LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -13132.465 0 -13001.609 2900.2729 48192.28 1000 259.95893 -12996.455 0 -12862.079 1994.0202 48525.997 Loop time of 16.6044 on 1 procs for 1000 steps with 4000 atoms Performance: 5.203 ns/day, 4.612 hours/ns, 60.225 timesteps/s 65.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.405 | 16.405 | 16.405 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048769 | 0.048769 | 0.048769 | 0.0 | 0.29 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13258 | 0.13258 | 0.13258 | 0.0 | 0.80 Other | | 0.01821 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431324 ave 431324 max 431324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431324 Ave neighs/atom = 107.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 259.95893 -12996.455 0 -12862.079 1994.0202 48525.997 2000 241.87519 -12997.061 0 -12872.033 -1598.5748 48633.811 Loop time of 18.6303 on 1 procs for 1000 steps with 4000 atoms Performance: 4.638 ns/day, 5.175 hours/ns, 53.676 timesteps/s 61.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.391 | 18.391 | 18.391 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046241 | 0.046241 | 0.046241 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17547 | 0.17547 | 0.17547 | 0.0 | 0.94 Other | | 0.01798 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438203 ave 438203 max 438203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438203 Ave neighs/atom = 109.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 241.87519 -12997.061 0 -12872.033 -1598.5748 48633.811 3000 239.65361 -12991.927 0 -12868.047 222.03735 48584.625 Loop time of 18.934 on 1 procs for 1000 steps with 4000 atoms Performance: 4.563 ns/day, 5.259 hours/ns, 52.815 timesteps/s 60.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.657 | 18.657 | 18.657 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049493 | 0.049493 | 0.049493 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19364 | 0.19364 | 0.19364 | 0.0 | 1.02 Other | | 0.03429 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437434 ave 437434 max 437434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437434 Ave neighs/atom = 109.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 239.65361 -12991.927 0 -12868.047 222.03735 48584.625 4000 266.78748 -13006.812 0 -12868.906 -461.5974 48579.666 Loop time of 15.3518 on 1 procs for 1000 steps with 4000 atoms Performance: 5.628 ns/day, 4.264 hours/ns, 65.139 timesteps/s 73.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.138 | 15.138 | 15.138 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033272 | 0.033272 | 0.033272 | 0.0 | 0.22 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.14714 | 0.14714 | 0.14714 | 0.0 | 0.96 Other | | 0.0333 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437716 ave 437716 max 437716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437716 Ave neighs/atom = 109.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 266.78748 -13006.812 0 -12868.906 -461.5974 48579.666 5000 260.86555 -13005.156 0 -12870.312 -1887.4402 48638.25 Loop time of 19.3602 on 1 procs for 1000 steps with 4000 atoms Performance: 4.463 ns/day, 5.378 hours/ns, 51.652 timesteps/s 61.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.094 | 19.094 | 19.094 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051083 | 0.051083 | 0.051083 | 0.0 | 0.26 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19606 | 0.19606 | 0.19606 | 0.0 | 1.01 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437209 ave 437209 max 437209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437209 Ave neighs/atom = 109.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 248.073189964428, Press = 459.635749172254 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 260.86555 -13005.156 0 -12870.312 -1887.4402 48638.25 6000 250.42921 -12996.349 0 -12866.9 398.37827 48570.518 Loop time of 21.9272 on 1 procs for 1000 steps with 4000 atoms Performance: 3.940 ns/day, 6.091 hours/ns, 45.605 timesteps/s 57.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.652 | 21.652 | 21.652 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069942 | 0.069942 | 0.069942 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18636 | 0.18636 | 0.18636 | 0.0 | 0.85 Other | | 0.0192 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437355 ave 437355 max 437355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437355 Ave neighs/atom = 109.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.531325863402, Press = -16.5214647206053 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 250.42921 -12996.349 0 -12866.9 398.37827 48570.518 7000 247.81554 -12999.463 0 -12871.365 1087.9901 48543.201 Loop time of 17.5978 on 1 procs for 1000 steps with 4000 atoms Performance: 4.910 ns/day, 4.888 hours/ns, 56.825 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.325 | 17.325 | 17.325 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034318 | 0.034318 | 0.034318 | 0.0 | 0.20 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15689 | 0.15689 | 0.15689 | 0.0 | 0.89 Other | | 0.08202 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437717 ave 437717 max 437717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437717 Ave neighs/atom = 109.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.893766556578, Press = 37.1752225433435 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 247.81554 -12999.463 0 -12871.365 1087.9901 48543.201 8000 251.41337 -12997.474 0 -12867.515 781.8204 48557.257 Loop time of 17.8383 on 1 procs for 1000 steps with 4000 atoms Performance: 4.844 ns/day, 4.955 hours/ns, 56.059 timesteps/s 67.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.526 | 17.526 | 17.526 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051025 | 0.051025 | 0.051025 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.24258 | 0.24258 | 0.24258 | 0.0 | 1.36 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437665 ave 437665 max 437665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437665 Ave neighs/atom = 109.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.930335805887, Press = 29.346115427566144353 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 314.59846 -12966.527 0 -12803.907 -926.92425 48714.364 9000 316.63869 -12970.467 0 -12806.793 -9.2765236 48674.494 Loop time of 19.346 on 1 procs for 1000 steps with 4000 atoms Performance: 4.466 ns/day, 5.374 hours/ns, 51.690 timesteps/s 60.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.112 | 19.112 | 19.112 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046334 | 0.046334 | 0.046334 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17023 | 0.17023 | 0.17023 | 0.0 | 0.88 Other | | 0.01777 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437298 ave 437298 max 437298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437298 Ave neighs/atom = 109.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.794719881634, Press = -8.59297980400857 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 316.63869 -12970.467 0 -12806.793 -9.2765236 48674.494 10000 315.18315 -12968.577 0 -12805.655 328.00726 48668.792 Loop time of 19.3604 on 1 procs for 1000 steps with 4000 atoms Performance: 4.463 ns/day, 5.378 hours/ns, 51.652 timesteps/s 60.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.108 | 19.108 | 19.108 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080523 | 0.080523 | 0.080523 | 0.0 | 0.42 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15425 | 0.15425 | 0.15425 | 0.0 | 0.80 Other | | 0.01777 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437712 ave 437712 max 437712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437712 Ave neighs/atom = 109.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.956947300099, Press = -1.99209199437513 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 315.18315 -12968.577 0 -12805.655 328.00726 48668.792 11000 306.39681 -12966.917 0 -12808.538 -1743.7697 48738.121 Loop time of 19.6138 on 1 procs for 1000 steps with 4000 atoms Performance: 4.405 ns/day, 5.448 hours/ns, 50.984 timesteps/s 64.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.334 | 19.334 | 19.334 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084317 | 0.084317 | 0.084317 | 0.0 | 0.43 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17656 | 0.17656 | 0.17656 | 0.0 | 0.90 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437706 ave 437706 max 437706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437706 Ave neighs/atom = 109.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.079588869976, Press = 6.06416880533811 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 274.42731 -12989.2 0 -12847.345 473.36314 48597.592 12000 272.83236 -12989.715 0 -12848.685 1284.3582 48567.555 Loop time of 15.3502 on 1 procs for 1000 steps with 4000 atoms Performance: 5.629 ns/day, 4.264 hours/ns, 65.146 timesteps/s 79.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.062 | 15.062 | 15.062 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09193 | 0.09193 | 0.09193 | 0.0 | 0.60 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1777 | 0.1777 | 0.1777 | 0.0 | 1.16 Other | | 0.01849 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437803 ave 437803 max 437803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437803 Ave neighs/atom = 109.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.016213327078, Press = -1.12360893026422 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 272.83236 -12989.715 0 -12848.685 1284.3582 48567.555 13000 271.25598 -12987.8 0 -12847.584 2374.9489 48537.01 Loop time of 20.699 on 1 procs for 1000 steps with 4000 atoms Performance: 4.174 ns/day, 5.750 hours/ns, 48.312 timesteps/s 60.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.428 | 20.428 | 20.428 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04789 | 0.04789 | 0.04789 | 0.0 | 0.23 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15793 | 0.15793 | 0.15793 | 0.0 | 0.76 Other | | 0.06524 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437884 ave 437884 max 437884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437884 Ave neighs/atom = 109.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.04866796677, Press = -6.01226997021123 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 271.25598 -12987.8 0 -12847.584 2374.9489 48537.01 14000 269.13129 -12988.01 0 -12848.893 684.21001 48594.508 Loop time of 18.5723 on 1 procs for 1000 steps with 4000 atoms Performance: 4.652 ns/day, 5.159 hours/ns, 53.844 timesteps/s 62.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.289 | 18.289 | 18.289 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066671 | 0.066671 | 0.066671 | 0.0 | 0.36 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19856 | 0.19856 | 0.19856 | 0.0 | 1.07 Other | | 0.01808 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437935 ave 437935 max 437935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437935 Ave neighs/atom = 109.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.07883233558, Press = -1.07926789034143 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 269.13129 -12988.01 0 -12848.893 684.21001 48594.508 15000 277.23445 -12984.283 0 -12840.977 -282.47749 48639.437 Loop time of 18.16 on 1 procs for 1000 steps with 4000 atoms Performance: 4.758 ns/day, 5.044 hours/ns, 55.066 timesteps/s 69.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.853 | 17.853 | 17.853 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091182 | 0.091182 | 0.091182 | 0.0 | 0.50 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.19732 | 0.19732 | 0.19732 | 0.0 | 1.09 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437958 ave 437958 max 437958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437958 Ave neighs/atom = 109.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.17500616667, Press = -1.03464645253156 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 277.23445 -12984.283 0 -12840.977 -282.47749 48639.437 16000 267.49936 -12988.994 0 -12850.721 70.488615 48605.069 Loop time of 17.4591 on 1 procs for 1000 steps with 4000 atoms Performance: 4.949 ns/day, 4.850 hours/ns, 57.277 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.22 | 17.22 | 17.22 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033881 | 0.033881 | 0.033881 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16221 | 0.16221 | 0.16221 | 0.0 | 0.93 Other | | 0.04267 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437776 ave 437776 max 437776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437776 Ave neighs/atom = 109.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.286497822188, Press = 0.404958135856497 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 267.49936 -12988.994 0 -12850.721 70.488615 48605.069 17000 272.5835 -12992.555 0 -12851.653 -575.87018 48625.989 Loop time of 18.5792 on 1 procs for 1000 steps with 4000 atoms Perfortoms Performance: 4.986 ns/day, 4.813 hours/ns, 57.710 timesteps/s 68.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.06 | 17.06 | 17.06 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079823 | 0.079823 | 0.079823 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17086 | 0.17086 | 0.17086 | 0.0 | 0.99 Other | | 0.01792 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437418 ave 437418 max 437418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437418 Ave neighs/atom = 109.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.569387416408, Press = 0.669617234364166 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 314.2516 -12970.386 0 -12807.946 1278.5296 48629.16 18000 320.72134 -12969.977 0 -12804.193 -1246.9947 48720.392 Loop time of 17.4603 on 1 procs for 1000 steps with 4000 atoms Performance: 4.948 ns/day, 4.850 hours/ns, 57.273 timesteps/s 70.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.227 | 17.227 | 17.227 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034502 | 0.034502 | 0.034502 | 0.0 | 0.20 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18007 | 0.18007 | 0.18007 | 0.0 | 1.03 Other | | 0.0186 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437838 ave 437838 max 437838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437838 Ave neighs/atom = 109.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.50764332253, Press = -4.06825205017424 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 320.72134 -12969.977 0 -12804.193 -1246.9947 48720.392 19000 313.25402 -12970.036 0 -12808.112 483.26392 48652.462 Loop time of 15.6503 on 1 procs for 1000 steps with 4000 atoms Performance: 5.521 ns/day, 4.347 hours/ns, 63.897 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 | 15.417 | 15.417 | 15.417 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034189 | 0.034189 | 0.034189 | 0.0 | 0.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14925 | 0.14925 | 0.14925 | 0.0 | 0.95 Other | | 0.04959 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437306 ave 437306 max 437306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437306 Ave neighs/atom = 109.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.462527414725, Press = -1.49015479685998 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 313.25402 -12970.036 0 -12808.112 483.26392 48652.462 20000 320.21555 -12968.417 0 -12802.894 49.978231 48674.274 Loop time of 15.51 on 1 procs for 1000 steps with 4000 atoms Performance: 5.571 ns/day, 4.308 hours/ns, 64.475 timesteps/s 76.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.334 | 15.334 | 15.334 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033702 | 0.033702 | 0.033702 | 0.0 | 0.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12366 | 0.12366 | 0.12366 | 0.0 | 0.80 Other | | 0.0182 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437630 ave 437630 max 437630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437630 Ave neighs/atom = 109.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.557072873736, Press = -1.15856425211503 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 320.21555 -12968.417 0 -12802.894 49.978231 48674.274 21000 311.0986 -12967.052 0 -12806.242 444.42838 48664.671 Loop time of 15.554 on 1 procs for 1000 steps with 4000 atoms Performance: 5.555 ns/day, 4.321 hours/ns, 64.292 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 | 15.282 | 15.282 | 15.282 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065447 | 0.065447 | 0.065447 | 0.0 | 0.42 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18815 | 0.18815 | 0.18815 | 0.0 | 1.21 Other | | 0.01822 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437764 ave 437764 max 437764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437764 Ave neighs/atom = 109.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.582746947362, Press = -2.7651903664959 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 311.0986 -12967.052 0 -12806.242 444.42838 48664.671 22000 305.83962 -12969.132 0 -12811.041 -1118.076 48712.777 Loop time of 15.7132 on 1 procs for 1000 steps with 4000 atoms Performance: 5.499 ns/day, 4.365 hours/ns, 63.641 timesteps/s 72.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.397 | 15.397 | 15.397 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047884 | 0.047884 | 0.047884 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22511 | 0.22511 | 0.22511 | 0.0 | 1.43 Other | | 0.04335 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437630 ave 437630 max 437630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437630 Ave neighs/atom = 109.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.573307722359, Press = -0.752953927585994 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 305.83962 -12969.132 0 -12811.041 -1118.076 48712.777 23000 315.17005 -12966.172 0 -12803.257 252.18001 48674.957 Loop time of 19.3503 on 1 procs for 1000 steps with 4000 atoms Performance: 4.465 ns/day, 5.375 hours/ns, 51.679 timesteps/s 63.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.085 | 19.085 | 19.085 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034542 | 0.034542 | 0.034542 | 0.0 | 0.18 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.21225 | 0.21225 | 0.21225 | 0.0 | 1.10 Other | | 0.01835 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437439 ave 437439 max 437439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437439 Ave neighs/atom = 109.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.408335690656, Press = -2.70743682353272 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 315.17005 -12966.172 0 -12803.257 252.18001 48674.957 24000 310.5793 -12968.799 0 -12808.257 54.438539 48673.172 Loop time of 16.6662 on 1 procs for 1000 steps with 4000 atoms Performance: 5.184 ns/day, 4.629 hours/ns, 60.002 timesteps/s 69.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.357 | 16.357 | 16.357 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097718 | 0.097718 | 0.097718 | 0.0 | 0.59 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19352 | 0.19352 | 0.19352 | 0.0 | 1.16 Other | | 0.01824 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437681 ave 437681 max 437681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437681 Ave neighs/atom = 109.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.354970694009, Press = -1.58196961031668 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 310.5793 -12968.799 0 -12808.257 54.438539 48673.172 25000 313.15043 -12964.783 0 -12802.912 289.88483 48678.653 Loop time of 15.4423 on 1 procs for 1000 steps with 4000 atoms Performance: 5.595 ns/day, 4.290 hours/ns, 64.757 timesteps/s 77.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.127 | 15.127 | 15.127 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049696 | 0.049696 | 0.049696 | 0.0 | 0.32 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24654 | 0.24654 | 0.24654 | 0.0 | 1.60 Other | | 0.01854 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437652 ave 437652 max 437652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437652 Ave neighs/atom = 109.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.300060954956, Press = -1.50683754115531 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 313.15043 -12964.783 0 -12802.912 289.88483 48678.653 26000 315.49572 -12964.494 0 -12801.41 -728.95892 48713.824 Loop time of 16.3402 on 1 procs for 1000 steps with 4000 atoms Performance: 5.288 ns/day, 4.539 hours/ns, 61.199 timesteps/s 74.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.091 | 16.091 | 16.091 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034908 | 0.034908 | 0.034908 | 0.0 | 0.21 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1958 | 0.1958 | 0.1958 | 0.0 | 1.20 Other | | 0.01859 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437747 ave 437747 max 437747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437747 Ave neighs/atom = 109.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.26979891991, Press = -0.692777856874934 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 315.49572 -12964.494 0 -12801.41 -728.95892 48713.824 27000 308.64034 -12965.853 0 -12806.314 2041.1639 48610.868 Loop time of 16.9827 on 1 procs for 1000 steps with 4000 atoms Performance: 5.088 ns/day, 4.717 hours/ns, 58.884 timesteps/s 71.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.735 | 16.735 | 16.735 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03487 | 0.03487 | 0.03487 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19375 | 0.19375 | 0.19375 | 0.0 | 1.14 Other | | 0.01888 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437504 ave 437504 max 437504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437504 Ave neighs/atom = 109.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.313158033006, Press = -2.84802813079197 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 308.64034 -12965.853 0 -12806.314 2041.1639 48610.868 28000 314.14077 -12968.083 0 -12805.7 -1559.1305 48733.603 Loop time of 15.3786 on 1 procs for 1000 steps with 4000 atoms Performance: 5.618 ns/day, 4.272 hours/ns, 65.026 timesteps/s 74.9% CPU use with 1 MPI tasks x no OpenMP threads MPds MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.888 | 14.888 | 14.888 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033403 | 0.033403 | 0.033403 | 0.0 | 0.22 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.2004 | 0.2004 | 0.2004 | 0.0 | 1.32 Other | | 0.03352 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437182 ave 437182 max 437182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437182 Ave neighs/atom = 109.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.629911506732, Press = -3.20942692238203 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 329.11598 -12960.213 0 -12790.09 1710.9641 48644.544 29000 334.84942 -12955.685 0 -12782.598 522.92979 48702.498 Loop time of 14.3661 on 1 procs for 1000 steps with 4000 atoms Performance: 6.014 ns/day, 3.991 hours/ns, 69.608 timesteps/s 83.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.127 | 14.127 | 14.127 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047958 | 0.047958 | 0.047958 | 0.0 | 0.33 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1452 | 0.1452 | 0.1452 | 0.0 | 1.01 Other | | 0.04633 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437754 ave 437754 max 437754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437754 Ave neighs/atom = 109.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.577468883824, Press = -0.0288728772700914 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 334.84942 -12955.685 0 -12782.598 522.92979 48702.498 30000 333.17479 -12959.513 0 -12787.291 -1105.8258 48748.286 Loop time of 14.8217 on 1 procs for 1000 steps with 4000 atoms Performance: 5.829 ns/day, 4.117 hours/ns, 67.469 timesteps/s 79.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.614 | 14.614 | 14.614 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048908 | 0.048908 | 0.048908 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14036 | 0.14036 | 0.14036 | 0.0 | 0.95 Other | | 0.01885 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437592 ave 437592 max 437592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437592 Ave neighs/atom = 109.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.582266586979, Press = -1.63268693801073 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 333.17479 -12959.513 0 -12787.291 -1105.8258 48748.286 31000 339.62642 -12958.016 0 -12782.459 805.58928 48690.439 Loop time of 13.5605 on 1 procs for 1000 steps with 4000 atoms Performance: 6.371 ns/day, 3.767 hours/ns, 73.744 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 | 13.376 | 13.376 | 13.376 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032109 | 0.032109 | 0.032109 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13402 | 0.13402 | 0.13402 | 0.0 | 0.99 Other | | 0.01793 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437389 ave 437389 max 437389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437389 Ave neighs/atom = 109.347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.586418778462, Press = -2.26515352819787 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 339.62642 -12958.016 0 -12782.459 805.58928 48690.439 32000 330.2698 -12960.14 0 -12789.42 285.12095 48700.791 Loop time of 16.0908 on 1 procs for 1000 steps with 4000 atoms Performance: 5.370 ns/day, 4.470 hours/ns, 62.147 timesteps/s 75.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.878 | 15.878 | 15.878 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034488 | 0.034488 | 0.034488 | 0.0 | 0.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15924 | 0.15924 | 0.15924 | 0.0 | 0.99 Other | | 0.01896 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437687 ave 437687 max 437687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437687 Ave neighs/atom = 109.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.531950258795, Press = -0.88389621011147 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 330.2698 -12960.14 0 -12789.42 285.12095 48700.791 33000 338.59524 -12957.149 0 -12782.125 -1180.7328 48755.964 Loop time of 16.7404 on 1 procs for 1000 steps with 4000 atoms Performance: 5.161 ns/day, 4.650 hours/ns, 59.736 timesteps/s 73.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.493 | 16.493 | 16.493 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034635 | 0.034635 | 0.034635 | 0.0 | 0.21 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.19356 | 0.19356 | 0.19356 | 0.0 | 1.16 Other | | 0.01878 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437839 ave 437839 max 437839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437839 Ave neighs/atom = 109.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.508087030746, Press = -2.34798950641735 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 338.59524 -12957.149 0 -12782.125 -1180.7328 48755.964 34000 345.34742 -12955.413 0 -12776.899 488.19757 48710.992 Loop time of 13.3369 on 1 procs for 1000 steps with 4000 atoms Performance: 6.478 ns/day, 3.705 hours/ns, 74.980 timesteps/s 82.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.163 | 13.163 | 13.163 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031446 | 0.031446 | 0.031446 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12512 | 0.12512 | 0.12512 | 0.0 | 0.94 Other | | 0.01781 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437464 ave 437464 max 437464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437464 Ave neighs/atom = 109.366 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.522896089071, Press = -1.21181108200382 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 345.34742 -12955.413 0 -12776.899 488.19757 48710.992 35000 328.01344 -12955.16 0 -12785.606 -1662.6433 48775.126 Loop time of 14.1998 on 1 procs for 1000 steps with 4000 atoms Performance: 6.085 ns/day, 3.944 hours/ns, 70.424 timesteps/s 79.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.031 | 14.031 | 14.031 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032603 | 0.032603 | 0.032603 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11809 | 0.11809 | 0.11809 | 0.0 | 0.83 Other | | 0.01823 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437469 ave 437469 max 437469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437469 Ave neighs/atom = 109.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.585333529793, Press = -0.195242531691899 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 328.01344 -12955.16 0 -12785.606 -1662.6433 48775.126 36000 333.96138 -12956.469 0 -12783.841 157.67952 48715.31 Loop time of 15.4752 on 1 procs for 1000 steps with 4000 atoms Performance: 5.583 ns/day, 4.299 hours/ns, 64.619 timesteps/s 77.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.197 | 15.197 | 15.197 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065835 | 0.065835 | 0.065835 | 0.0 | 0.43 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19391 | 0.19391 | 0.19391 | 0.0 | 1.25 Other | | 0.01867 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437277 ave 437277 max 437277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437277 Ave neighs/atom = 109.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.526089033834, Press = -3.11303207584346 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 333.96138 -12956.469 0 -12783.841 157.67952 48715.31 37000 328.0377 -12956.091 0 -12786.524 964.9971 48679.191 Loop time of 13.8751 on 1 procs for 1000 steps with 4000 atoms Performance: 6.227 ns/day, 3.854 hours/ns, 72.072 timesteps/s 83.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.646 | 13.646 | 13.646 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045164 | 0.045164 | 0.045164 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1654 | 0.1654 | 0.1654 | 0.0 | 1.19 Other | | 0.01856 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437908 ave 437908 max 437908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437908 Ave neighs/atom = 109.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.551929119135, Press = -1.29219094672693 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 328.0377 -12956.091 0 -12786.524 964.9971 48679.191 38000 330.24402 -12954.644 0 -12783.937 -257.92055 48730.523 Loop time of 12.929 on 1 procs for 1000 steps with 4000 atoms Performance: 6.683 ns/day, 3.591 hours/ns, 77.346 timesteps/s 93.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.747 | 12.747 | 12.747 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034525 | 0.034525 | 0.034525 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12864 | 0.12864 | 0.12864 | 0.0 | 1.00 Other | | 0.01909 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437661 ave 437661 max 437661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437661 Ave neighs/atom = 109.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.623001812727, Press = -0.744280021643687 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 330.24402 -12954.644 0 -12783.937 -257.92055 48730.523 39000 341.41659 -12960.73 0 -12784.248 -270.79842 48721.634 Loop time of 13.4039 on 1 procs for 1000 steps with 4000 atoms Performance: 6.446 ns/day, 3.723 hours/ns, 74.605 timesteps/s 95.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.212 | 13.212 | 13.212 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03563 | 0.03563 | 0.03563 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13623 | 0.13623 | 0.13623 | 0.0 | 1.02 Other | | 0.02006 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437535 ave 437535 max 437535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437535 Ave neighs/atom = 109.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.689272541948, Press = -1.70070806574037 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 341.41659 -12960.73 0 -12784.248 -270.79842 48721.634 40000 336.70154 -12958.839 0 -12784.794 1022.5701 48684.762 Loop time of 12.7292 on 1 procs for 1000 steps with 4000 atoms Performance: 6.788 ns/day, 3.536 hours/ns, 78.559 timesteps/s 90.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.557 | 12.557 | 12.557 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032476 | 0.032476 | 0.032476 | 0.0 | 0.26 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12107 | 0.12107 | 0.12107 | 0.0 | 0.95 Other | | 0.01819 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437589 ave 437589 max 437589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437589 Ave neighs/atom = 109.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.734652363874, Press = -1.59072241344492 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 336.70154 -12958.839 0 -12784.794 1022.5701 48684.762 41000 333.92389 -12954.931 0 -12782.322 -587.3839 48747.634 Loop time of 13.0824 on 1 procs for 1000 steps with 4000 atoms Performance: 6.604 ns/day, 3.634 hours/ns, 76.439 timesteps/s 86.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.822 | 12.822 | 12.822 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044476 | 0.044476 | 0.044476 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16551 | 0.16551 | 0.16551 | 0.0 | 1.27 Other | | 0.05044 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437686 ave 437686 max 437686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437686 Ave neighs/atom = 109.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.775689784289, Press = 0.149292047508968 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 333.92389 -12954.931 0 -12782.322 -587.3839 48747.634 42000 338.69041 -12955.012 0 -12779.94 -2241.7515 48806.958 Loop time of 13.1899 on 1 procs for 1000 steps with 4000 atoms Performance: 6.550 ns/day, 3.664 hours/ns, 75.815 timesteps/s 85.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.017 | 13.017 | 13.017 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031992 | 0.031992 | 0.031992 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12278 | 0.12278 | 0.12278 | 0.0 | 0.93 Other | | 0.01802 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437590 ave 437590 max 437590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437590 Ave neighs/atom = 109.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.799301631784, Press = -2.53688226331155 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 338.69041 -12955.012 0 -12779.94 -2241.7515 48806.958 43000 325.98266 -12954.542 0 -12786.038 1303.5475 48678.025 Loop time of 12.8156 on 1 procs for 1000 steps with 4000 atoms Performance: 6.742 ns/day, 3.560 hours/ns, 78.030 timesteps/s 94.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.635 | 12.635 | 12.635 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033877 | 0.033877 | 0.033877 | 0.0 | 0.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12768 | 0.12768 | 0.12768 | 0.0 | 1.00 Other | | 0.01894 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437180 ave 437180 max 437180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437180 Ave neighs/atom = 109.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870394387155, Press = -1.61837806392633 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 325.98266 -12954.542 0 -12786.038 1303.5475 48678.025 44000 333.20636 -12952.599 0 -12780.361 -118.96828 48728.139 Loop time of 12.1522 on 1 procs for 1000 steps with 4000 atoms Performance: 7.110 ns/day, 3.376 hours/ns, 82.290 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.97 | 11.97 | 11.97 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034294 | 0.034294 | 0.034294 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12957 | 0.12957 | 0.12957 | 0.0 | 1.07 Other | | 0.01876 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437414 ave 437414 max 437414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437414 Ave neighs/atom = 109.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.912851981233, Press = -0.116261055901001 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 333.20636 -12952.599 0 -12780.361 -118.96828 48728.139 45000 329.223 -12955.955 0 -12785.776 -1886.1444 48779.875 Loop time of 12.1197 on 1 procs for 1000 steps with 4000 atoms Performance: 7.129 ns/day, 3.367 hours/ns, 82.510 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.937 | 11.937 | 11.937 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03463 | 0.03463 | 0.03463 | 0.0 | 0.29 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12945 | 0.12945 | 0.12945 | 0.0 | 1.07 Other | | 0.01863 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437371 ave 437371 max 437371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437371 Ave neighs/atom = 109.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915835784846, Press = -1.78231392036247 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 329.223 -12955.955 0 -12785.776 -1886.1444 48779.875 46000 338.22597 -12956.591 0 -12781.758 1284.1544 48675.735 Loop time of 12.3085 on 1 procs for 1000 steps with 4000 atoms Performance: 7.020 ns/day, 3.419 hours/ns, 81.245 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.124 | 12.124 | 12.124 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034775 | 0.034775 | 0.034775 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13018 | 0.13018 | 0.13018 | 0.0 | 1.06 Other | | 0.01914 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437190 ave 437190 max 437190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437190 Ave neighs/atom = 109.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890411401902, Press = -1.34875021790524 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 338.22597 -12956.591 0 -12781.758 1284.1544 48675.735 47000 322.34912 -12959.914 0 -12793.288 -388.61982 48711.172 Loop time of 11.6645 on 1 procs for 1000 steps with 4000 atoms Performance: 7.407 ns/day, 3.240 hours/ns, 85.730 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.488 | 11.488 | 11.488 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033118 | 0.033118 | 0.033118 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1241 | 0.1241 | 0.1241 | 0.0 | 1.06 Other | | 0.01889 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437897 ave 437897 max 437897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437897 Ave neighs/atom = 109.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.858468013328, Press = -1.30591811412087 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 322.34912 -12959.914 0 -12793.288 -388.61982 48711.172 48000 331.35467 -12953.554 0 -12782.273 442.99044 48705.038 Loop time of 11.3143 on 1 procs for 1000 steps with 4000 atoms Performance: 7.636 ns/day, 3.143 hours/ns, 88.384 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.144 | 11.144 | 11.144 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032129 | 0.032129 | 0.032129 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11951 | 0.11951 | 0.11951 | 0.0 | 1.06 Other | | 0.01903 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437683 ave 437683 max 437683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437683 Ave neighs/atom = 109.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.825201036445, Press = -1.32969980464376 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 331.35467 -12953.554 0 -12782.273 442.99044 48705.038 49000 330.03252 -12955.401 0 -12784.804 102.96672 48714.988 Loop time of 11.8161 on 1 procs for 1000 steps with 4000 atoms Performance: 7.312 ns/day, 3.282 hours/ns, 84.630 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.636 | 11.636 | 11.636 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033707 | 0.033707 | 0.033707 | 0.0 | 0.29 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12707 | 0.12707 | 0.12707 | 0.0 | 1.08 Other | | 0.01967 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437622 ave 437622 max 437622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437622 Ave neighs/atom = 109.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.837978648653, Press = -0.815770184930357 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 330.03252 -12955.401 0 -12784.804 102.96672 48714.988 50000 339.20709 -12954.117 0 -12778.777 -314.61856 48737.587 Loop time of 11.8376 on 1 procs for 1000 steps with 4000 atoms Performance: 7.299 ns/day, 3.288 hours/ns, 84.477 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.657 | 11.657 | 11.657 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034019 | 0.034019 | 0.034019 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12678 | 0.12678 | 0.12678 | 0.0 | 1.07 Other | | 0.01948 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437721 ave 437721 max 437721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437721 Ave neighs/atom = 109.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883006119398, Press = -1.79125072078346 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 339.20709 -12954.117 0 -12778.777 -314.61856 48737.587 51000 334.53855 -12958.698 0 -12785.771 2253.4638 48635.31 Loop time of 11.914 on 1 procs for 1000 steps with 4000 atoms Performance: 7.252 ns/day, 3.309 hours/ns, 83.935 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.732 | 11.732 | 11.732 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033988 | 0.033988 | 0.033988 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12846 | 0.12846 | 0.12846 | 0.0 | 1.08 Other | | 0.01968 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437513 ave 437513 max 437513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437513 Ave neighs/atom = 109.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905577019811, Press = -0.319023821028374 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 334.53855 -12958.698 0 -12785.771 2253.4638 48635.31 52000 339.11974 -12954.556 0 -12779.261 -1353.6489 48772.056 Loop time of 11.8351 on 1 procs for 1000 steps with 4000 atoms Performance: 7.300 ns/day, 3.288 hours/ns, 84.494 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.656 | 11.656 | 11.656 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033311 | 0.033311 | 0.033311 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12637 | 0.12637 | 0.12637 | 0.0 | 1.07 Other | | 0.01967 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437959 ave 437959 max 437959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437959 Ave neighs/atom = 109.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.958558052498, Press = -0.759108920201178 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 339.11974 -12954.556 0 -12779.261 -1353.6489 48772.056 53000 327.97064 -12954.003 0 -12784.472 149.4408 48722.637 Loop time of 11.7976 on 1 procs for 1000 steps with 4000 atoms Performance: 7.323 ns/day, 3.277 hours/ns, 84.763 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.618 | 11.618 | 11.618 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033619 | 0.033619 | 0.033619 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12639 | 0.12639 | 0.12639 | 0.0 | 1.07 Other | | 0.01957 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437280 ave 437280 max 437280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437280 Ave neighs/atom = 109.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.974407395857, Press = -1.63675566706898 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 327.97064 -12954.003 0 -12784.472 149.4408 48722.637 54000 336.15654 -12956.313 0 -12782.55 576.01933 48703.166 Loop time of 11.9173 on 1 procs for 1000 steps with 4000 atoms Performance: 7.250 ns/day, 3.310 hours/ns, 83.911 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.735 | 11.735 | 11.735 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034106 | 0.034106 | 0.034106 | 0.0 | 0.29 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1282 | 0.1282 | 0.1282 | 0.0 | 1.08 Other | | 0.01975 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437365 ave 437365 max 437365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437365 Ave neighs/atom = 109.341 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.006551776227, Press = -1.17321431567598 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 336.15654 -12956.313 0 -12782.55 576.01933 48703.166 55000 337.00376 -12951.464 0 -12777.263 843.91726 48702.781 Loop time of 11.911 on 1 procs for 1000 steps with 4000 atoms Performance: 7.254 ns/day, 3.309 hours/ns, 83.956 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.729 | 11.729 | 11.729 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034115 | 0.034115 | 0.034115 | 0.0 | 0.29 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.12819 | 0.12819 | 0.12819 | 0.0 | 1.08 Other | | 0.01971 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437725 ave 437725 max 437725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437725 Ave neighs/atom = 109.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.009638782913, Press = 0.239539045110965 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 337.00376 -12951.464 0 -12777.263 843.91726 48702.781 56000 331.51709 -12957.214 0 -12785.849 -3083.1125 48816.322 Loop time of 11.7916 on 1 procs for 1000 steps with 4000 atoms Performance: 7.327 ns/day, 3.275 hours/ns, 84.806 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.611 | 11.611 | 11.611 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033712 | 0.033712 | 0.033712 | 0.0 | 0.29 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1273 | 0.1273 | 0.1273 | 0.0 | 1.08 Other | | 0.01953 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437730 ave 437730 max 437730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437730 Ave neighs/atom = 109.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.043983326784, Press = -1.19346394882695 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 331.51709 -12957.214 0 -12785.849 -3083.1125 48816.322 57000 339.865 -12954.244 0 -12778.564 778.40653 48700.324 Loop time of 11.7608 on 1 procs for 1000 steps with 4000 atoms Performance: 7.346 ns/day, 3.267 hours/ns, 85.028 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.581 | 11.581 | 11.581 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033468 | 0.033468 | 0.033468 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1266 | 0.1266 | 0.1266 | 0.0 | 1.08 Other | | 0.01933 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437269 ave 437269 max 437269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437269 Ave neighs/atom = 109.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.071122815386, Press = -1.36461491751533 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 339.865 -12954.244 0 -12778.564 778.40653 48700.324 58000 332.36842 -12957.3 0 -12785.495 -167.1389 48723.11 Loop time of 11.9586 on 1 procs for 1000 steps with 4000 atoms Performance: 7.225 ns/day, 3.322 hours/ns, 83.622 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.775 | 11.775 | 11.775 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034462 | 0.034462 | 0.034462 | 0.0 | 0.29 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12926 | 0.12926 | 0.12926 | 0.0 | 1.08 Other | | 0.01979 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 437599 ave 437599 max 437599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437599 Ave neighs/atom = 109.4 Neighbor list builds = 0 Dangerous builds = 0 48717.8404661556 ALL DONE Total wall time: 0:14:36