.426 ns/day, 1.377 hours/ns, 201.689 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8704 | 4.8704 | 4.8704 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018924 | 0.018924 | 0.018924 | 0.0 | 0.38 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.05942 | 0.05942 | 0.05942 | 0.0 | 1.20 Other | | 0.009364 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218725 ave 218725 max 218725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218725 Ave neighs/atom = 109.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.254425968432, Press = 0.501957773931173 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 291.37882 -8190.7881 0 -8115.4984 -4485.7915 23342.951 127000 292.71966 -8190.0183 0 -8114.3821 -1525.5429 23304.134 Loop time of 5.29445 on 1 procs for 1000 steps with 2000 atoms Performance: 16.319 ns/day, 1.471 hours/ns, 188.877 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 | 5.2013 | 5.2013 | 5.2013 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019727 | 0.019727 | 0.019727 | 0.0 | 0.37 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.062899 | 0.062899 | 0.062899 | 0.0 | 1.19 Other | | 0.01048 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218651 ave 218651 max 218651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218651 Ave neighs/atom = 109.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.227872090017, Press = 0.786851599024172 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 292.71966 -8190.0183 0 -8114.3821 -1525.5429 23304.134 128000 297.77487 -8191.3647 0 -8114.4223 -1916.6909 23310.976 Loop time of 5.23264 on 1 procs for 1000 steps with 2000 atoms Performance: 16.512 ns/day, 1.454 hours/ns, 191.108 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1376 | 5.1376 | 5.1376 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020106 | 0.020106 | 0.020106 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.064104 | 0.064104 | 0.064104 | 0.0 | 1.23 Other | | 0.01085 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218843 ave 218843 max 218843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218843 Ave neighs/atom = 109.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.22779585365, Press = 0.858352802727966 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 297.77487 -8191.3647 0 -8114.4223 -1916.6909 23310.976 129000 303.99569 -8188.8584 0 -8110.3086 -2453.4399 23313.978 Loop time of 5.36417 on 1 procs for 1000 steps with 2000 atoms Performance: 16.107 ns/day, 1.490 hours/ns, 186.422 timesteps/s 98.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2687 | 5.2687 | 5.2687 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020334 | 0.020334 | 0.020334 | 0.0 | 0.38 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.064673 | 0.064673 | 0.064673 | 0.0 | 1.21 Other | | 0.01039 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218708 ave 218708 max 218708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218708 Ave neighs/atom = 109.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.236477511821, Press = 0.737060672296254 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 303.99569 -8188.8584 0 -8110.3086 -2453.4399 23313.978 130000 291.2242 -8189.5838 0 -8114.3341 -1224.807 23299.347 Loop time of 5.41133 on 1 procs for 1000 steps with 2000 atoms Performance: 15.966 ns/day, 1.503 hours/ns, 184.797 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 | 5.3128 | 5.3128 | 5.3128 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02105 | 0.02105 | 0.02105 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.066891 | 0.066891 | 0.066891 | 0.0 | 1.24 Other | | 0.0106 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218839 ave 218839 max 218839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218839 Ave neighs/atom = 109.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.242975621707, Press = 0.812324162597267 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 291.2242 -8189.5838 0 -8114.3341 -1224.807 23299.347 131000 294.49347 -8191.0535 0 -8114.959 -1063.2066 23300.34 Loop time of 5.32142 on 1 procs for 1000 steps with 2000 atoms Performance: 16.236 ns/day, 1.478 hours/ns, 187.920 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 | 5.2249 | 5.2249 | 5.2249 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020472 | 0.020472 | 0.020472 | 0.0 | 0.38 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.065849 | 0.065849 | 0.065849 | 0.0 | 1.24 Other | | 0.01016 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218909 ave 218909 max 218909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218909 Ave neighs/atom = 109.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.260835679371, Press = 0.8146231036827 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 294.49347 -8191.0535 0 -8114.959 -1063.2066 23300.34 132000 297.21622 -8189.6725 0 -8112.8745 -2717.4142 23321.53 Loop time of 5.43083 on 1 procs for 1000 steps with 2000 atoms Performance: 15.909 ns/day, 1.509 hours/ns, 184.134 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 | 5.3322 | 5.3322 | 5.3322 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02078 | 0.02078 | 0.02078 | 0.0 | 0.38 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.067135 | 0.067135 | 0.067135 | 0.0 | 1.24 Other | | 0.01067 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218742 ave 218742 max 218742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218742 Ave neighs/atom = 109.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.24305673731, Press = 0.57192590242918 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 297.21622 -8189.6725 0 -8112.8745 -2717.4142 23321.53 133000 277.29016 -8190.391 0 -8118.7417 -2393.5469 23315.653 Loop time of 5.36438 on 1 procs for 1000 steps with 2000 atoms Performance: 16.106 ns/day, 1.490 hours/ns, 186.415 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 | 5.2672 | 5.2672 | 5.2672 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020674 | 0.020674 | 0.020674 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.065634 | 0.065634 | 0.065634 | 0.0 | 1.22 Other | | 0.01086 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218781 ave 218781 max 218781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218781 Ave neighs/atom = 109.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.231038648817, Press = 0.40173415058897 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 277.29016 -8190.391 0 -8118.7417 -2393.5469 23315.653 134000 299.37823 -8189.3006 0 -8111.9439 -1625.8615 23307.79 Loop time of 5.40656 on 1 procs for 1000 steps with 2000 atoms Performance: 15.981 ns/day, 1.502 hours/ns, 184.960 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 | 5.3087 | 5.3087 | 5.3087 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02083 | 0.02083 | 0.02083 | 0.0 | 0.39 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.066531 | 0.066531 | 0.066531 | 0.0 | 1.23 Other | | 0.01045 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218770 ave 218770 max 218770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218770 Ave neighs/atom = 109.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.21371962205, Press = 0.644941619313915 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 299.37823 -8189.3006 0 -8111.9439 -1625.8615 23307.79 135000 294.76822 -8190.133 0 -8113.9675 -998.27677 23295.245 Loop time of 5.34038 on 1 procs for 1000 steps with 2000 atoms Performance: 16.179 ns/day, 1.483 hours/ns, 187.253 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 | 5.2455 | 5.2455 | 5.2455 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020205 | 0.020205 | 0.020205 | 0.0 | 0.38 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.06443 | 0.06443 | 0.06443 | 0.0 | 1.21 Other | | 0.01025 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218844 ave 218844 max 218844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218844 Ave neighs/atom = 109.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.220291771829, Press = 0.719518473849056 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 294.76822 -8190.133 0 -8113.9675 -998.27677 23295.245 136000 302.06699 -8190.0246 0 -8111.9732 382.93105 23279.687 Loop time of 5.29988 on 1 procs for 1000 steps with 2000 atoms Performance: 16.302 ns/day, 1.472 hours/ns, 188.684 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 | 5.2041 | 5.2041 | 5.2041 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020565 | 0.020565 | 0.020565 | 0.0 | 0.39 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.065007 | 0.065007 | 0.065007 | 0.0 | 1.23 Other | | 0.01022 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218867 ave 218867 max 218867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218867 Ave neighs/atom = 109.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.22540988498, Press = 0.846657755014624 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 302.06699 -8190.0246 0 -8111.9732 382.93105 23279.687 137000 287.5595 -8190.6978 0 -8116.395 418.78282 23274.347 Loop time of 5.38044 on 1 procs for 1000 steps with 2000 atoms Performance: 16.058 ns/day, 1.495 hours/ns, 185.858 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 | 5.2836 | 5.2836 | 5.2836 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020535 | 0.020535 | 0.020535 | 0.0 | 0.38 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.065936 | 0.065936 | 0.065936 | 0.0 | 1.23 Other | | 0.01035 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218931 ave 218931 max 218931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218931 Ave neighs/atom = 109.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.223287932119, Press = 1.18342376569846 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 287.5595 -8190.6978 0 -8116.395 418.78282 23274.347 138000 299.26658 -8189.5102 0 -8112.1824 1198.4704 23266.523 Loop time of 5.34046 on 1 procs for 1000 steps with 2000 atoms Performance: 16.178 ns/day, 1.483 hours/ns, 187.250 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 | 5.2435 | 5.2435 | 5.2435 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02048 | 0.02048 | 0.02048 | 0.0 | 0.38 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.065899 | 0.065899 | 0.065899 | 0.0 | 1.23 Other | | 0.01059 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218940 ave 218940 max 218940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218940 Ave neighs/atom = 109.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.204157425602, Press = 1.01692548684111 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 299.26658 -8189.5102 0 -8112.1824 1198.4704 23266.523 139000 300.00078 -8188.7773 0 -8111.2598 1844.4634 23259.111 Loop time of 5.4174 on 1 procs for 1000 steps with 2000 atoms Performance: 15.949 ns/day, 1.505 hours/ns, 184.590 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 | 5.3196 | 5.3196 | 5.3196 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020691 | 0.020691 | 0.020691 | 0.0 | 0.38 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.066586 | 0.066586 | 0.066586 | 0.0 | 1.23 Other | | 0.01047 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219042 ave 219042 max 219042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219042 Ave neighs/atom = 109.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.203319852821, Press = 1.29888415769975 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139000 300.00078 -8188.7773 0 -8111.2598 1844.4634 23259.111 140000 289.54931 -8188.5622 0 -8113.7453 1429.3428 23261.656 Loop time of 4.78379 on 1 procs for 1000 steps with 2000 atoms Performance: 18.061 ns/day, 1.329 hours/ns, 209.039 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 | 4.6991 | 4.6991 | 4.6991 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018025 | 0.018025 | 0.018025 | 0.0 | 0.38 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.057191 | 0.057191 | 0.057191 | 0.0 | 1.20 Other | | 0.009414 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218945 ave 218945 max 218945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218945 Ave neighs/atom = 109.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.225470018481, Press = 1.18868142365612 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 289.54931 -8188.5622 0 -8113.7453 1429.3428 23261.656 141000 297.7519 -8192.3062 0 -8115.3698 1912.0036 23255.437 Loop time of 5.26388 on 1 procs for 1000 steps with 2000 atoms Performance: 16.414 ns/day, 1.462 hours/ns, 189.974 timesteps/s 92.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1767 | 5.1767 | 5.1767 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018742 | 0.018742 | 0.018742 | 0.0 | 0.36 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.058768 | 0.058768 | 0.058768 | 0.0 | 1.12 Other | | 0.009639 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218964 ave 218964 max 218964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218964 Ave neighs/atom = 109.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.212553241676, Press = 1.16524781833437 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 297.7519 -8192.3062 0 -8115.3698 1912.0036 23255.437 142000 289.18908 -8191.0427 0 -8116.3188 1762.4638 23254.172 Loop time of 7.76413 on 1 procs for 1000 steps with 2000 atoms Performance: 11.128 ns/day, 2.157 hours/ns, 128.797 timesteps/s 65.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6341 | 7.6341 | 7.6341 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019487 | 0.019487 | 0.019487 | 0.0 | 0.25 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10072 | 0.10072 | 0.10072 | 0.0 | 1.30 Other | | 0.009809 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219031 ave 219031 max 219031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219031 Ave neighs/atom = 109.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.203267620584, Press = 1.15688636547305 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142000 289.18908 -8191.0427 0 -8116.3188 1762.4638 23254.172 143000 295.7661 -8188.9288 0 -8112.5055 123.51519 23279 Loop time of 6.06161 on 1 procs for 1000 steps with 2000 atoms Performance: 14.254 ns/day, 1.684 hours/ns, 164.973 timesteps/s 84.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9583 | 5.9583 | 5.9583 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019299 | 0.019299 | 0.019299 | 0.0 | 0.32 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.062006 | 0.062006 | 0.062006 | 0.0 | 1.02 Other | | 0.02201 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219235 ave 219235 max 219235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219235 Ave neighs/atom = 109.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.184830143568, Press = 0.907116644839838 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143000 295.7661 -8188.9288 0 -8112.5055 123.51519 23279 144000 290.4044 -8191.0682 0 -8116.0303 244.87903 23276.91 Loop time of 5.81195 on 1 procs for 1000 steps with 2000 atoms Performance: 14.866 ns/day, 1.614 hours/ns, 172.059 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 | 5.6903 | 5.6903 | 5.6903 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019818 | 0.019818 | 0.019818 | 0.0 | 0.34 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.076108 | 0.076108 | 0.076108 | 0.0 | 1.31 Other | | 0.02569 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219125 ave 219125 max 219125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219125 Ave neighs/atom = 109.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.175905596461, Press = 0.855732204786094 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144000 290.4044 -8191.0682 0 -8116.0303 244.87903 23276.91 145000 290.3203 -8190.7662 0 -8115.75 -352.88218 23282.936 Loop time of 5.82875 on 1 procs for 1000 steps with 2000 atoms Performance: 14.823 ns/day, 1.619 hours/ns, 171.563 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 | 5.7238 | 5.7238 | 5.7238 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018535 | 0.018535 | 0.018535 | 0.0 | 0.32 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.069103 | 0.069103 | 0.069103 | 0.0 | 1.19 Other | | 0.0173 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219017 ave 219017 max 219017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219017 Ave neighs/atom = 109.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.171335460354, Press = 0.666657715140136 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145000 290.3203 -8190.7662 0 -8115.75 -352.88218 23282.936 146000 289.06071 -8190.3533 0 -8115.6626 -214.97576 23281.3 Loop time of 6.94419 on 1 procs for 1000 steps with 2000 atoms Performance: 12.442 ns/day, 1.929 hours/ns, 144.005 timesteps/s 74.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8233 | 6.8233 | 6.8233 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034897 | 0.034897 | 0.034897 | 0.0 | 0.50 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.076087 | 0.076087 | 0.076087 | 0.0 | 1.10 Other | | 0.009863 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218935 ave 218935 max 218935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218935 Ave neighs/atom = 109.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.175953999666, Press = 0.779424845527543 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146000 289.06071 -8190.3533 0 -8115.6626 -214.97576 23281.3 147000 297.87043 -8187.1077 0 -8110.1407 -1432.9911 23300.375 Loop time of 6.96505 on 1 procs for 1000 steps with 2000 atoms Performance: 12.405 ns/day, 1.935 hours/ns, 143.574 timesteps/s 74.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8193 | 6.8193 | 6.8193 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030872 | 0.030872 | 0.030872 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10491 | 0.10491 | 0.10491 | 0.0 | 1.51 Other | | 0.009965 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218925 ave 218925 max 218925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218925 Ave neighs/atom = 109.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.18049960939, Press = 0.504440703636531 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147000 297.87043 -8187.1077 0 -8110.1407 -1432.9911 23300.375 148000 289.65902 -8188.6746 0 -8113.8293 -1365.9701 23300.284 Loop time of 6.70986 on 1 procs for 1000 steps with 2000 atoms Performance: 12.877 ns/day, 1.864 hours/ns, 149.034 timesteps/s 78.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.587 | 6.587 | 6.587 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020248 | 0.020248 | 0.020248 | 0.0 | 0.30 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.092859 | 0.092859 | 0.092859 | 0.0 | 1.38 Other | | 0.009754 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218821 ave 218821 max 218821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218821 Ave neighs/atom = 109.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.189876003038, Press = 0.273820608612249 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148000 289.65902 -8188.6746 0 -8113.8293 -1365.9701 23300.284 149000 296.35323 -8190.7838 0 -8114.2088 -720.85042 23291.089 Loop time of 6.79766 on 1 procs for 1000 steps with 2000 atoms Performance: 12.710 ns/day, 1.888 hours/ns, 147.109 timesteps/s 75.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6713 | 6.6713 | 6.6713 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019319 | 0.019319 | 0.019319 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.097236 | 0.097236 | 0.097236 | 0.0 | 1.43 Other | | 0.009815 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218767 ave 218767 max 218767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218767 Ave neighs/atom = 109.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.197572467909, Press = 0.468649706313157 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149000 296.35323 -8190.7838 0 -8114.2088 -720.85042 23291.089 150000 287.57693 -8190.6691 0 -8116.3618 -530.49149 23286.133 Loop time of 5.50499 on 1 procs for 1000 steps with 2000 atoms Performance: 15.695 ns/day, 1.529 hours/ns, 181.653 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 | 5.3941 | 5.3941 | 5.3941 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042762 | 0.042762 | 0.042762 | 0.0 | 0.78 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.05883 | 0.05883 | 0.05883 | 0.0 | 1.07 Other | | 0.009293 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218896 ave 218896 max 218896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218896 Ave neighs/atom = 109.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.175845286212, Press = 0.225356745325401 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150000 287.57693 -8190.6691 0 -8116.3618 -530.49149 23286.133 151000 298.20637 -8188.6058 0 -8111.5519 -239.49683 23282.673 Loop time of 5.93763 on 1 procs for 1000 steps with 2000 atoms Performance: 14.551 ns/day, 1.649 hours/ns, 168.417 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 | 5.8328 | 5.8328 | 5.8328 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019019 | 0.019019 | 0.019019 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.076257 | 0.076257 | 0.076257 | 0.0 | 1.28 Other | | 0.009501 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218986 ave 218986 max 218986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218986 Ave neighs/atom = 109.493 Neighbor list builds = 0 Dangerous builds = 0 23281.6166822211 ALL DONE Total wall time: 0:15:31