LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.87823 3.87823 3.87823 Created orthogonal box = (0 0 0) to (38.7823 38.7823 38.7823) 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 = 12.0493 ghost atom cutoff = 12.0493 binsize = 6.02465, bins = 7 7 7 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) = 11.46 | 11.46 | 11.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -123304.18 0 -123131.97 3153.4462 58331.234 1000 321.35581 -123118.27 0 -122952.16 6461.8209 58381.131 Loop time of 22.4001 on 1 procs for 1000 steps with 4000 atoms Performance: 3.857 ns/day, 6.222 hours/ns, 44.643 timesteps/s 68.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.091 | 22.091 | 22.091 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10606 | 0.10606 | 0.10606 | 0.0 | 0.47 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15475 | 0.15475 | 0.15475 | 0.0 | 0.69 Other | | 0.0485 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.39752e+06 ave 1.39752e+06 max 1.39752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1397516 Ave neighs/atom = 349.379 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 321.35581 -123118.27 0 -122952.16 6461.8209 58381.131 2000 323.89518 -123126.51 0 -122959.08 -1330.6062 58395.043 Loop time of 27.082 on 1 procs for 1000 steps with 4000 atoms Performance: 3.190 ns/day, 7.523 hours/ns, 36.925 timesteps/s 59.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.727 | 26.727 | 26.727 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085322 | 0.085322 | 0.085322 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24529 | 0.24529 | 0.24529 | 0.0 | 0.91 Other | | 0.02413 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40399e+06 ave 1.40399e+06 max 1.40399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403988 Ave neighs/atom = 350.997 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 323.89518 -123126.51 0 -122959.08 -1330.6062 58395.043 3000 319.03219 -123126.87 0 -122961.95 -6520.0488 58405.902 Loop time of 25.8109 on 1 procs for 1000 steps with 4000 atoms Performance: 3.347 ns/day, 7.170 hours/ns, 38.743 timesteps/s 61.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.446 | 25.446 | 25.446 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12616 | 0.12616 | 0.12616 | 0.0 | 0.49 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1827 | 0.1827 | 0.1827 | 0.0 | 0.71 Other | | 0.05553 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40403e+06 ave 1.40403e+06 max 1.40403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404030 Ave neighs/atom = 351.007 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 319.03219 -123126.87 0 -122961.95 -6520.0488 58405.902 4000 343.92535 -123132.26 0 -122954.48 4607.931 58381.257 Loop time of 23.2169 on 1 procs for 1000 steps with 4000 atoms Performance: 3.721 ns/day, 6.449 hours/ns, 43.072 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.93 | 22.93 | 22.93 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082482 | 0.082482 | 0.082482 | 0.0 | 0.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13456 | 0.13456 | 0.13456 | 0.0 | 0.58 Other | | 0.06961 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403899 Ave neighs/atom = 350.975 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 343.92535 -123132.26 0 -122954.48 4607.931 58381.257 5000 334.51291 -123136.22 0 -122963.3 -2267.7335 58394.151 Loop time of 30.9397 on 1 procs for 1000 steps with 4000 atoms Performance: 2.793 ns/day, 8.594 hours/ns, 32.321 timesteps/s 51.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.507 | 30.507 | 30.507 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13224 | 0.13224 | 0.13224 | 0.0 | 0.43 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.26412 | 0.26412 | 0.26412 | 0.0 | 0.85 Other | | 0.03616 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40386e+06 ave 1.40386e+06 max 1.40386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403860 Ave neighs/atom = 350.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 329.439282864654, Press = 1017.61023442524 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 334.51291 -123136.22 0 -122963.3 -2267.7335 58394.151 6000 329.09469 -123125.88 0 -122955.77 870.83178 58390.614 Loop time of 31.8002 on 1 procs for 1000 steps with 4000 atoms Performance: 2.717 ns/day, 8.833 hours/ns, 31.446 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.386 | 31.386 | 31.386 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14192 | 0.14192 | 0.14192 | 0.0 | 0.45 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.23574 | 0.23574 | 0.23574 | 0.0 | 0.74 Other | | 0.03611 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40391e+06 ave 1.40391e+06 max 1.40391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403909 Ave neighs/atom = 350.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.063796907544, Press = 69.5303265371232 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 329.09469 -123125.88 0 -122955.77 870.83178 58390.614 7000 335.38038 -123133.11 0 -122959.75 5655.7128 58378.393 Loop time of 31.4595 on 1 procs for 1000 steps with 4000 atoms Performance: 2.746 ns/day, 8.739 hours/ns, 31.787 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.054 | 31.054 | 31.054 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11048 | 0.11048 | 0.11048 | 0.0 | 0.35 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.22298 | 0.22298 | 0.22298 | 0.0 | 0.71 Other | | 0.0718 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40406e+06 ave 1.40406e+06 max 1.40406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404063 Ave neighs/atom = 351.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833470267527, Press = 51.6467244528355 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 335.38038 -123133.11 0 -122959.75 5655.7128 58378.393 8000 336.57994 -123139.34 0 -122965.36 673.71792 58387.117 Loop time of 31.0972 on 1 procs for 1000 steps with 4000 atoms Performance: 2.778 ns/day, 8.638 hours/ns, 32.157 timesteps/s 50.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.668 | 30.668 | 30.668 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12771 | 0.12771 | 0.12771 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20134 | 0.20134 | 0.20134 | 0.0 | 0.65 Other | | 0.1003 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4042e+06 ave 1.4042e+06 max 1.4042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404205 Ave neighs/atom = 351.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.729764414272, Press = 27.061878078912 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 336.57994 -123139.34 0 -122965.36 673.71792 58387.117 9000 324.91465 -123126.13 0 -122958.18 2302.7057 58387.482 Loop time of 31.9672 on 1 procs for 1000 steps with 4000 atoms Performance: 2.703 ns/day, 8.880 hours/ns, 31.282 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.6 | 31.6 | 31.6 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.112 | 0.112 | 0.112 | 0.0 | 0.35 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.20306 | 0.20306 | 0.20306 | 0.0 | 0.64 Other | | 0.05169 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40408e+06 ave 1.40408e+06 max 1.40408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404078 Ave neighs/atom = 351.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.412376575027, Press = 17.7051818763653 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 324.91465 -123126.13 0 -122958.18 2302.7057 58387.482 10000 325.27861 -123135.41 0 -122967.27 -6556.1301 58403.433 Loop time of 27.2103 on 1 procs for 1000 steps with 4000 atoms Performance: 3.175 ns/day, 7.558 hours/ns, 36.751 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 | 26.835 | 26.835 | 26.835 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13594 | 0.13594 | 0.13594 | 0.0 | 0.50 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.21537 | 0.21537 | 0.21537 | 0.0 | 0.79 Other | | 0.02397 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40406e+06 ave 1.40406e+06 max 1.40406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404062 Ave neighs/atom = 351.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.269748260022, Press = 12.4223584550847 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 325.27861 -123135.41 0 -122967.27 -6556.1301 58403.433 11000 332.65294 -123130.42 0 -122958.47 -872.68973 58393.011 Loop time of 25.353 on 1 procs for 1000 steps with 4000 atoms Performance: 3.408 ns/day, 7.043 hours/ns, 39.443 timesteps/s 62.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.037 | 25.037 | 25.037 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11102 | 0.11102 | 0.11102 | 0.0 | 0.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16665 | 0.16665 | 0.16665 | 0.0 | 0.66 Other | | 0.03826 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404043 Ave neighs/atom = 351.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.165384194347, Press = 11.0314502922097 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 332.65294 -123130.42 0 -122958.47 -872.68973 58393.011 12000 332.92036 -123133.82 0 -122961.73 6567.1113 58376.192 Loop time of 25.3591 on 1 procs for 1000 steps with 4000 atoms Performance: 3.407 ns/day, 7.044 hours/ns, 39.433 timesteps/s 62.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.021 | 25.021 | 25.021 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097165 | 0.097165 | 0.097165 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2161 | 0.2161 | 0.2161 | 0.0 | 0.85 Other | | 0.02453 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404114 Ave neighs/atom = 351.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.105727053333, Press = 3.63912655503731 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 332.92036 -123133.82 0 -122961.73 6567.1113 58376.192 13000 325.27205 -123126.85 0 -122958.71 -6739.8728 58406.434 Loop time of 24.4657 on 1 procs for 1000 steps with 4000 atoms Performance: 3.531 ns/day, 6.796 hours/ns, 40.874 timesteps/s 65.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.171 | 24.171 | 24.171 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081765 | 0.081765 | 0.081765 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18943 | 0.18943 | 0.18943 | 0.0 | 0.77 Other | | 0.02387 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40415e+06 ave 1.40415e+06 max 1.40415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404148 Ave neighs/atom = 351.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.198615632854, Press = -0.864888848038491 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 325.27205 -123126.85 0 -122958.71 -6739.8728 58406.434 14000 322.59602 -123128.78 0 -122962.02 1225.8827 58388.913 Loop time of 24.4364 on 1 procs for 1000 steps with 4000 atoms Performance: 3.536 ns/day, 6.788 hours/ns, 40.923 timesteps/s 62.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.156 | 24.156 | 24.156 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07616 | 0.07616 | 0.07616 | 0.0 | 0.31 Output | 0.012356 | 0.012356 | 0.012356 | 0.0 | 0.05 Modify | 0.15197 | 0.15197 | 0.15197 | 0.0 | 0.62 Other | | 0.03992 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40416e+06 ave 1.40416e+06 max 1.40416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404162 Ave neighs/atom = 351.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.032545632043, Press = 9.10936116459701 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 322.59602 -123128.78 0 -122962.02 1225.8827 58388.913 15000 331.89486 -123133.87 0 -122962.31 -705.67562 58391.69 Loop time of 22.1309 on 1 procs for 1000 steps with 4000 atoms Performance: 3.904 ns/day, 6.147 hours/ns, 45.186 timesteps/s 68.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.832 | 21.832 | 21.832 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1002 | 0.1002 | 0.1002 | 0.0 | 0.45 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16355 | 0.16355 | 0.16355 | 0.0 | 0.74 Other | | 0.03545 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40412e+06 ave 1.40412e+06 max 1.40412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404122 Ave neighs/atom = 351.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.104880625876, Press = 8.50265304669603 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 331.89486 -123133.87 0 -122962.31 -705.67562 58391.69 16000 341.38859 -123133.91 0 -122957.44 -237.49797 58390.791 Loop time of 25.0857 on 1 procs for 1000 steps with 4000 atoms Performance: 3.444 ns/day, 6.968 hours/ns, 39.863 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.783 | 24.783 | 24.783 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08178 | 0.08178 | 0.08178 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19535 | 0.19535 | 0.19535 | 0.0 | 0.78 Other | | 0.02551 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40419e+06 ave 1.40419e+06 max 1.40419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404193 Ave neighs/atom = 351.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.272951239028, Press = 4.79532785436666 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 341.38859 -123133.91 0 -122957.44 -237.49797 58390.791 17000 332.98761 -123130.82 0 -122958.7 2829.5434 58385.155 Loop time of 21.39 on 1 procs for 1000 steps with 4000 atoms Performance: 4.039 ns/day, 5.942 hours/ns, 46.751 timesteps/s 71.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.129 | 21.129 | 21.129 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071287 | 0.071287 | 0.071287 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1678 | 0.1678 | 0.1678 | 0.0 | 0.78 Other | | 0.02153 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40395e+06 ave 1.40395e+06 max 1.40395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403954 Ave neighs/atom = 350.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.434310854167, Press = 4.61024350180399 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 332.98761 -123130.82 0 -122958.7 2829.5434 58385.155 18000 330.8583 -123128.2 0 -122957.18 -9926.4325 58412.912 Loop time of 20.3465 on 1 procs for 1000 steps with 4000 atoms Performance: 4.246 ns/day, 5.652 hours/ns, 49.149 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 | 20.061 | 20.061 | 20.061 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09172 | 0.09172 | 0.09172 | 0.0 | 0.45 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.17268 | 0.17268 | 0.17268 | 0.0 | 0.85 Other | | 0.0214 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40417e+06 ave 1.40417e+06 max 1.40417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404169 Ave neighs/atom = 351.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.701020240649, Press = 2.91463138497248 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 330.8583 -123128.2 0 -122957.18 -9926.4325 58412.912 19000 337.49626 -123130.57 0 -122956.12 -631.36388 58392.604 Loop time of 20.0597 on 1 procs for 1000 steps with 4000 atoms Performance: 4.307 ns/day, 5.572 hours/ns, 49.851 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 | 19.8 | 19.8 | 19.8 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055022 | 0.055022 | 0.055022 | 0.0 | 0.27 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17411 | 0.17411 | 0.17411 | 0.0 | 0.87 Other | | 0.03006 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404045 Ave neighs/atom = 351.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763524656729, Press = 8.46408051472069 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 337.49626 -123130.57 0 -122956.12 -631.36388 58392.604 20000 325.2983 -123129.7 0 -122961.55 4090.9921 58382.572 Loop time of 20.6766 on 1 procs for 1000 steps with 4000 atoms Performance: 4.179 ns/day, 5.744 hours/ns, 48.364 timesteps/s 72.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.386 | 20.386 | 20.386 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081623 | 0.081623 | 0.081623 | 0.0 | 0.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.18809 | 0.18809 | 0.18809 | 0.0 | 0.91 Other | | 0.02103 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404069 Ave neighs/atom = 351.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.823083674677, Press = 4.98391181407867 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 325.2983 -123129.7 0 -122961.55 4090.9921 58382.572 21000 337.55583 -123133.06 0 -122958.58 -2782.0803 58396.389 Loop time of 25.7899 on 1 procs for 1000 steps with 4000 atoms Performance: 3.350 ns/day, 7.164 hours/ns, 38.775 timesteps/s 60.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.512 | 25.512 | 25.512 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070639 | 0.070639 | 0.070639 | 0.0 | 0.27 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.18584 | 0.18584 | 0.18584 | 0.0 | 0.72 Other | | 0.02139 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404022 Ave neighs/atom = 351.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.720621471653, Press = 1.44868092182186 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 337.55583 -123133.06 0 -122958.58 -2782.0803 58396.389 22000 329.3462 -123130.78 0 -122960.53 -2512.4348 58396.394 Loop time of 31.7332 on 1 procs for 1000 steps with 4000 atoms Performance: 2.723 ns/day, 8.815 hours/ns, 31.513 timesteps/s 48.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.243 | 31.243 | 31.243 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16186 | 0.16186 | 0.16186 | 0.0 | 0.51 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.26637 | 0.26637 | 0.26637 | 0.0 | 0.84 Other | | 0.06166 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403940 Ave neighs/atom = 350.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.754181215351, Press = 2.74042431878872 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 329.3462 -123130.78 0 -122960.53 -2512.4348 58396.394 23000 334.63023 -123130.3 0 -122957.32 738.38967 58389.655 Loop time of 32.8487 on 1 procs for 1000 steps with 4000 atoms Performance: 2.630 ns/day, 9.125 hours/ns, 30.443 timesteps/s 45.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.42 | 32.42 | 32.42 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14344 | 0.14344 | 0.14344 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.24818 | 0.24818 | 0.24818 | 0.0 | 0.76 Other | | 0.03735 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40399e+06 ave 1.40399e+06 max 1.40399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403987 Ave neighs/atom = 350.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885021477264, Press = 6.12109207984081 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 334.63023 -123130.3 0 -122957.32 738.38967 58389.655 24000 331.09283 -123132.34 0 -122961.2 4265.6266 58381.452 Loop time of 30.9092 on 1 procs for 1000 steps with 4000 atoms Performance: 2.795 ns/day, 8.586 hours/ns, 32.353 timesteps/s 48.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.5 | 30.5 | 30.5 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12969 | 0.12969 | 0.12969 | 0.0 | 0.42 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.23832 | 0.23832 | 0.23832 | 0.0 | 0.77 Other | | 0.04096 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403889 Ave neighs/atom = 350.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886900522528, Press = 3.87434951461722 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 331.09283 -123132.34 0 -122961.2 4265.6266 58381.452 25000 331.2339 -123127.86 0 -122956.65 1602.3814 58388.544 Loop time of 33.3055 on 1 procs for 1000 steps with 4000 atoms Performance: 2.594 ns/day, 9.252 hours/ns, 30.025 timesteps/s 48.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.865 | 32.865 | 32.865 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096269 | 0.096269 | 0.096269 | 0.0 | 0.29 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.30865 | 0.30865 | 0.30865 | 0.0 | 0.93 Other | | 0.03507 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404053 Ave neighs/atom = 351.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862130539686, Press = 1.48314114919897 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 331.2339 -123127.86 0 -122956.65 1602.3814 58388.544 26000 332.44446 -123132.36 0 -122960.52 -8869.2498 58409.351 Loop time of 33.5428 on 1 procs for 1000 steps with 4000 atoms Performance: 2.576 ns/day, 9.317 hours/ns, 29.813 timesteps/s 48.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.132 | 33.132 | 33.132 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13078 | 0.13078 | 0.13078 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22521 | 0.22521 | 0.22521 | 0.0 | 0.67 Other | | 0.05468 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40424e+06 ave 1.40424e+06 max 1.40424e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404238 Ave neighs/atom = 351.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.815406535137, Press = 1.48035410198738 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 332.44446 -123132.36 0 -122960.52 -8869.2498 58409.351 27000 327.9423 -123134.22 0 -122964.7 -804.11538 58391.668 Loop time of 30.9426 on 1 procs for 1000 steps with 4000 atoms Performance: 2.792 ns/day, 8.595 hours/ns, 32.318 timesteps/s 47.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.511 | 30.511 | 30.511 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15215 | 0.15215 | 0.15215 | 0.0 | 0.49 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.25793 | 0.25793 | 0.25793 | 0.0 | 0.83 Other | | 0.02121 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404107 Ave neighs/atom = 351.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83087512098, Press = 5.31145730484659 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 327.9423 -123134.22 0 -122964.7 -804.11538 58391.668 28000 337.258 -123131.05 0 -122956.72 5116.3951 58380.267 Loop time of 32.3331 on 1 procs for 1000 steps with 4000 atoms Performance: 2.672 ns/day, 8.981 hours/ns, 30.928 timesteps/s 48.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.867 | 31.867 | 31.867 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21555 | 0.21555 | 0.21555 | 0.0 | 0.67 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21691 | 0.21691 | 0.21691 | 0.0 | 0.67 Other | | 0.03369 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404072 Ave neighs/atom = 351.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.768843268291, Press = 3.63821034650206 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 337.258 -123131.05 0 -122956.72 5116.3951 58380.267 29000 327.44378 -123135.25 0 -122965.99 -4038.4237 58398.179 Loop time of 33.4247 on 1 procs for 1000 steps with 4000 atoms Performance: 2.585 ns/day, 9.285 hours/ns, 29.918 timesteps/s 47.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.003 | 33.003 | 33.003 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11024 | 0.11024 | 0.11024 | 0.0 | 0.33 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.27645 | 0.27645 | 0.27645 | 0.0 | 0.83 Other | | 0.03472 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40395e+06 ave 1.40395e+06 max 1.40395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403948 Ave neighs/atom = 350.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.711059568868, Press = 1.25178514941634 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 327.44378 -123135.25 0 -122965.99 -4038.4237 58398.179 30000 335.37046 -123130.32 0 -122956.96 -6077.3529 58404.196 Loop time of 26.9671 on 1 procs for 1000 steps with 4000 atoms Performance: 3.204 ns/day, 7.491 hours/ns, 37.082 timesteps/s 57.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.594 | 26.594 | 26.594 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090436 | 0.090436 | 0.090436 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.2491 | 0.2491 | 0.2491 | 0.0 | 0.92 Other | | 0.03348 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403976 Ave neighs/atom = 350.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.703520844102, Press = 1.7644954450545 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 335.37046 -123130.32 0 -122956.96 -6077.3529 58404.196 31000 330.73489 -123133.78 0 -122962.82 -982.2115 58392.156 Loop time of 24.4203 on 1 procs for 1000 steps with 4000 atoms Performance: 3.538 ns/day, 6.783 hours/ns, 40.950 timesteps/s 60.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.144 | 24.144 | 24.144 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12665 | 0.12665 | 0.12665 | 0.0 | 0.52 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12884 | 0.12884 | 0.12884 | 0.0 | 0.53 Other | | 0.02084 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40391e+06 ave 1.40391e+06 max 1.40391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403910 Ave neighs/atom = 350.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.658438058236, Press = 3.49021236187677 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 330.73489 -123133.78 0 -122962.82 -982.2115 58392.156 32000 344.26993 -123133.07 0 -122955.11 5937.5316 58378.023 Loop time of 25.7814 on 1 procs for 1000 steps with 4000 atoms Performance: 3.351 ns/day, 7.162 hours/ns, 38.788 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 | 25.441 | 25.441 | 25.441 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086759 | 0.086759 | 0.086759 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23236 | 0.23236 | 0.23236 | 0.0 | 0.90 Other | | 0.02174 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404112 Ave neighs/atom = 351.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.681426930858, Press = 3.4570672711577 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 344.26993 -123133.07 0 -122955.11 5937.5316 58378.023 33000 329.84622 -123129.91 0 -122959.41 -1470.0505 58394.408 Loop time of 21.4588 on 1 procs for 1000 steps with 4000 atoms Performance: 4.026 ns/day, 5.961 hours/ns, 46.601 timesteps/s 70.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.176 | 21.176 | 21.176 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068121 | 0.068121 | 0.068121 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19336 | 0.19336 | 0.19336 | 0.0 | 0.90 Other | | 0.02132 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403891 Ave neighs/atom = 350.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.700073942554, Press = -0.320968304620112 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 329.84622 -123129.91 0 -122959.41 -1470.0505 58394.408 34000 335.61991 -123128.97 0 -122955.49 -4876.0093 58402.041 Loop time of 21.3311 on 1 procs for 1000 steps with 4000 atoms Performance: 4.050 ns/day, 5.925 hours/ns, 46.880 timesteps/s 69.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.08 | 21.08 | 21.08 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064894 | 0.064894 | 0.064894 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14926 | 0.14926 | 0.14926 | 0.0 | 0.70 Other | | 0.03675 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40397e+06 ave 1.40397e+06 max 1.40397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403971 Ave neighs/atom = 350.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723841046604, Press = 2.04108595705953 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 335.61991 -123128.97 0 -122955.49 -4876.0093 58402.041 35000 326.60857 -123129.99 0 -122961.17 -2225.9765 58395.95 Loop time of 22.8456 on 1 procs for 1000 steps with 4000 atoms Performance: 3.782 ns/day, 6.346 hours/ns, 43.772 timesteps/s 68.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.561 | 22.561 | 22.561 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081975 | 0.081975 | 0.081975 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1656 | 0.1656 | 0.1656 | 0.0 | 0.72 Other | | 0.03725 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40429e+06 ave 1.40429e+06 max 1.40429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404286 Ave neighs/atom = 351.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.681996168413, Press = 2.81063513666459 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 326.60857 -123129.99 0 -122961.17 -2225.9765 58395.95 36000 339.92112 -123137.06 0 -122961.35 1202.2307 58386.773 Loop time of 24.0186 on 1 procs for 1000 steps with 4000 atoms Performance: 3.597 ns/day, 6.672 hours/ns, 41.634 timesteps/s 62.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.695 | 23.695 | 23.695 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10383 | 0.10383 | 0.10383 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19847 | 0.19847 | 0.19847 | 0.0 | 0.83 Other | | 0.02137 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40421e+06 ave 1.40421e+06 max 1.40421e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404207 Ave neighs/atom = 351.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.679928174367, Press = 2.74255250678209 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 339.92112 -123137.06 0 -122961.35 1202.2307 58386.773 37000 336.77391 -123131.42 0 -122957.34 837.64706 58389.195 Loop time of 22.518 on 1 procs for 1000 steps with 4000 atoms Performance: 3.837 ns/day, 6.255 hours/ns, 44.409 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.209 | 22.209 | 22.209 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086412 | 0.086412 | 0.086412 | 0.0 | 0.38 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.2015 | 0.2015 | 0.2015 | 0.0 | 0.89 Other | | 0.02104 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404070 Ave neighs/atom = 351.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.62052072644, Press = 2.1431411907876 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 336.77391 -123131.42 0 -122957.34 837.64706 58389.195 38000 322.75619 -123129.06 0 -122962.22 -2035.7534 58395.669 Loop time of 19.6007 on 1 procs for 1000 steps with 4000 atoms Performance: 4.408 ns/day, 5.445 hours/ns, 51.019 timesteps/s 75.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.368 | 19.368 | 19.368 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080311 | 0.080311 | 0.080311 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13139 | 0.13139 | 0.13139 | 0.0 | 0.67 Other | | 0.02075 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40409e+06 ave 1.40409e+06 max 1.40409e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404091 Ave neighs/atom = 351.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.637033943498, Press = 2.48336671074001 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 322.75619 -123129.06 0 -122962.22 -2035.7534 58395.669 39000 339.76983 -123130.94 0 -122955.31 1883.4948 58387.175 Loop time of 20.8976 on 1 procs for 1000 steps with 4000 atoms Performance: 4.134 ns/day, 5.805 hours/ns, 47.852 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 | 20.669 | 20.669 | 20.669 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052571 | 0.052571 | 0.052571 | 0.0 | 0.25 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13909 | 0.13909 | 0.13909 | 0.0 | 0.67 Other | | 0.03674 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40416e+06 ave 1.40416e+06 max 1.40416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404162 Ave neighs/atom = 351.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.635581968743, Press = 2.64971329245605 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 339.76983 -123130.94 0 -122955.31 1883.4948 58387.175 40000 335.70992 -123133.68 0 -122960.15 3626.1465 58382.56 Loop time of 19.9488 on 1 procs for 1000 steps with 4000 atoms Performance: 4.331 ns/day, 5.541 hours/ns, 50.128 timesteps/s 79.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.62 | 19.62 | 19.62 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10858 | 0.10858 | 0.10858 | 0.0 | 0.54 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18236 | 0.18236 | 0.18236 | 0.0 | 0.91 Other | | 0.0378 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403979 Ave neighs/atom = 350.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.61796905443, Press = 2.73537288843469 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 335.70992 -123133.68 0 -122960.15 3626.1465 58382.56 41000 331.20822 -123128.72 0 -122957.51 6284.374 58378.289 Loop time of 21.0844 on 1 procs for 1000 steps with 4000 atoms Performance: 4.098 ns/day, 5.857 hours/ns, 47.428 timesteps/s 71.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.793 | 20.793 | 20.793 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06803 | 0.06803 | 0.06803 | 0.0 | 0.32 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.20171 | 0.20171 | 0.20171 | 0.0 | 0.96 Other | | 0.02157 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40422e+06 ave 1.40422e+06 max 1.40422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404225 Ave neighs/atom = 351.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.596452236126, Press = 1.49470263830939 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 331.20822 -123128.72 0 -122957.51 6284.374 58378.289 42000 328.66937 -123135.28 0 -122965.39 -14384.222 58420.119 Loop time of 21.3646 on 1 procs for 1000 steps with 4000 atoms Performance: 4.044 ns/day, 5.935 hours/ns, 46.806 timesteps/s 74.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.141 | 21.141 | 21.141 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054277 | 0.054277 | 0.054277 | 0.0 | 0.25 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.14763 | 0.14763 | 0.14763 | 0.0 | 0.69 Other | | 0.02145 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403929 Ave neighs/atom = 350.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.55127388274, Press = -0.101952405364826 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 328.66937 -123135.28 0 -122965.39 -14384.222 58420.119 43000 334.44574 -123132.54 0 -122959.66 -2110.2948 58395.056 Loop time of 20.839 on 1 procs for 1000 steps with 4000 atoms Performance: 4.146 ns/day, 5.789 hours/ns, 47.987 timesteps/s 71.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.605 | 20.605 | 20.605 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067188 | 0.067188 | 0.067188 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14661 | 0.14661 | 0.14661 | 0.0 | 0.70 Other | | 0.0205 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40415e+06 ave 1.40415e+06 max 1.40415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404152 Ave neighs/atom = 351.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.552147280125, Press = 2.17235611016173 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 334.44574 -123132.54 0 -122959.66 -2110.2948 58395.056 44000 331.17246 -123130.18 0 -122959 5159.5662 58380.289 Loop time of 21.1521 on 1 procs for 1000 steps with 4000 atoms Performance: 4.085 ns/day, 5.876 hours/ns, 47.277 timesteps/s 70.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.869 | 20.869 | 20.869 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090599 | 0.090599 | 0.090599 | 0.0 | 0.43 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15551 | 0.15551 | 0.15551 | 0.0 | 0.74 Other | | 0.03737 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40428e+06 ave 1.40428e+06 max 1.40428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404283 Ave neighs/atom = 351.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.531503607118, Press = 2.68116657844732 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 331.17246 -123130.18 0 -122959 5159.5662 58380.289 45000 330.01035 -123130.13 0 -122959.55 1697.0256 58387.616 Loop time of 18.3769 on 1 procs for 1000 steps with 4000 atoms Performance: 4.702 ns/day, 5.105 hours/ns, 54.416 timesteps/s 82.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.05 | 18.05 | 18.05 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073846 | 0.073846 | 0.073846 | 0.0 | 0.40 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21659 | 0.21659 | 0.21659 | 0.0 | 1.18 Other | | 0.03643 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403888 Ave neighs/atom = 350.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.560325151236, Press = 1.0999967979968 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 330.01035 -123130.13 0 -122959.55 1697.0256 58387.616 46000 334.72739 -123127.8 0 -122954.78 -5848.3878 58404.48 Loop time of 16.9655 on 1 procs for 1000 steps with 4000 atoms Performance: 5.093 ns/day, 4.713 hours/ns, 58.943 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 | 16.736 | 16.736 | 16.736 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054764 | 0.054764 | 0.054764 | 0.0 | 0.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13721 | 0.13721 | 0.13721 | 0.0 | 0.81 Other | | 0.03794 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404047 Ave neighs/atom = 351.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.594697743923, Press = 1.3045818272955 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 334.72739 -123127.8 0 -122954.78 -5848.3878 58404.48 47000 335.25652 -123133.03 0 -122959.73 -361.83188 58391.164 Loop time of 16.7847 on 1 procs for 1000 steps with 4000 atoms Performance: 5.148 ns/day, 4.662 hours/ns, 59.578 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 | 16.573 | 16.573 | 16.573 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053199 | 0.053199 | 0.053199 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13735 | 0.13735 | 0.13735 | 0.0 | 0.82 Other | | 0.02072 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40423e+06 ave 1.40423e+06 max 1.40423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404229 Ave neighs/atom = 351.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.612079981373, Press = 2.35354984042889 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 335.25652 -123133.03 0 -122959.73 -361.83188 58391.164 48000 333.45372 -123129.88 0 -122957.51 9830.424 58370.499 Loop time of 15.4087 on 1 procs for 1000 steps with 4000 atoms Performance: 5.607 ns/day, 4.280 hours/ns, 64.898 timesteps/s 97.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.215 | 15.215 | 15.215 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051522 | 0.051522 | 0.051522 | 0.0 | 0.33 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12095 | 0.12095 | 0.12095 | 0.0 | 0.78 Other | | 0.02116 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403934 Ave neighs/atom = 350.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.643664726506, Press = 2.32226107435515 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 333.45372 -123129.88 0 -122957.51 9830.424 58370.499 49000 343.35192 -123128.29 0 -122950.8 2259.9106 58387.269 Loop time of 16.3284 on 1 procs for 1000 steps with 4000 atoms Performance: 5.291 ns/day, 4.536 hours/ns, 61.243 timesteps/s 88.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.141 | 16.141 | 16.141 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049685 | 0.049685 | 0.049685 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11632 | 0.11632 | 0.11632 | 0.0 | 0.71 Other | | 0.02097 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40413e+06 ave 1.40413e+06 max 1.40413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404133 Ave neighs/atom = 351.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.655028696014, Press = 0.808276542201082 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 343.35192 -123128.29 0 -122950.8 2259.9106 58387.269 50000 334.70828 -123132.77 0 -122959.76 -4048.8801 58399.087 Loop time of 18.4668 on 1 procs for 1000 steps with 4000 atoms Performance: 4.679 ns/day, 5.130 hours/ns, 54.151 timesteps/s 81.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.206 | 18.206 | 18.206 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071838 | 0.071838 | 0.071838 | 0.0 | 0.39 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16391 | 0.16391 | 0.16391 | 0.0 | 0.89 Other | | 0.02524 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40418e+06 ave 1.40418e+06 max 1.40418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404181 Ave neighs/atom = 351.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.709635945673, Press = 1.24836150173038 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 334.70828 -123132.77 0 -122959.76 -4048.8801 58399.087 51000 337.33156 -123126.64 0 -122952.27 2419.3282 58387.383 Loop time of 16.9704 on 1 procs for 1000 steps with 4000 atoms Performance: 5.091 ns/day, 4.714 hours/ns, 58.926 timesteps/s 87.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.746 | 16.746 | 16.746 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056934 | 0.056934 | 0.056934 | 0.0 | 0.34 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.13434 | 0.13434 | 0.13434 | 0.0 | 0.79 Other | | 0.03325 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404071 Ave neighs/atom = 351.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.751277368495, Press = 2.1932932039232 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 337.33156 -123126.64 0 -122952.27 2419.3282 58387.383 52000 330.17739 -123128.31 0 -122957.64 2999.2038 58385.42 Loop time of 18.6839 on 1 procs for 1000 steps with 4000 atoms Performance: 4.624 ns/day, 5.190 hours/ns, 53.522 timesteps/s 80.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.445 | 18.445 | 18.445 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066525 | 0.066525 | 0.066525 | 0.0 | 0.36 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.14562 | 0.14562 | 0.14562 | 0.0 | 0.78 Other | | 0.02667 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40422e+06 ave 1.40422e+06 max 1.40422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404218 Ave neighs/atom = 351.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.749251057484, Press = 1.3301526528555 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 330.17739 -123128.31 0 -122957.64 2999.2038 58385.42 53000 329.8893 -123136.11 0 -122965.59 3438.9441 58382.009 Loop time of 18.5197 on 1 procs for 1000 steps with 4000 atoms Performance: 4.665 ns/day, 5.144 hours/ns, 53.997 timesteps/s 81.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.27 | 18.27 | 18.27 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051694 | 0.051694 | 0.051694 | 0.0 | 0.28 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17752 | 0.17752 | 0.17752 | 0.0 | 0.96 Other | | 0.0209 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40422e+06 ave 1.40422e+06 max 1.40422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404219 Ave neighs/atom = 351.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.727075826973, Press = 1.29648372425581 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 329.8893 -123136.11 0 -122965.59 3438.9441 58382.009 54000 334.0017 -123130.59 0 -122957.94 -9751.4575 58411.849 Loop time of 17.0482 on 1 procs for 1000 steps with 4000 atoms Performance: 5.068 ns/day, 4.736 hours/ns, 58.657 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 | 16.81 | 16.81 | 16.81 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065417 | 0.065417 | 0.065417 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13215 | 0.13215 | 0.13215 | 0.0 | 0.78 Other | | 0.04082 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40415e+06 ave 1.40415e+06 max 1.40415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404150 Ave neighs/atom = 351.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.714065023174, Press = 0.767010823464502 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 334.0017 -123130.59 0 -122957.94 -9751.4575 58411.849 55000 325.79249 -123128.01 0 -122959.61 1946.9017 58387.676 Loop time of 18.3162 on 1 procs for 1000 steps with 4000 atoms Performance: 4.717 ns/day, 5.088 hours/ns, 54.597 timesteps/s 80.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.068 | 18.068 | 18.068 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060756 | 0.060756 | 0.060756 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15833 | 0.15833 | 0.15833 | 0.0 | 0.86 Other | | 0.02924 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404024 Ave neighs/atom = 351.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.67954103503, Press = 2.59985921973073 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 325.79249 -123128.01 0 -122959.61 1946.9017 58387.676 56000 331.32718 -123131.93 0 -122960.66 8337.0993 58373 Loop time of 17.8601 on 1 procs for 1000 steps with 4000 atoms Performance: 4.838 ns/day, 4.961 hours/ns, 55.991 timesteps/s 83.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.658 | 17.658 | 17.658 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051338 | 0.051338 | 0.051338 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13039 | 0.13039 | 0.13039 | 0.0 | 0.73 Other | | 0.02054 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40412e+06 ave 1.40412e+06 max 1.40412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404116 Ave neighs/atom = 351.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.70166939901, Press = 1.7197138550571 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 331.32718 -123131.93 0 -122960.66 8337.0993 58373 57000 335.5301 -123129.44 0 -122956.01 1569.1661 58388.198 Loop time of 14.7528 on 1 procs for 1000 steps with 4000 atoms Performance: 5.857 ns/day, 4.098 hours/ns, 67.784 timesteps/s 94.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.568 | 14.568 | 14.568 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046808 | 0.046808 | 0.046808 | 0.0 | 0.32 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.10832 | 0.10832 | 0.10832 | 0.0 | 0.73 Other | | 0.02916 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404067 Ave neighs/atom = 351.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.715958499631, Press = 0.658447585238822 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 335.5301 -123129.44 0 -122956.01 1569.1661 58388.198 58000 328.97438 -123131.26 0 -122961.21 -1185.0053 58393.282 Loop time of 14.9045 on 1 procs for 1000 steps with 4000 atoms Performance: 5.797 ns/day, 4.140 hours/ns, 67.094 timesteps/s 95.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.695 | 14.695 | 14.695 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057197 | 0.057197 | 0.057197 | 0.0 | 0.38 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.13288 | 0.13288 | 0.13288 | 0.0 | 0.89 Other | | 0.01984 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40418e+06 ave 1.40418e+06 max 1.40418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404184 Ave neighs/atom = 351.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.720467619809, Press = 1.18788987893915 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 328.97438 -123131.26 0 -122961.21 -1185.0053 58393.282 59000 330.51257 -123129.06 0 -122958.21 4005.6034 58383.027 Loop time of 16.8921 on 1 procs for 1000 steps with 4000 atoms Performance: 5.115 ns/day, 4.692 hours/ns, 59.199 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 | 16.685 | 16.685 | 16.685 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048303 | 0.048303 | 0.048303 | 0.0 | 0.29 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13879 | 0.13879 | 0.13879 | 0.0 | 0.82 Other | | 0.02027 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4042e+06 ave 1.4042e+06 max 1.4042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404198 Ave neighs/atom = 351.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.729054337121, Press = 1.75156948165387 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 330.51257 -123129.06 0 -122958.21 4005.6034 58383.027 60000 325.98448 -123127.67 0 -122959.16 3162.4196 58385.234 Loop time of 15.5468 on 1 procs for 1000 steps with 4000 atoms Performance: 5.557 ns/day, 4.319 hours/ns, 64.322 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 | 15.36 | 15.36 | 15.36 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048594 | 0.048594 | 0.048594 | 0.0 | 0.31 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.11857 | 0.11857 | 0.11857 | 0.0 | 0.76 Other | | 0.02004 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40412e+06 ave 1.40412e+06 max 1.40412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404123 Ave neighs/atom = 351.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.695327306474, Press = 0.872244578147444 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 325.98448 -123127.67 0 -122959.16 3162.4196 58385.234 61000 337.95927 -123135.75 0 -122961.06 -1560.9219 58392.981 Loop time of 14.3683 on 1 procs for 1000 steps with 4000 atoms Performance: 6.013 ns/day, 3.991 hours/ns, 69.597 timesteps/s 97.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.189 | 14.189 | 14.189 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047942 | 0.047942 | 0.047942 | 0.0 | 0.33 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11143 | 0.11143 | 0.11143 | 0.0 | 0.78 Other | | 0.01997 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403945 Ave neighs/atom = 350.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.699016007834, Press = 0.790243144917041 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 337.95927 -123135.75 0 -122961.06 -1560.9219 58392.981 62000 333.95151 -123128.82 0 -122956.2 -681.84723 58393.203 Loop time of 14.3281 on 1 procs for 1000 steps with 4000 atoms Performance: 6.030 ns/day, 3.980 hours/ns, 69.793 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 | 14.148 | 14.148 | 14.148 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048347 | 0.048347 | 0.048347 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11187 | 0.11187 | 0.11187 | 0.0 | 0.78 Other | | 0.01978 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40418e+06 ave 1.40418e+06 max 1.40418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404175 Ave neighs/atom = 351.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.732560811851, Press = 0.780361187039372 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 333.95151 -123128.82 0 -122956.2 -681.84723 58393.203 63000 331.8088 -123130.17 0 -122958.65 949.98736 58389.176 Loop time of 14.3398 on 1 procs for 1000 steps with 4000 atoms Performance: 6.025 ns/day, 3.983 hours/ns, 69.736 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 | 14.156 | 14.156 | 14.156 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049703 | 0.049703 | 0.049703 | 0.0 | 0.35 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.11378 | 0.11378 | 0.11378 | 0.0 | 0.79 Other | | 0.02055 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40419e+06 ave 1.40419e+06 max 1.40419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404189 Ave neighs/atom = 351.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.741880485732, Press = 1.4083634387763 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 331.8088 -123130.17 0 -122958.65 949.98736 58389.176 64000 331.8786 -123128.04 0 -122956.48 1388.8363 58388.973 Loop time of 14.2806 on 1 procs for 1000 steps with 4000 atoms Performance: 6.050 ns/day, 3.967 hours/ns, 70.025 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.1 | 14.1 | 14.1 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048036 | 0.048036 | 0.048036 | 0.0 | 0.34 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.1126 | 0.1126 | 0.1126 | 0.0 | 0.79 Other | | 0.02021 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40403e+06 ave 1.40403e+06 max 1.40403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404032 Ave neighs/atom = 351.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.788762939145, Press = 0.763552068528339 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 331.8786 -123128.04 0 -122956.48 1388.8363 58388.973 65000 329.82931 -123131.79 0 -122961.3 -4903.4381 58401.172 Loop time of 14.2957 on 1 procs for 1000 steps with 4000 atoms Performance: 6.044 ns/day, 3.971 hours/ns, 69.951 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.115 | 14.115 | 14.115 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048113 | 0.048113 | 0.048113 | 0.0 | 0.34 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.113 | 0.113 | 0.113 | 0.0 | 0.79 Other | | 0.01985 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40419e+06 ave 1.40419e+06 max 1.40419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404191 Ave neighs/atom = 351.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79592160579, Press = 0.569284241596308 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 329.82931 -123131.79 0 -122961.3 -4903.4381 58401.172 66000 335.50328 -123128.18 0 -122954.76 -4157.6817 58400.777 Loop time of 14.3143 on 1 procs for 1000 steps with 4000 atoms Performance: 6.036 ns/day, 3.976 hours/ns, 69.860 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.133 | 14.133 | 14.133 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048578 | 0.048578 | 0.048578 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11327 | 0.11327 | 0.11327 | 0.0 | 0.79 Other | | 0.01987 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404025 Ave neighs/atom = 351.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807360295646, Press = 1.24167162351584 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 335.50328 -123128.18 0 -122954.76 -4157.6817 58400.777 67000 337.89112 -123132.67 0 -122958.01 6639.5765 58376.563 Loop time of 14.3836 on 1 procs for 1000 steps with 4000 atoms Performance: 6.007 ns/day, 3.995 hours/ns, 69.524 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.2 | 14.2 | 14.2 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048489 | 0.048489 | 0.048489 | 0.0 | 0.34 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.11466 | 0.11466 | 0.11466 | 0.0 | 0.80 Other | | 0.02006 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40399e+06 ave 1.40399e+06 max 1.40399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403987 Ave neighs/atom = 350.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.798060154611, Press = 1.76844845553075 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 337.89112 -123132.67 0 -122958.01 6639.5765 58376.563 68000 338.7146 -123134.2 0 -122959.12 4351.4576 58380.927 Loop time of 14.0301 on 1 procs for 1000 steps with 4000 atoms Performance: 6.158 ns/day, 3.897 hours/ns, 71.275 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.852 | 13.852 | 13.852 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047441 | 0.047441 | 0.047441 | 0.0 | 0.34 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11094 | 0.11094 | 0.11094 | 0.0 | 0.79 Other | | 0.02012 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40414e+06 ave 1.40414e+06 max 1.40414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404137 Ave neighs/atom = 351.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.78427541537, Press = 0.26209207215315 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 338.7146 -123134.2 0 -122959.12 4351.4576 58380.927 69000 333.94071 -123131.84 0 -122959.22 -5315.5968 58402.035 Loop time of 13.7354 on 1 procs for 1000 steps with 4000 atoms Performance: 6.290 ns/day, 3.815 hours/ns, 72.805 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.564 | 13.564 | 13.564 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045529 | 0.045529 | 0.045529 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10605 | 0.10605 | 0.10605 | 0.0 | 0.77 Other | | 0.02008 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404015 Ave neighs/atom = 351.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.752434519266, Press = 0.435766355772605 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 333.94071 -123131.84 0 -122959.22 -5315.5968 58402.035 70000 327.3451 -123131.88 0 -122962.67 -3557.3392 58398.159 Loop time of 14.4043 on 1 procs for 1000 steps with 4000 atoms Performance: 5.998 ns/day, 4.001 hours/ns, 69.424 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 | 14.212 | 14.212 | 14.212 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045996 | 0.045996 | 0.045996 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11644 | 0.11644 | 0.11644 | 0.0 | 0.81 Other | | 0.0295 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40415e+06 ave 1.40415e+06 max 1.40415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404150 Ave neighs/atom = 351.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.75112746408, Press = 1.25871407032682 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 327.3451 -123131.88 0 -122962.67 -3557.3392 58398.159 71000 334.80234 -123132.1 0 -122959.04 686.44398 58389.239 Loop time of 15.9614 on 1 procs for 1000 steps with 4000 atoms Performance: 5.413 ns/day, 4.434 hours/ns, 62.651 timesteps/s 89.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.756 | 15.756 | 15.756 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048849 | 0.048849 | 0.048849 | 0.0 | 0.31 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13596 | 0.13596 | 0.13596 | 0.0 | 0.85 Other | | 0.02013 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4043e+06 ave 1.4043e+06 max 1.4043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404301 Ave neighs/atom = 351.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.727685263824, Press = 1.29825064808041 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 334.80234 -123132.1 0 -122959.04 686.44398 58389.239 72000 329.16365 -123131.62 0 -122961.48 2547.3987 58385.349 Loop time of 16.0283 on 1 procs for 1000 steps with 4000 atoms Performance: 5.390 ns/day, 4.452 hours/ns, 62.390 timesteps/s 92.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.81 | 15.81 | 15.81 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051718 | 0.051718 | 0.051718 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14524 | 0.14524 | 0.14524 | 0.0 | 0.91 Other | | 0.02132 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40416e+06 ave 1.40416e+06 max 1.40416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404164 Ave neighs/atom = 351.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.736864231811, Press = 0.624116692389433 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 329.16365 -123131.62 0 -122961.48 2547.3987 58385.349 73000 330.64025 -123127.76 0 -122956.85 -8900.5108 58410.825 Loop time of 15.5066 on 1 procs for 1000 steps with 4000 atoms Performance: 5.572 ns/day, 4.307 hours/ns, 64.489 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 | 15.305 | 15.305 | 15.305 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053739 | 0.053739 | 0.053739 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12704 | 0.12704 | 0.12704 | 0.0 | 0.82 Other | | 0.02084 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404068 Ave neighs/atom = 351.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.736943927638, Press = 0.616684474439208 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 330.64025 -123127.76 0 -122956.85 -8900.5108 58410.825 74000 329.08284 -123134.35 0 -122964.24 -5247.9251 58401.035 Loop time of 15.4305 on 1 procs for 1000 steps with 4000 atoms Performance: 5.599 ns/day, 4.286 hours/ns, 64.807 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 | 15.228 | 15.228 | 15.228 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053017 | 0.053017 | 0.053017 | 0.0 | 0.34 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12815 | 0.12815 | 0.12815 | 0.0 | 0.83 Other | | 0.02112 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40414e+06 ave 1.40414e+06 max 1.40414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404143 Ave neighs/atom = 351.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.730609992439, Press = 1.52614722369508 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 329.08284 -123134.35 0 -122964.24 -5247.9251 58401.035 75000 338.17548 -123132.81 0 -122958.01 2450.2867 58385.427 Loop time of 15.5391 on 1 procs for 1000 steps with 4000 atoms Performance: 5.560 ns/day, 4.316 hours/ns, 64.354 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 | 15.337 | 15.337 | 15.337 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053612 | 0.053612 | 0.053612 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12676 | 0.12676 | 0.12676 | 0.0 | 0.82 Other | | 0.0216 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40416e+06 ave 1.40416e+06 max 1.40416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404164 Ave neighs/atom = 351.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.719671154037, Press = 1.02191736285741 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 338.17548 -123132.81 0 -122958.01 2450.2867 58385.427 76000 328.40593 -123133.37 0 -122963.61 -1288.1613 58392.931 Loop time of 15.6571 on 1 procs for 1000 steps with 4000 atoms Performance: 5.518 ns/day, 4.349 hours/ns, 63.869 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 | 15.456 | 15.456 | 15.456 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053305 | 0.053305 | 0.053305 | 0.0 | 0.34 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12753 | 0.12753 | 0.12753 | 0.0 | 0.81 Other | | 0.02065 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404008 Ave neighs/atom = 351.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.701981484164, Press = 0.609249833859701 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 328.40593 -123133.37 0 -122963.61 -1288.1613 58392.931 77000 330.8119 -123130.32 0 -122959.32 -4371.3384 58400.438 Loop time of 15.6494 on 1 procs for 1000 steps with 4000 atoms Performance: 5.521 ns/day, 4.347 hours/ns, 63.900 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 | 15.445 | 15.445 | 15.445 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054382 | 0.054382 | 0.054382 | 0.0 | 0.35 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12924 | 0.12924 | 0.12924 | 0.0 | 0.83 Other | | 0.0212 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40409e+06 ave 1.40409e+06 max 1.40409e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404087 Ave neighs/atom = 351.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.712719888559, Press = 0.824128442782327 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 330.8119 -123130.32 0 -122959.32 -4371.3384 58400.438 78000 332.45317 -123131.16 0 -122959.31 -2480.8944 58396.223 Loop time of 15.7446 on 1 procs for 1000 steps with 4000 atoms Performance: 5.488 ns/day, 4.373 hours/ns, 63.514 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 | 15.538 | 15.538 | 15.538 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05387 | 0.05387 | 0.05387 | 0.0 | 0.34 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13153 | 0.13153 | 0.13153 | 0.0 | 0.84 Other | | 0.02102 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404108 Ave neighs/atom = 351.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.698690486322, Press = 1.72590317294459 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 332.45317 -123131.16 0 -122959.31 -2480.8944 58396.223 79000 339.84691 -123131.61 0 -122955.94 6679.5208 58376.86 Loop time of 16.6434 on 1 procs for 1000 steps with 4000 atoms Performance: 5.191 ns/day, 4.623 hours/ns, 60.084 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 | 16.427 | 16.427 | 16.427 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053983 | 0.053983 | 0.053983 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14079 | 0.14079 | 0.14079 | 0.0 | 0.85 Other | | 0.02129 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40417e+06 ave 1.40417e+06 max 1.40417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404171 Ave neighs/atom = 351.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.678062266683, Press = 1.41542574236516 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 339.84691 -123131.61 0 -122955.94 6679.5208 58376.86 80000 330.06522 -123134.05 0 -122963.44 1120.9499 58387.612 Loop time of 21.9497 on 1 procs for 1000 steps with 4000 atoms Performance: 3.936 ns/day, 6.097 hours/ns, 45.559 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 | 21.665 | 21.665 | 21.665 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067374 | 0.067374 | 0.067374 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.19608 | 0.19608 | 0.19608 | 0.0 | 0.89 Other | | 0.02136 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4042e+06 ave 1.4042e+06 max 1.4042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404198 Ave neighs/atom = 351.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.664990452072, Press = 0.634738896275673 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 330.06522 -123134.05 0 -122963.44 1120.9499 58387.612 81000 333.75094 -123129.34 0 -122956.82 -5585.441 58403.353 Loop time of 25.1786 on 1 procs for 1000 steps with 4000 atoms Performance: 3.431 ns/day, 6.994 hours/ns, 39.716 timesteps/s 58.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.901 | 24.901 | 24.901 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075469 | 0.075469 | 0.075469 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18091 | 0.18091 | 0.18091 | 0.0 | 0.72 Other | | 0.02086 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4041e+06 ave 1.4041e+06 max 1.4041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404103 Ave neighs/atom = 351.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.639473386506, Press = 0.933696775255227 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 333.75094 -123129.34 0 -122956.82 -5585.441 58403.353 82000 329.97253 -123134.85 0 -122964.29 -1209.6171 58392.359 Loop time of 24.8798 on 1 procs for 1000 steps with 4000 atoms Performance: 3.473 ns/day, 6.911 hours/ns, 40.193 timesteps/s 62.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.639 | 24.639 | 24.639 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066014 | 0.066014 | 0.066014 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15357 | 0.15357 | 0.15357 | 0.0 | 0.62 Other | | 0.0216 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404014 Ave neighs/atom = 351.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.635042043601, Press = 1.14544601503083 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 329.97253 -123134.85 0 -122964.29 -1209.6171 58392.359 83000 341.2526 -123133.5 0 -122957.11 522.68593 58389.337 Loop time of 20.8627 on 1 procs for 1000 steps with 4000 atoms Performance: 4.141 ns/day, 5.795 hours/ns, 47.932 timesteps/s 69.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.557 | 20.557 | 20.557 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07427 | 0.07427 | 0.07427 | 0.0 | 0.36 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.21005 | 0.21005 | 0.21005 | 0.0 | 1.01 Other | | 0.02088 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4042e+06 ave 1.4042e+06 max 1.4042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404205 Ave neighs/atom = 351.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.621923591426, Press = 0.971844566567963 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 341.2526 -123133.5 0 -122957.11 522.68593 58389.337 84000 334.14188 -123132.24 0 -122959.52 359.9795 58389.875 Loop time of 21.209 on 1 procs for 1000 steps with 4000 atoms Performance: 4.074 ns/day, 5.891 hours/ns, 47.150 timesteps/s 68.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.991 | 20.991 | 20.991 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067645 | 0.067645 | 0.067645 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1297 | 0.1297 | 0.1297 | 0.0 | 0.61 Other | | 0.02084 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40391e+06 ave 1.40391e+06 max 1.40391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403908 Ave neighs/atom = 350.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.62122695953, Press = 0.902794617572089 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 334.14188 -123132.24 0 -122959.52 359.9795 58389.875 85000 337.6623 -123128.62 0 -122954.08 238.74469 58391.366 Loop time of 21.3437 on 1 procs for 1000 steps with 4000 atoms Performance: 4.048 ns/day, 5.929 hours/ns, 46.852 timesteps/s 70.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.039 | 21.039 | 21.039 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068554 | 0.068554 | 0.068554 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20732 | 0.20732 | 0.20732 | 0.0 | 0.97 Other | | 0.0291 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40379e+06 ave 1.40379e+06 max 1.40379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403789 Ave neighs/atom = 350.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.646883622091, Press = 1.22111158128676 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 337.6623 -123128.62 0 -122954.08 238.74469 58391.366 86000 335.55426 -123132.76 0 -122959.31 1205.6989 58387.948 Loop time of 22.8372 on 1 procs for 1000 steps with 4000 atoms Performance: 3.783 ns/day, 6.344 hours/ns, 43.788 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.492 | 22.492 | 22.492 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10674 | 0.10674 | 0.10674 | 0.0 | 0.47 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.18636 | 0.18636 | 0.18636 | 0.0 | 0.82 Other | | 0.05251 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40412e+06 ave 1.40412e+06 max 1.40412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404118 Ave neighs/atom = 351.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.662334445302, Press = 0.698387762458903 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 335.55426 -123132.76 0 -122959.31 1205.6989 58387.948 87000 336.75516 -123128.27 0 -122954.2 -927.87126 58393.903 Loop time of 16.7586 on 1 procs for 1000 steps with 4000 atoms Performance: 5.156 ns/day, 4.655 hours/ns, 59.671 timesteps/s 84.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.578 | 16.578 | 16.578 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048382 | 0.048382 | 0.048382 | 0.0 | 0.29 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11164 | 0.11164 | 0.11164 | 0.0 | 0.67 Other | | 0.02085 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40416e+06 ave 1.40416e+06 max 1.40416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404158 Ave neighs/atom = 351.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.693055987117, Press = 0.526154961691092 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 336.75516 -123128.27 0 -122954.2 -927.87126 58393.903 88000 325.71911 -123127.74 0 -122959.37 -3684.0795 58399.681 Loop time of 18.5361 on 1 procs for 1000 steps with 4000 atoms Performance: 4.661 ns/day, 5.149 hours/ns, 53.949 timesteps/s 77.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.312 | 18.312 | 18.312 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050018 | 0.050018 | 0.050018 | 0.0 | 0.27 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15345 | 0.15345 | 0.15345 | 0.0 | 0.83 Other | | 0.02067 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40399e+06 ave 1.40399e+06 max 1.40399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403988 Ave neighs/atom = 350.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.699191161277, Press = 0.813571874915943 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 325.71911 -123127.74 0 -122959.37 -3684.0795 58399.681 89000 335.22925 -123132.46 0 -122959.17 6404.3087 58376.999 Loop time of 19.2166 on 1 procs for 1000 steps with 4000 atoms Performance: 4.496 ns/day, 5.338 hours/ns, 52.038 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 | 18.982 | 18.982 | 18.982 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051006 | 0.051006 | 0.051006 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16271 | 0.16271 | 0.16271 | 0.0 | 0.85 Other | | 0.02128 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403899 Ave neighs/atom = 350.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.721510648542, Press = 1.53965680172529 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 335.22925 -123132.46 0 -122959.17 6404.3087 58376.999 90000 338.7685 -123129.14 0 -122954.02 7177.0132 58376.46 Loop time of 19.9018 on 1 procs for 1000 steps with 4000 atoms Performance: 4.341 ns/day, 5.528 hours/ns, 50.247 timesteps/s 78.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.615 | 19.615 | 19.615 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05283 | 0.05283 | 0.05283 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19725 | 0.19725 | 0.19725 | 0.0 | 0.99 Other | | 0.0369 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.404e+06 ave 1.404e+06 max 1.404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404002 Ave neighs/atom = 351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.725162803056, Press = 0.74312956698335 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 338.7685 -123129.14 0 -122954.02 7177.0132 58376.46 91000 327.54517 -123129.33 0 -122960.02 -2164.5815 58395.978 Loop time of 16.6783 on 1 procs for 1000 steps with 4000 atoms Performance: 5.180 ns/day, 4.633 hours/ns, 59.958 timesteps/s 92.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.478 | 16.478 | 16.478 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053092 | 0.053092 | 0.053092 | 0.0 | 0.32 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12611 | 0.12611 | 0.12611 | 0.0 | 0.76 Other | | 0.02108 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403930 Ave neighs/atom = 350.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.750847827262, Press = 0.701272179753712 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 327.54517 -123129.33 0 -122960.02 -2164.5815 58395.978 92000 339.61122 -123128.62 0 -122953.07 -4654.5526 58401.749 Loop time of 17.2552 on 1 procs for 1000 steps with 4000 atoms Performance: 5.007 ns/day, 4.793 hours/ns, 57.953 timesteps/s 90.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.994 | 16.994 | 16.994 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081681 | 0.081681 | 0.081681 | 0.0 | 0.47 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15837 | 0.15837 | 0.15837 | 0.0 | 0.92 Other | | 0.02158 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40388e+06 ave 1.40388e+06 max 1.40388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403878 Ave neighs/atom = 350.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773125730404, Press = 0.786878494729576 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 339.61122 -123128.62 0 -122953.07 -4654.5526 58401.749 93000 325.94355 -123126.44 0 -122957.95 3811.1403 58384.139 Loop time of 17.8555 on 1 procs for 1000 steps with 4000 atoms Performance: 4.839 ns/day, 4.960 hours/ns, 56.005 timesteps/s 86.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.623 | 17.623 | 17.623 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052658 | 0.052658 | 0.052658 | 0.0 | 0.29 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14506 | 0.14506 | 0.14506 | 0.0 | 0.81 Other | | 0.03489 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40426e+06 ave 1.40426e+06 max 1.40426e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404265 Ave neighs/atom = 351.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.78255165464, Press = 0.934689735543848 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 325.94355 -123126.44 0 -122957.95 3811.1403 58384.139 94000 331.32946 -123134.04 0 -122962.77 4403.0629 58380.672 Loop time of 17.4118 on 1 procs for 1000 steps with 4000 atoms Performance: 4.962 ns/day, 4.837 hours/ns, 57.432 timesteps/s 92.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.202 | 17.202 | 17.202 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055974 | 0.055974 | 0.055974 | 0.0 | 0.32 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13264 | 0.13264 | 0.13264 | 0.0 | 0.76 Other | | 0.02141 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40414e+06 ave 1.40414e+06 max 1.40414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404143 Ave neighs/atom = 351.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.783856665429, Press = 0.392322855068088 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 331.32946 -123134.04 0 -122962.77 4403.0629 58380.672 95000 329.9422 -123128.49 0 -122957.94 -7060.608 58406.656 Loop time of 17.7132 on 1 procs for 1000 steps with 4000 atoms Performance: 4.878 ns/day, 4.920 hours/ns, 56.455 timesteps/s 94.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.489 | 17.489 | 17.489 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05672 | 0.05672 | 0.05672 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1379 | 0.1379 | 0.1379 | 0.0 | 0.78 Other | | 0.02989 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404069 Ave neighs/atom = 351.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.785426069664, Press = 0.274808042516801 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 329.9422 -123128.49 0 -122957.94 -7060.608 58406.656 96000 327.97062 -123135.25 0 -122965.72 -5256.8793 58400.774 Loop time of 18.3579 on 1 procs for 1000 steps with 4000 atoms Performance: 4.706 ns/day, 5.099 hours/ns, 54.473 timesteps/s 83.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.114 | 18.114 | 18.114 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077938 | 0.077938 | 0.077938 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13167 | 0.13167 | 0.13167 | 0.0 | 0.72 Other | | 0.03382 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40385e+06 ave 1.40385e+06 max 1.40385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403850 Ave neighs/atom = 350.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.760640847922, Press = 0.990746319316671 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 327.97062 -123135.25 0 -122965.72 -5256.8793 58400.774 97000 339.58393 -123133.95 0 -122958.41 5414.883 58378.781 Loop time of 16.8067 on 1 procs for 1000 steps with 4000 atoms Performance: 5.141 ns/day, 4.669 hours/ns, 59.500 timesteps/s 92.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.576 | 16.576 | 16.576 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053689 | 0.053689 | 0.053689 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15574 | 0.15574 | 0.15574 | 0.0 | 0.93 Other | | 0.02119 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4041e+06 ave 1.4041e+06 max 1.4041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404097 Ave neighs/atom = 351.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.754408102371, Press = 1.07396241662446 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 339.58393 -123133.95 0 -122958.41 5414.883 58378.781 98000 326.07318 -123137.65 0 -122969.1 5081.6032 58378.053 Loop time of 16.8538 on 1 procs for 1000 steps with 4000 atoms Performance: 5.126 ns/day, 4.682 hours/ns, 59.334 timesteps/s 86.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.621 | 16.621 | 16.621 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050796 | 0.050796 | 0.050796 | 0.0 | 0.30 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15998 | 0.15998 | 0.15998 | 0.0 | 0.95 Other | | 0.02167 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4042e+06 ave 1.4042e+06 max 1.4042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404200 Ave neighs/atom = 351.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.738912960017, Press = 0.45499045676609 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 326.07318 -123137.65 0 -122969.1 5081.6032 58378.053 99000 331.38593 -123129.18 0 -122957.88 -2380.205 58396.582 Loop time of 18.3637 on 1 procs for 1000 steps with 4000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.455 timesteps/s 82.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.138 | 18.138 | 18.138 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067222 | 0.067222 | 0.067222 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.13733 | 0.13733 | 0.13733 | 0.0 | 0.75 Other | | 0.0208 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4041e+06 ave 1.4041e+06 max 1.4041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404103 Ave neighs/atom = 351.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.728549206261, Press = 0.602320708862272 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 331.38593 -123129.18 0 -122957.88 -2380.205 58396.582 100000 330.54543 -123135.11 0 -122964.24 -1797.5574 58393.495 Loop time of 16.4128 on 1 procs for 1000 steps with 4000 atoms Performance: 5.264 ns/day, 4.559 hours/ns, 60.928 timesteps/s 89.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.224 | 16.224 | 16.224 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050302 | 0.050302 | 0.050302 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11811 | 0.11811 | 0.11811 | 0.0 | 0.72 Other | | 0.02064 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4038e+06 ave 1.4038e+06 max 1.4038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403805 Ave neighs/atom = 350.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.713161252355, Press = 0.894169976482165 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 330.54543 -123135.11 0 -122964.24 -1797.5574 58393.495 101000 329.04687 -123131.38 0 -122961.29 2832.9498 58384.843 Loop time of 18.8143 on 1 procs for 1000 steps with 4000 atoms Performance: 4.592 ns/day, 5.226 hours/ns, 53.151 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 | 18.547 | 18.547 | 18.547 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068737 | 0.068737 | 0.068737 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17676 | 0.17676 | 0.17676 | 0.0 | 0.94 Other | | 0.0219 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40412e+06 ave 1.40412e+06 max 1.40412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404118 Ave neighs/atom = 351.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.721126280442, Press = 0.850857889781836 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 329.04687 -123131.38 0 -122961.29 2832.9498 58384.843 102000 342.39129 -123131.49 0 -122954.51 7268.2913 58375.685 Loop time of 18.7032 on 1 procs for 1000 steps with 4000 atoms Performance: 4.620 ns/day, 5.195 hours/ns, 53.467 timesteps/s 83.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.464 | 18.464 | 18.464 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053492 | 0.053492 | 0.053492 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16423 | 0.16423 | 0.16423 | 0.0 | 0.88 Other | | 0.02174 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40413e+06 ave 1.40413e+06 max 1.40413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404128 Ave neighs/atom = 351.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723359499177, Press = 0.288188355767056 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 342.39129 -123131.49 0 -122954.51 7268.2913 58375.685 103000 332.3875 -123129.97 0 -122958.16 -6467.0326 58405.086 Loop time of 16.484 on 1 procs for 1000 steps with 4000 atoms Performance: 5.241 ns/day, 4.579 hours/ns, 60.665 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 | 16.277 | 16.277 | 16.277 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064319 | 0.064319 | 0.064319 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.74 Other | | 0.02101 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40416e+06 ave 1.40416e+06 max 1.40416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404164 Ave neighs/atom = 351.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.717242320493, Press = 0.204040436495126 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 332.3875 -123129.97 0 -122958.16 -6467.0326 58405.086 104000 329.52017 -123128.71 0 -122958.38 -2104.9145 58396.119 Loop time of 16.6287 on 1 procs for 1000 steps with 4000 atoms Performance: 5.196 ns/day, 4.619 hours/ns, 60.137 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 | 16.434 | 16.434 | 16.434 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052104 | 0.052104 | 0.052104 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.73 Other | | 0.02086 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404071 Ave neighs/atom = 351.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.713942468721, Press = 0.907285530359446 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 329.52017 -123128.71 0 -122958.38 -2104.9145 58396.119 105000 330.07965 -123129.39 0 -122958.77 2564.9801 58386.045 Loop time of 17.3673 on 1 procs for 1000 steps with 4000 atoms Performance: 4.975 ns/day, 4.824 hours/ns, 57.580 timesteps/s 87.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.152 | 17.152 | 17.152 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051838 | 0.051838 | 0.051838 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14202 | 0.14202 | 0.14202 | 0.0 | 0.82 Other | | 0.02116 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4041e+06 ave 1.4041e+06 max 1.4041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404102 Ave neighs/atom = 351.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.716255839829, Press = 0.916582630066325 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 330.07965 -123129.39 0 -122958.77 2564.9801 58386.045 106000 339.13541 -123131.22 0 -122955.92 6044.8218 58378.284 Loop time of 17.6366 on 1 procs for 1000 steps with 4000 atoms Performance: 4.899 ns/day, 4.899 hours/ns, 56.700 timesteps/s 83.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.417 | 17.417 | 17.417 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04987 | 0.04987 | 0.04987 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14905 | 0.14905 | 0.14905 | 0.0 | 0.85 Other | | 0.02114 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404108 Ave neighs/atom = 351.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.737843023205, Press = 0.610261958846986 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 339.13541 -123131.22 0 -122955.92 6044.8218 58378.284 107000 333.08812 -123129.49 0 -122957.31 -5362.7838 58402.936 Loop time of 14.3888 on 1 procs for 1000 steps with 4000 atoms Performance: 6.005 ns/day, 3.997 hours/ns, 69.498 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 | 14.208 | 14.208 | 14.208 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048126 | 0.048126 | 0.048126 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11195 | 0.11195 | 0.11195 | 0.0 | 0.78 Other | | 0.02121 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404007 Ave neighs/atom = 351.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.747610390205, Press = 0.0244230671960324 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 333.08812 -123129.49 0 -122957.31 -5362.7838 58402.936 108000 332.24953 -123131.8 0 -122960.06 -4793.1685 58400.884 Loop time of 14.5818 on 1 procs for 1000 steps with 4000 atoms Performance: 5.925 ns/day, 4.051 hours/ns, 68.578 timesteps/s 96.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.401 | 14.401 | 14.401 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048249 | 0.048249 | 0.048249 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11239 | 0.11239 | 0.11239 | 0.0 | 0.77 Other | | 0.02009 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404047 Ave neighs/atom = 351.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773305429613, Press = 0.803727626417143 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 332.24953 -123131.8 0 -122960.06 -4793.1685 58400.884 109000 335.75486 -123132.46 0 -122958.91 5283.6323 58379.456 Loop time of 13.8543 on 1 procs for 1000 steps with 4000 atoms Performance: 6.236 ns/day, 3.848 hours/ns, 72.180 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 | 13.681 | 13.681 | 13.681 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046447 | 0.046447 | 0.046447 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10684 | 0.10684 | 0.10684 | 0.0 | 0.77 Other | | 0.02009 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40406e+06 ave 1.40406e+06 max 1.40406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404058 Ave neighs/atom = 351.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.786419896364, Press = 0.851607556065846 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 335.75486 -123132.46 0 -122958.91 5283.6323 58379.456 110000 328.31663 -123131.97 0 -122962.26 5369.8293 58379.275 Loop time of 16.4354 on 1 procs for 1000 steps with 4000 atoms Performance: 5.257 ns/day, 4.565 hours/ns, 60.844 timesteps/s 88.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.203 | 16.203 | 16.203 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065058 | 0.065058 | 0.065058 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14728 | 0.14728 | 0.14728 | 0.0 | 0.90 Other | | 0.02005 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403978 Ave neighs/atom = 350.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.804659368914, Press = 0.652506123354539 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 328.31663 -123131.97 0 -122962.26 5369.8293 58379.275 111000 338.6958 -123129.64 0 -122954.56 -768.44552 58393.206 Loop time of 17.5671 on 1 procs for 1000 steps with 4000 atoms Performance: 4.918 ns/day, 4.880 hours/ns, 56.924 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 | 17.343 | 17.343 | 17.343 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074806 | 0.074806 | 0.074806 | 0.0 | 0.43 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12823 | 0.12823 | 0.12823 | 0.0 | 0.73 Other | | 0.02063 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40416e+06 ave 1.40416e+06 max 1.40416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404158 Ave neighs/atom = 351.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.80910838883, Press = 0.614185290449618 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 338.6958 -123129.64 0 -122954.56 -768.44552 58393.206 112000 331.52243 -123131.75 0 -122960.38 -2476.1664 58395.988 Loop time of 21.1162 on 1 procs for 1000 steps with 4000 atoms Performance: 4.092 ns/day, 5.866 hours/ns, 47.357 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 | 20.865 | 20.865 | 20.865 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071507 | 0.071507 | 0.071507 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14549 | 0.14549 | 0.14549 | 0.0 | 0.69 Other | | 0.03382 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40409e+06 ave 1.40409e+06 max 1.40409e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404089 Ave neighs/atom = 351.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.801406809159, Press = 0.617646965360812 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 331.52243 -123131.75 0 -122960.38 -2476.1664 58395.988 113000 338.35201 -123132.31 0 -122957.41 8420.055 58372.873 Loop time of 18.5097 on 1 procs for 1000 steps with 4000 atoms Performance: 4.668 ns/day, 5.142 hours/ns, 54.026 timesteps/s 81.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.247 | 18.247 | 18.247 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068289 | 0.068289 | 0.068289 | 0.0 | 0.37 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.17405 | 0.17405 | 0.17405 | 0.0 | 0.94 Other | | 0.02066 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404009 Ave neighs/atom = 351.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.797266121665, Press = 0.9048435377401 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 338.35201 -123132.31 0 -122957.41 8420.055 58372.873 114000 325.18252 -123132.3 0 -122964.21 1137.6923 58388.07 Loop time of 18.1468 on 1 procs for 1000 steps with 4000 atoms Performance: 4.761 ns/day, 5.041 hours/ns, 55.106 timesteps/s 83.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.91 | 17.91 | 17.91 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064038 | 0.064038 | 0.064038 | 0.0 | 0.35 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14002 | 0.14002 | 0.14002 | 0.0 | 0.77 Other | | 0.0332 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40423e+06 ave 1.40423e+06 max 1.40423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404232 Ave neighs/atom = 351.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.786138726742, Press = 0.318972771673036 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 325.18252 -123132.3 0 -122964.21 1137.6923 58388.07 115000 332.15908 -123127.97 0 -122956.27 -7290.9225 58407.444 Loop time of 17.0216 on 1 procs for 1000 steps with 4000 atoms Performance: 5.076 ns/day, 4.728 hours/ns, 58.749 timesteps/s 83.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.801 | 16.801 | 16.801 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048122 | 0.048122 | 0.048122 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14022 | 0.14022 | 0.14022 | 0.0 | 0.82 Other | | 0.03192 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403890 Ave neighs/atom = 350.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.78006100743, Press = 0.225565818867769 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 332.15908 -123127.97 0 -122956.27 -7290.9225 58407.444 116000 336.13152 -123133 0 -122959.25 -5100.2475 58401.338 Loop time of 17.2939 on 1 procs for 1000 steps with 4000 atoms Performance: 4.996 ns/day, 4.804 hours/ns, 57.824 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 | 17.086 | 17.086 | 17.086 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050014 | 0.050014 | 0.050014 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12199 | 0.12199 | 0.12199 | 0.0 | 0.71 Other | | 0.03637 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403941 Ave neighs/atom = 350.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.784118347425, Press = 0.777921089001056 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 336.13152 -123133 0 -122959.25 -5100.2475 58401.338 117000 337.93787 -123133.59 0 -122958.91 2523.862 58384.969 Loop time of 18.15 on 1 procs for 1000 steps with 4000 atoms Performance: 4.760 ns/day, 5.042 hours/ns, 55.097 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 | 17.931 | 17.931 | 17.931 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068098 | 0.068098 | 0.068098 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13053 | 0.13053 | 0.13053 | 0.0 | 0.72 Other | | 0.0205 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40419e+06 ave 1.40419e+06 max 1.40419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404194 Ave neighs/atom = 351.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.808313045598, Press = 0.590215197573087 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 337.93787 -123133.59 0 -122958.91 2523.862 58384.969 118000 333.29694 -123129.85 0 -122957.56 -3.3369624 58391.366 Loop time of 19.0823 on 1 procs for 1000 steps with 4000 atoms Performance: 4.528 ns/day, 5.301 hours/ns, 52.405 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 | 18.805 | 18.805 | 18.805 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088925 | 0.088925 | 0.088925 | 0.0 | 0.47 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16046 | 0.16046 | 0.16046 | 0.0 | 0.84 Other | | 0.0276 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40406e+06 ave 1.40406e+06 max 1.40406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404061 Ave neighs/atom = 351.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.809789566367, Press = 0.399307231237144 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 333.29694 -123129.85 0 -122957.56 -3.3369624 58391.366 119000 331.30205 -123132.14 0 -122960.89 712.84933 58389.078 Loop time of 17.4884 on 1 procs for 1000 steps with 4000 atoms Performance: 4.940 ns/day, 4.858 hours/ns, 57.181 timesteps/s 84.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.282 | 17.282 | 17.282 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051809 | 0.051809 | 0.051809 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13357 | 0.13357 | 0.13357 | 0.0 | 0.76 Other | | 0.02109 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40412e+06 ave 1.40412e+06 max 1.40412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404118 Ave neighs/atom = 351.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806539499373, Press = 0.469501709836176 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 331.30205 -123132.14 0 -122960.89 712.84933 58389.078 120000 337.49337 -123130.39 0 -122955.94 -2777.476 58397.204 Loop time of 15.2785 on 1 procs for 1000 steps with 4000 atoms Performance: 5.655 ns/day, 4.244 hours/ns, 65.452 timesteps/s 95.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.044 | 15.044 | 15.044 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086097 | 0.086097 | 0.086097 | 0.0 | 0.56 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.12769 | 0.12769 | 0.12769 | 0.0 | 0.84 Other | | 0.02062 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40395e+06 ave 1.40395e+06 max 1.40395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403946 Ave neighs/atom = 350.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.803629181104, Press = 0.600633932933406 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 337.49337 -123130.39 0 -122955.94 -2777.476 58397.204 121000 327.07012 -123130.27 0 -122961.2 3313.0198 58384.088 Loop time of 20.7821 on 1 procs for 1000 steps with 4000 atoms Performance: 4.157 ns/day, 5.773 hours/ns, 48.118 timesteps/s 72.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.455 | 20.455 | 20.455 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082383 | 0.082383 | 0.082383 | 0.0 | 0.40 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.20805 | 0.20805 | 0.20805 | 0.0 | 1.00 Other | | 0.03639 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40392e+06 ave 1.40392e+06 max 1.40392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403916 Ave neighs/atom = 350.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.814038873489, Press = 0.865440876642353 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 327.07012 -123130.27 0 -122961.2 3313.0198 58384.088 122000 342.35607 -123131.51 0 -122954.54 4980.1141 58380.514 Loop time of 19.9901 on 1 procs for 1000 steps with 4000 atoms Performance: 4.322 ns/day, 5.553 hours/ns, 50.025 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 | 19.735 | 19.735 | 19.735 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092548 | 0.092548 | 0.092548 | 0.0 | 0.46 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14125 | 0.14125 | 0.14125 | 0.0 | 0.71 Other | | 0.02093 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404037 Ave neighs/atom = 351.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.82693585026, Press = 0.523697596960661 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 342.35607 -123131.51 0 -122954.54 4980.1141 58380.514 123000 326.86089 -123129.01 0 -122960.05 535.24104 58390.37 Loop time of 24.4622 on 1 procs for 1000 steps with 4000 atoms Performance: 3.532 ns/day, 6.795 hours/ns, 40.879 timesteps/s 58.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.079 | 24.079 | 24.079 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070726 | 0.070726 | 0.070726 | 0.0 | 0.29 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.27786 | 0.27786 | 0.27786 | 0.0 | 1.14 Other | | 0.03415 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40413e+06 ave 1.40413e+06 max 1.40413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404128 Ave neighs/atom = 351.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.845534022875, Press = 0.35034848127296 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 326.86089 -123129.01 0 -122960.05 535.24104 58390.37 124000 335.33254 -123128.66 0 -122955.32 -10802.624 58414.688 Loop time of 24.273 on 1 procs for 1000 steps with 4000 atoms Performance: 3.560 ns/day, 6.742 hours/ns, 41.198 timesteps/s 59.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.982 | 23.982 | 23.982 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09436 | 0.09436 | 0.09436 | 0.0 | 0.39 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16559 | 0.16559 | 0.16559 | 0.0 | 0.68 Other | | 0.03052 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40417e+06 ave 1.40417e+06 max 1.40417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404168 Ave neighs/atom = 351.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856559952777, Press = 0.506110237916005 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 335.33254 -123128.66 0 -122955.32 -10802.624 58414.688 125000 329.71223 -123128.7 0 -122958.27 3331.5581 58384.61 Loop time of 20.4003 on 1 procs for 1000 steps with 4000 atoms Performance: 4.235 ns/day, 5.667 hours/ns, 49.019 timesteps/s 77.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.154 | 20.154 | 20.154 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066261 | 0.066261 | 0.066261 | 0.0 | 0.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15855 | 0.15855 | 0.15855 | 0.0 | 0.78 Other | | 0.02147 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4042e+06 ave 1.4042e+06 max 1.4042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404203 Ave neighs/atom = 351.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.858011691636, Press = 0.96075275383985 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 329.71223 -123128.7 0 -122958.27 3331.5581 58384.61 126000 330.56293 -123133.83 0 -122962.95 2687.1839 58384.383 Loop time of 16.8184 on 1 procs for 1000 steps with 4000 atoms Performance: 5.137 ns/day, 4.672 hours/ns, 59.459 timesteps/s 95.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.565 | 16.565 | 16.565 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06989 | 0.06989 | 0.06989 | 0.0 | 0.42 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1622 | 0.1622 | 0.1622 | 0.0 | 0.96 Other | | 0.0215 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404037 Ave neighs/atom = 351.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866623249674, Press = 0.503722649397087 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 330.56293 -123133.83 0 -122962.95 2687.1839 58384.383 127000 334.24879 -123131.41 0 -122958.63 -1430.755 58393.93 Loop time of 19.9998 on 1 procs for 1000 steps with 4000 atoms Performance: 4.320 ns/day, 5.555 hours/ns, 50.001 timesteps/s 78.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.776 | 19.776 | 19.776 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062545 | 0.062545 | 0.062545 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1407 | 0.1407 | 0.1407 | 0.0 | 0.70 Other | | 0.02099 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404108 Ave neighs/atom = 351.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865130443159, Press = 0.281972855874858 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 334.24879 -123131.41 0 -122958.63 -1430.755 58393.93 128000 330.91107 -123130.98 0 -122959.93 295.59421 58390.311 Loop time of 21.9694 on 1 procs for 1000 steps with 4000 atoms Performance: 3.933 ns/day, 6.103 hours/ns, 45.518 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 | 21.758 | 21.758 | 21.758 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051244 | 0.051244 | 0.051244 | 0.0 | 0.23 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1402 | 0.1402 | 0.1402 | 0.0 | 0.64 Other | | 0.02015 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40415e+06 ave 1.40415e+06 max 1.40415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404150 Ave neighs/atom = 351.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.848014969634, Press = 0.572086938812591 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 330.91107 -123130.98 0 -122959.93 295.59421 58390.311 129000 330.36901 -123129.91 0 -122959.14 2681.2364 58385.569 Loop time of 22.3493 on 1 procs for 1000 steps with 4000 atoms Performance: 3.866 ns/day, 6.208 hours/ns, 44.744 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.989 | 21.989 | 21.989 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094106 | 0.094106 | 0.094106 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.24011 | 0.24011 | 0.24011 | 0.0 | 1.07 Other | | 0.0264 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4041e+06 ave 1.4041e+06 max 1.4041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404098 Ave neighs/atom = 351.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850108520422, Press = 0.811068328847653 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 330.36901 -123129.91 0 -122959.14 2681.2364 58385.569 130000 336.28425 -123127.63 0 -122953.8 7174.179 58376.905 Loop time of 21.5198 on 1 procs for 1000 steps with 4000 atoms Performance: 4.015 ns/day, 5.978 hours/ns, 46.469 timesteps/s 68.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.172 | 21.172 | 21.172 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10367 | 0.10367 | 0.10367 | 0.0 | 0.48 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20333 | 0.20333 | 0.20333 | 0.0 | 0.94 Other | | 0.0408 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40412e+06 ave 1.40412e+06 max 1.40412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404120 Ave neighs/atom = 351.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862011898527, Press = 0.406808841100661 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 336.28425 -123127.63 0 -122953.8 7174.179 58376.905 131000 330.61358 -123132.7 0 -122961.8 -5298.1698 58401.648 Loop time of 17.6814 on 1 procs for 1000 steps with 4000 atoms Performance: 4.886 ns/day, 4.912 hours/ns, 56.556 timesteps/s 86.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.441 | 17.441 | 17.441 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061528 | 0.061528 | 0.061528 | 0.0 | 0.35 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15459 | 0.15459 | 0.15459 | 0.0 | 0.87 Other | | 0.02468 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40408e+06 ave 1.40408e+06 max 1.40408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404078 Ave neighs/atom = 351.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866811339667, Press = 0.0130519469345617 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 330.61358 -123132.7 0 -122961.8 -5298.1698 58401.648 132000 334.30373 -123129.95 0 -122957.15 -4975.641 58401.957 Loop time of 18.7889 on 1 procs for 1000 steps with 4000 atoms Performance: 4.598 ns/day, 5.219 hours/ns, 53.223 timesteps/s 80.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.542 | 18.542 | 18.542 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074118 | 0.074118 | 0.074118 | 0.0 | 0.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1517 | 0.1517 | 0.1517 | 0.0 | 0.81 Other | | 0.02061 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403944 Ave neighs/atom = 350.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862621337376, Press = 0.701572132780444 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 334.30373 -123129.95 0 -122957.15 -4975.641 58401.957 133000 328.6365 -123134.34 0 -122964.46 2309.886 58384.992 Loop time of 17.7854 on 1 procs for 1000 steps with 4000 atoms Performance: 4.858 ns/day, 4.940 hours/ns, 56.226 timesteps/s 81.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.528 | 17.528 | 17.528 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057451 | 0.057451 | 0.057451 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17555 | 0.17555 | 0.17555 | 0.0 | 0.99 Other | | 0.02403 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404074 Ave neighs/atom = 351.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859271403421, Press = 0.687963289824446 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 328.6365 -123134.34 0 -122964.46 2309.886 58384.992 134000 329.57803 -123128.34 0 -122957.98 5791.102 58379.465 Loop time of 17.449 on 1 procs for 1000 steps with 4000 atoms Performance: 4.952 ns/day, 4.847 hours/ns, 57.310 timesteps/s 84.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.213 | 17.213 | 17.213 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066554 | 0.066554 | 0.066554 | 0.0 | 0.38 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14862 | 0.14862 | 0.14862 | 0.0 | 0.85 Other | | 0.0205 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40399e+06 ave 1.40399e+06 max 1.40399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403989 Ave neighs/atom = 350.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.846512074738, Press = 0.584174423223553 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 329.57803 -123128.34 0 -122957.98 5791.102 58379.465 135000 327.37767 -123136.78 0 -122967.55 -3992.1839 58397.569 Loop time of 14.6777 on 1 procs for 1000 steps with 4000 atoms Performance: 5.886 ns/day, 4.077 hours/ns, 68.130 timesteps/s 93.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.505 | 14.505 | 14.505 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046456 | 0.046456 | 0.046456 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10673 | 0.10673 | 0.10673 | 0.0 | 0.73 Other | | 0.01916 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.404e+06 ave 1.404e+06 max 1.404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403997 Ave neighs/atom = 350.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83815462024, Press = 0.008615402666002 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 327.37767 -123136.78 0 -122967.55 -3992.1839 58397.569 136000 337.07346 -123131.05 0 -122956.81 -7748.3421 58407.448 Loop time of 20.2775 on 1 procs for 1000 steps with 4000 atoms Performance: 4.261 ns/day, 5.633 hours/ns, 49.316 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 | 20.063 | 20.063 | 20.063 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057929 | 0.057929 | 0.057929 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13651 | 0.13651 | 0.13651 | 0.0 | 0.67 Other | | 0.02036 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40406e+06 ave 1.40406e+06 max 1.40406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404057 Ave neighs/atom = 351.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830546437613, Press = 0.463916704559435 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 337.07346 -123131.05 0 -122956.81 -7748.3421 58407.448 137000 333.5728 -123131.24 0 -122958.81 3326.3962 58383.887 Loop time of 23.6034 on 1 procs for 1000 steps with 4000 atoms Performance: 3.660 ns/day, 6.556 hours/ns, 42.367 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 | 23.254 | 23.254 | 23.254 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11284 | 0.11284 | 0.11284 | 0.0 | 0.48 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.2154 | 0.2154 | 0.2154 | 0.0 | 0.91 Other | | 0.02068 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40399e+06 ave 1.40399e+06 max 1.40399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403987 Ave neighs/atom = 350.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830537391049, Press = 0.729736252425896 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 333.5728 -123131.24 0 -122958.81 3326.3962 58383.887 138000 329.82817 -123130.83 0 -122960.33 6738.0714 58376.759 Loop time of 20.5083 on 1 procs for 1000 steps with 4000 atoms Performance: 4.213 ns/day, 5.697 hours/ns, 48.761 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 | 20.269 | 20.269 | 20.269 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06784 | 0.06784 | 0.06784 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15099 | 0.15099 | 0.15099 | 0.0 | 0.74 Other | | 0.02065 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40406e+06 ave 1.40406e+06 max 1.40406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404063 Ave neighs/atom = 351.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.834796868935, Press = 0.687911851757306 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 329.82817 -123130.83 0 -122960.33 6738.0714 58376.759 139000 334.41571 -123130.92 0 -122958.06 -1672.1761 58394.626 Loop time of 23.5964 on 1 procs for 1000 steps with 4000 atoms Performance: 3.662 ns/day, 6.555 hours/ns, 42.379 timesteps/s 65.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.289 | 23.289 | 23.289 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053509 | 0.053509 | 0.053509 | 0.0 | 0.23 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.23275 | 0.23275 | 0.23275 | 0.0 | 0.99 Other | | 0.02141 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40392e+06 ave 1.40392e+06 max 1.40392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403918 Ave neighs/atom = 350.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829979123699, Press = 0.241207399217741 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139000 334.41571 -123130.92 0 -122958.06 -1672.1761 58394.626 140000 330.44857 -123131.58 0 -122960.77 -11210.363 58414.583 Loop time of 24.2348 on 1 procs for 1000 steps with 4000 atoms Performance: 3.565 ns/day, 6.732 hours/ns, 41.263 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 | 24.003 | 24.003 | 24.003 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064734 | 0.064734 | 0.064734 | 0.0 | 0.27 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.14571 | 0.14571 | 0.14571 | 0.0 | 0.60 Other | | 0.02182 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40415e+06 ave 1.40415e+06 max 1.40415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404151 Ave neighs/atom = 351.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836818114871, Press = 0.369365284460653 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 330.44857 -123131.58 0 -122960.77 -11210.363 58414.583 141000 337.4224 -123132.33 0 -122957.91 1793.2515 58386.907 Loop time of 31.484 on 1 procs for 1000 steps with 4000 atoms Performance: 2.744 ns/day, 8.746 hours/ns, 31.762 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.992 | 30.992 | 30.992 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11543 | 0.11543 | 0.11543 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.3542 | 0.3542 | 0.3542 | 0.0 | 1.13 Other | | 0.02223 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40396e+06 ave 1.40396e+06 max 1.40396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403956 Ave neighs/atom = 350.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83209684679, Press = 0.812196245766827 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 337.4224 -123132.33 0 -122957.91 1793.2515 58386.907 142000 327.37237 -123133.87 0 -122964.65 3365.2219 58382.921 Loop time of 31.3816 on 1 procs for 1000 steps with 4000 atoms Performance: 2.753 ns/day, 8.717 hours/ns, 31.866 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.965 | 30.965 | 30.965 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067139 | 0.067139 | 0.067139 | 0.0 | 0.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.31155 | 0.31155 | 0.31155 | 0.0 | 0.99 Other | | 0.03767 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403886 Ave neighs/atom = 350.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.821277571306, Press = 0.390962294027294 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142000 327.37237 -123133.87 0 -122964.65 3365.2219 58382.921 143000 334.98313 -123131.15 0 -122957.99 409.42524 58390.099 Loop time of 30.76 on 1 procs for 1000 steps with 4000 atoms Performance: 2.809 ns/day, 8.544 hours/ns, 32.510 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.456 | 30.456 | 30.456 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083205 | 0.083205 | 0.083205 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19903 | 0.19903 | 0.19903 | 0.0 | 0.65 Other | | 0.02175 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40408e+06 ave 1.40408e+06 max 1.40408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404078 Ave neighs/atom = 351.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.816181168797, Press = 0.259738225871801 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143000 334.98313 -123131.15 0 -122957.99 409.42524 58390.099 144000 338.61244 -123128.8 0 -122953.77 -2659.3224 58397.478 Loop time of 30.4763 on 1 procs for 1000 steps with 4000 atoms Performance: 2.835 ns/day, 8.466 hours/ns, 32.812 timesteps/s 51.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.053 | 30.053 | 30.053 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12452 | 0.12452 | 0.12452 | 0.0 | 0.41 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.24813 | 0.24813 | 0.24813 | 0.0 | 0.81 Other | | 0.05014 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403985 Ave neighs/atom = 350.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.814338192374, Press = 0.36488822402695 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144000 338.61244 -123128.8 0 -122953.77 -2659.3224 58397.478 145000 332.7524 -123131.47 0 -122959.47 1118.0022 58388.52 Loop time of 30.8507 on 1 procs for 1000 steps with 4000 atoms Performance: 2.801 ns/day, 8.570 hours/ns, 32.414 timesteps/s 51.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.313 | 30.313 | 30.313 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19199 | 0.19199 | 0.19199 | 0.0 | 0.62 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.2868 | 0.2868 | 0.2868 | 0.0 | 0.93 Other | | 0.05887 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40391e+06 ave 1.40391e+06 max 1.40391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403910 Ave neighs/atom = 350.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824610037824, Press = 0.78267375478665 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145000 332.7524 -123131.47 0 -122959.47 1118.0022 58388.52 146000 327.29224 -123129.12 0 -122959.94 3310.0336 58384.45 Loop time of 25.4099 on 1 procs for 1000 steps with 4000 atoms Performance: 3.400 ns/day, 7.058 hours/ns, 39.355 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 | 25.079 | 25.079 | 25.079 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085454 | 0.085454 | 0.085454 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.22411 | 0.22411 | 0.22411 | 0.0 | 0.88 Other | | 0.02108 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40415e+06 ave 1.40415e+06 max 1.40415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404151 Ave neighs/atom = 351.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.843156623643, Press = 0.44932209169425 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146000 327.29224 -123129.12 0 -122959.94 3310.0336 58384.45 147000 336.40284 -123128.48 0 -122954.59 -1968.4628 58396.052 Loop time of 20.7067 on 1 procs for 1000 steps with 4000 atoms Performance: 4.173 ns/day, 5.752 hours/ns, 48.293 timesteps/s 71.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.372 | 20.372 | 20.372 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09285 | 0.09285 | 0.09285 | 0.0 | 0.45 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20565 | 0.20565 | 0.20565 | 0.0 | 0.99 Other | | 0.03638 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40406e+06 ave 1.40406e+06 max 1.40406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404055 Ave neighs/atom = 351.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852478364746, Press = 0.198419158005149 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147000 336.40284 -123128.48 0 -122954.59 -1968.4628 58396.052 148000 333.97746 -123131.24 0 -122958.6 -7860.0589 58407.626 Loop time of 16.5128 on 1 procs for 1000 steps with 4000 atoms Performance: 5.232 ns/day, 4.587 hours/ns, 60.559 timesteps/s 89.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.311 | 16.311 | 16.311 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050607 | 0.050607 | 0.050607 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13051 | 0.13051 | 0.13051 | 0.0 | 0.79 Other | | 0.02077 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404067 Ave neighs/atom = 351.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850778404978, Press = 0.234685838828359 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148000 333.97746 -123131.24 0 -122958.6 -7860.0589 58407.626 149000 335.46706 -123132.58 0 -122959.17 -309.11108 58391.214 Loop time of 17.1773 on 1 procs for 1000 steps with 4000 atoms Performance: 5.030 ns/day, 4.771 hours/ns, 58.216 timesteps/s 86.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.991 | 16.991 | 16.991 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050307 | 0.050307 | 0.050307 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1155 | 0.1155 | 0.1155 | 0.0 | 0.67 Other | | 0.02066 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40381e+06 ave 1.40381e+06 max 1.40381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403812 Ave neighs/atom = 350.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.844743624201, Press = 0.863169700893978 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149000 335.46706 -123132.58 0 -122959.17 -309.11108 58391.214 150000 330.25162 -123131.19 0 -122960.48 3284.4993 58383.972 Loop time of 14.3284 on 1 procs for 1000 steps with 4000 atoms Performance: 6.030 ns/day, 3.980 hours/ns, 69.791 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 | 14.148 | 14.148 | 14.148 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048377 | 0.048377 | 0.048377 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11107 | 0.11107 | 0.11107 | 0.0 | 0.78 Other | | 0.02065 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403892 Ave neighs/atom = 350.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829590193485, Press = 0.571726933656657 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150000 330.25162 -123131.19 0 -122960.48 3284.4993 58383.972 151000 327.11646 -123130.96 0 -122961.87 -2557.7741 58396.327 Loop time of 14.505 on 1 procs for 1000 steps with 4000 atoms Performance: 5.957 ns/day, 4.029 hours/ns, 68.942 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 | 14.321 | 14.321 | 14.321 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049461 | 0.049461 | 0.049461 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11377 | 0.11377 | 0.11377 | 0.0 | 0.78 Other | | 0.02082 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4041e+06 ave 1.4041e+06 max 1.4041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404102 Ave neighs/atom = 351.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829841618192, Press = 0.322773193283077 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151000 327.11646 -123130.96 0 -122961.87 -2557.7741 58396.327 152000 336.57219 -123132.58 0 -122958.6 -1457.86 58393.684 Loop time of 14.3065 on 1 procs for 1000 steps with 4000 atoms Performance: 6.039 ns/day, 3.974 hours/ns, 69.898 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.125 | 14.125 | 14.125 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048232 | 0.048232 | 0.048232 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11209 | 0.11209 | 0.11209 | 0.0 | 0.78 Other | | 0.02074 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404113 Ave neighs/atom = 351.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830375298508, Press = 0.406260409142797 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152000 336.57219 -123132.58 0 -122958.6 -1457.86 58393.684 153000 331.42308 -123135.69 0 -122964.37 -398.62929 58390.429 Loop time of 14.3771 on 1 procs for 1000 steps with 4000 atoms Performance: 6.010 ns/day, 3.994 hours/ns, 69.555 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 | 14.193 | 14.193 | 14.193 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049161 | 0.049161 | 0.049161 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11419 | 0.11419 | 0.11419 | 0.0 | 0.79 Other | | 0.02082 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403903 Ave neighs/atom = 350.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.825259441052, Press = 0.639849098521583 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153000 331.42308 -123135.69 0 -122964.37 -398.62929 58390.429 154000 330.63484 -123129.43 0 -122958.52 9152.9586 58372.042 Loop time of 14.4015 on 1 procs for 1000 steps with 4000 atoms Performance: 5.999 ns/day, 4.000 hours/ns, 69.437 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 | 14.218 | 14.218 | 14.218 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04875 | 0.04875 | 0.04875 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11285 | 0.11285 | 0.11285 | 0.0 | 0.78 Other | | 0.02145 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40408e+06 ave 1.40408e+06 max 1.40408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404079 Ave neighs/atom = 351.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.820373439009, Press = 0.586103030623147 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154000 330.63484 -123129.43 0 -122958.52 9152.9586 58372.042 155000 331.18874 -123134.45 0 -122963.26 159.67819 58389.556 Loop time of 14.3794 on 1 procs for 1000 steps with 4000 atoms Performance: 6.009 ns/day, 3.994 hours/ns, 69.544 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.197 | 14.197 | 14.197 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048485 | 0.048485 | 0.048485 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11288 | 0.11288 | 0.11288 | 0.0 | 0.79 Other | | 0.02091 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40399e+06 ave 1.40399e+06 max 1.40399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403989 Ave neighs/atom = 350.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.80960277498, Press = 0.179263987015401 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155000 331.18874 -123134.45 0 -122963.26 159.67819 58389.556 156000 330.42236 -123131.58 0 -122960.79 -7627.8781 58406.966 Loop time of 14.3723 on 1 procs for 1000 steps with 4000 atoms Performance: 6.012 ns/day, 3.992 hours/ns, 69.578 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 | 14.19 | 14.19 | 14.19 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048721 | 0.048721 | 0.048721 | 0.0 | 0.34 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11265 | 0.11265 | 0.11265 | 0.0 | 0.78 Other | | 0.02097 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403901 Ave neighs/atom = 350.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.815988726384, Press = 0.337106342282353 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156000 330.42236 -123131.58 0 -122960.79 -7627.8781 58406.966 157000 331.57546 -123132 0 -122960.61 -956.86191 58392.778 Loop time of 14.5232 on 1 procs for 1000 steps with 4000 atoms Performance: 5.949 ns/day, 4.034 hours/ns, 68.856 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 | 14.339 | 14.339 | 14.339 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049217 | 0.049217 | 0.049217 | 0.0 | 0.34 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11422 | 0.11422 | 0.11422 | 0.0 | 0.79 Other | | 0.0208 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403890 Ave neighs/atom = 350.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830228778494, Press = 0.625795242944337 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157000 331.57546 -123132 0 -122960.61 -956.86191 58392.778 158000 334.20355 -123130.93 0 -122958.18 3155.4444 58384.366 Loop time of 14.3776 on 1 procs for 1000 steps with 4000 atoms Performance: 6.009 ns/day, 3.994 hours/ns, 69.553 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 | 14.195 | 14.195 | 14.195 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048472 | 0.048472 | 0.048472 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11311 | 0.11311 | 0.11311 | 0.0 | 0.79 Other | | 0.02084 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403897 Ave neighs/atom = 350.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84443974912, Press = 0.455597057482078 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158000 334.20355 -123130.93 0 -122958.18 3155.4444 58384.366 159000 332.77743 -123133.71 0 -122961.69 -1598.7663 58393.552 Loop time of 14.4444 on 1 procs for 1000 steps with 4000 atoms Performance: 5.982 ns/day, 4.012 hours/ns, 69.231 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 | 14.259 | 14.259 | 14.259 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049774 | 0.049774 | 0.049774 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11472 | 0.11472 | 0.11472 | 0.0 | 0.79 Other | | 0.02072 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404019 Ave neighs/atom = 351.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.858050237064, Press = 0.298627923582667 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159000 332.77743 -123133.71 0 -122961.69 -1598.7663 58393.552 160000 344.35747 -123131.78 0 -122953.78 -1080.3133 58393.297 Loop time of 14.3055 on 1 procs for 1000 steps with 4000 atoms Performance: 6.040 ns/day, 3.974 hours/ns, 69.903 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 | 14.125 | 14.125 | 14.125 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048058 | 0.048058 | 0.048058 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11161 | 0.11161 | 0.11161 | 0.0 | 0.78 Other | | 0.02096 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.404e+06 ave 1.404e+06 max 1.404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403998 Ave neighs/atom = 351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871437627614, Press = 0.392333499454747 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 160000 344.35747 -123131.78 0 -122953.78 -1080.3133 58393.297 161000 334.19475 -123129.5 0 -122956.75 -756.168 58393.142 Loop time of 14.2457 on 1 procs for 1000 steps with 4000 atoms Performance: 6.065 ns/day, 3.957 hours/ns, 70.197 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 | 14.065 | 14.065 | 14.065 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048353 | 0.048353 | 0.048353 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11176 | 0.11176 | 0.11176 | 0.0 | 0.78 Other | | 0.02085 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40367e+06 ave 1.40367e+06 max 1.40367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403667 Ave neighs/atom = 350.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878580072563, Press = 0.579041353319063 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 161000 334.19475 -123129.5 0 -122956.75 -756.168 58393.142 162000 337.14435 -123133.52 0 -122959.25 7287.966 58374.848 Loop time of 15.1493 on 1 procs for 1000 steps with 4000 atoms Performance: 5.703 ns/day, 4.208 hours/ns, 66.009 timesteps/s 91.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.962 | 14.962 | 14.962 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04702 | 0.04702 | 0.04702 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12079 | 0.12079 | 0.12079 | 0.0 | 0.80 Other | | 0.01999 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403935 Ave neighs/atom = 350.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884455510696, Press = 0.635882928908537 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 162000 337.14435 -123133.52 0 -122959.25 7287.966 58374.848 163000 335.55713 -123129.55 0 -122956.1 1586.2823 58388.214 Loop time of 18.4762 on 1 procs for 1000 steps with 4000 atoms Performance: 4.676 ns/day, 5.132 hours/ns, 54.124 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 | 18.248 | 18.248 | 18.248 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049901 | 0.049901 | 0.049901 | 0.0 | 0.27 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15759 | 0.15759 | 0.15759 | 0.0 | 0.85 Other | | 0.02066 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4041e+06 ave 1.4041e+06 max 1.4041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404103 Ave neighs/atom = 351.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884346788391, Press = 0.142603124857284 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 163000 335.55713 -123129.55 0 -122956.1 1586.2823 58388.214 164000 334.85999 -123135.21 0 -122962.12 -5666.4991 58401.823 Loop time of 17.6607 on 1 procs for 1000 steps with 4000 atoms Performance: 4.892 ns/day, 4.906 hours/ns, 56.623 timesteps/s 81.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.401 | 17.401 | 17.401 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077299 | 0.077299 | 0.077299 | 0.0 | 0.44 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.16294 | 0.16294 | 0.16294 | 0.0 | 0.92 Other | | 0.01972 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40378e+06 ave 1.40378e+06 max 1.40378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403785 Ave neighs/atom = 350.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884504177454, Press = 0.201679160046841 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 164000 334.85999 -123135.21 0 -122962.12 -5666.4991 58401.823 165000 338.59659 -123129.54 0 -122954.51 -1835.7061 58395.461 Loop time of 17.816 on 1 procs for 1000 steps with 4000 atoms Performance: 4.850 ns/day, 4.949 hours/ns, 56.129 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 | 17.579 | 17.579 | 17.579 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06116 | 0.06116 | 0.06116 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14274 | 0.14274 | 0.14274 | 0.0 | 0.80 Other | | 0.03305 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40416e+06 ave 1.40416e+06 max 1.40416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404157 Ave neighs/atom = 351.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886858245486, Press = 0.494199266303529 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 165000 338.59659 -123129.54 0 -122954.51 -1835.7061 58395.461 166000 326.24627 -123127.81 0 -122959.17 3501.1181 58384.453 Loop time of 15.2179 on 1 procs for 1000 steps with 4000 atoms Performance: 5.678 ns/day, 4.227 hours/ns, 65.712 timesteps/s 93.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.025 | 15.025 | 15.025 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048183 | 0.048183 | 0.048183 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1166 | 0.1166 | 0.1166 | 0.0 | 0.77 Other | | 0.0283 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40399e+06 ave 1.40399e+06 max 1.40399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403991 Ave neighs/atom = 350.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88967126183, Press = 0.437617805920317 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 166000 326.24627 -123127.81 0 -122959.17 3501.1181 58384.453 167000 335.29587 -123128.44 0 -122955.12 44.755592 58391.78 Loop time of 16.37 on 1 procs for 1000 steps with 4000 atoms Performance: 5.278 ns/day, 4.547 hours/ns, 61.087 timesteps/s 93.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.171 | 16.171 | 16.171 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052341 | 0.052341 | 0.052341 | 0.0 | 0.32 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.12619 | 0.12619 | 0.12619 | 0.0 | 0.77 Other | | 0.02066 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40387e+06 ave 1.40387e+06 max 1.40387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403873 Ave neighs/atom = 350.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.888913913825, Press = 0.356735466059863 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167000 335.29587 -123128.44 0 -122955.12 44.755592 58391.78 168000 327.1866 -123130.26 0 -122961.14 -626.45193 58392.491 Loop time of 17.6447 on 1 procs for 1000 steps with 4000 atoms Performance: 4.897 ns/day, 4.901 hours/ns, 56.674 timesteps/s 81.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.359 | 17.359 | 17.359 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06734 | 0.06734 | 0.06734 | 0.0 | 0.38 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.19858 | 0.19858 | 0.19858 | 0.0 | 1.13 Other | | 0.02009 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403892 Ave neighs/atom = 350.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897797730333, Press = 0.368723908419738 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168000 327.1866 -123130.26 0 -122961.14 -626.45193 58392.491 169000 334.14531 -123131.21 0 -122958.49 -646.39405 58392.385 Loop time of 16.173 on 1 procs for 1000 steps with 4000 atoms Performance: 5.342 ns/day, 4.493 hours/ns, 61.831 timesteps/s 90.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.971 | 15.971 | 15.971 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05165 | 0.05165 | 0.05165 | 0.0 | 0.32 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12991 | 0.12991 | 0.12991 | 0.0 | 0.80 Other | | 0.02006 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40413e+06 ave 1.40413e+06 max 1.40413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404128 Ave neighs/atom = 351.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904380868388, Press = 0.391792552999157 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 169000 334.14531 -123131.21 0 -122958.49 -646.39405 58392.385 170000 332.06774 -123130.49 0 -122958.84 5163.3007 58380.138 Loop time of 19.4149 on 1 procs for 1000 steps with 4000 atoms Performance: 4.450 ns/day, 5.393 hours/ns, 51.507 timesteps/s 77.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.146 | 19.146 | 19.146 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075505 | 0.075505 | 0.075505 | 0.0 | 0.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15085 | 0.15085 | 0.15085 | 0.0 | 0.78 Other | | 0.04294 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40387e+06 ave 1.40387e+06 max 1.40387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403870 Ave neighs/atom = 350.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901449599085, Press = 0.33633902140848 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 170000 332.06774 -123130.49 0 -122958.84 5163.3007 58380.138 171000 330.29698 -123129.97 0 -122959.24 -2381.2729 58396.319 Loop time of 19.1678 on 1 procs for 1000 steps with 4000 atoms Performance: 4.508 ns/day, 5.324 hours/ns, 52.171 timesteps/s 78.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.931 | 18.931 | 18.931 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051328 | 0.051328 | 0.051328 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16443 | 0.16443 | 0.16443 | 0.0 | 0.86 Other | | 0.02066 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4042e+06 ave 1.4042e+06 max 1.4042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404196 Ave neighs/atom = 351.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903672364339, Press = 0.165577719321246 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 171000 330.29698 -123129.97 0 -122959.24 -2381.2729 58396.319 172000 334.21993 -123133.8 0 -122961.03 -6899.6175 58404.863 Loop time of 18.5648 on 1 procs for 1000 steps with 4000 atoms Performance: 4.654 ns/day, 5.157 hours/ns, 53.865 timesteps/s 82.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.295 | 18.295 | 18.295 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083761 | 0.083761 | 0.083761 | 0.0 | 0.45 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.15595 | 0.15595 | 0.15595 | 0.0 | 0.84 Other | | 0.03022 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404008 Ave neighs/atom = 351.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905872475356, Press = 0.349645804040267 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 172000 334.21993 -123133.8 0 -122961.03 -6899.6175 58404.863 173000 334.74555 -123129.27 0 -122956.23 3188.7495 58384.82 Loop time of 17.5289 on 1 procs for 1000 steps with 4000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.049 timesteps/s 87.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.32 | 17.32 | 17.32 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052114 | 0.052114 | 0.052114 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1359 | 0.1359 | 0.1359 | 0.0 | 0.78 Other | | 0.02073 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404009 Ave neighs/atom = 351.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916206406076, Press = 0.738435371143415 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 173000 334.74555 -123129.27 0 -122956.23 3188.7495 58384.82 174000 335.03263 -123133.73 0 -122960.54 6562.7432 58376.313 Loop time of 18.2294 on 1 procs for 1000 steps with 4000 atoms Performance: 4.740 ns/day, 5.064 hours/ns, 54.857 timesteps/s 82.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.01 | 18.01 | 18.01 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05994 | 0.05994 | 0.05994 | 0.0 | 0.33 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1396 | 0.1396 | 0.1396 | 0.0 | 0.77 Other | | 0.02025 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404045 Ave neighs/atom = 351.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924813482399, Press = 0.324309747197868 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174000 335.03263 -123133.73 0 -122960.54 6562.7432 58376.313 175000 334.46311 -123129.45 0 -122956.56 -3556.8706 58399.069 Loop time of 17.949 on 1 procs for 1000 steps with 4000 atoms Performance: 4.814 ns/day, 4.986 hours/ns, 55.713 timesteps/s 82.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.727 | 17.727 | 17.727 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050059 | 0.050059 | 0.050059 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1516 | 0.1516 | 0.1516 | 0.0 | 0.84 Other | | 0.02016 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40379e+06 ave 1.40379e+06 max 1.40379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403794 Ave neighs/atom = 350.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935133676437, Press = 0.201338540146916 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 175000 334.46311 -123129.45 0 -122956.56 -3556.8706 58399.069 176000 331.55689 -123134.64 0 -122963.26 751.3058 58388.312 Loop time of 18.367 on 1 procs for 1000 steps with 4000 atoms Performance: 4.704 ns/day, 5.102 hours/ns, 54.445 timesteps/s 85.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.11 | 18.11 | 18.11 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0538 | 0.0538 | 0.0538 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18231 | 0.18231 | 0.18231 | 0.0 | 0.99 Other | | 0.02082 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40366e+06 ave 1.40366e+06 max 1.40366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403662 Ave neighs/atom = 350.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935511170652, Press = 0.313998168537129 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 176000 331.55689 -123134.64 0 -122963.26 751.3058 58388.312 177000 329.69165 -123127.94 0 -122957.51 -1361.7397 58394.79 Loop time of 18.3892 on 1 procs for 1000 steps with 4000 atoms Performance: 4.698 ns/day, 5.108 hours/ns, 54.380 timesteps/s 82.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.168 | 18.168 | 18.168 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051149 | 0.051149 | 0.051149 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14955 | 0.14955 | 0.14955 | 0.0 | 0.81 Other | | 0.02052 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40418e+06 ave 1.40418e+06 max 1.40418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404180 Ave neighs/atom = 351.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933336141531, Press = 0.448431597159258 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 177000 329.69165 -123127.94 0 -122957.51 -1361.7397 58394.79 178000 335.07323 -123134.01 0 -122960.81 1683.0606 58386.615 Loop time of 16.5083 on 1 procs for 1000 steps with 4000 atoms Performance: 5.234 ns/day, 4.586 hours/ns, 60.576 timesteps/s 89.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.309 | 16.309 | 16.309 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049872 | 0.049872 | 0.049872 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12879 | 0.12879 | 0.12879 | 0.0 | 0.78 Other | | 0.02057 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404074 Ave neighs/atom = 351.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92029864275, Press = 0.399926200237906 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 178000 335.07323 -123134.01 0 -122960.81 1683.0606 58386.615 179000 332.39268 -123131.5 0 -122959.68 -2030.4165 58395.132 Loop time of 14.3381 on 1 procs for 1000 steps with 4000 atoms Performance: 6.026 ns/day, 3.983 hours/ns, 69.744 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 | 14.155 | 14.155 | 14.155 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047813 | 0.047813 | 0.047813 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11422 | 0.11422 | 0.11422 | 0.0 | 0.80 Other | | 0.02071 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40415e+06 ave 1.40415e+06 max 1.40415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404150 Ave neighs/atom = 351.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.922003586992, Press = 0.0901007159414072 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 179000 332.39268 -123131.5 0 -122959.68 -2030.4165 58395.132 180000 329.42839 -123130.88 0 -122960.59 -5984.763 58403.686 Loop time of 14.4267 on 1 procs for 1000 steps with 4000 atoms Performance: 5.989 ns/day, 4.007 hours/ns, 69.316 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 | 14.243 | 14.243 | 14.243 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047901 | 0.047901 | 0.047901 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11511 | 0.11511 | 0.11511 | 0.0 | 0.80 Other | | 0.02088 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40384e+06 ave 1.40384e+06 max 1.40384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403843 Ave neighs/atom = 350.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908192793364, Press = 0.290906412877559 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 180000 329.42839 -123130.88 0 -122960.59 -5984.763 58403.686 181000 324.3925 -123130.48 0 -122962.8 -1016.3485 58393.132 Loop time of 14.8028 on 1 procs for 1000 steps with 4000 atoms Performance: 5.837 ns/day, 4.112 hours/ns, 67.555 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 | 14.613 | 14.613 | 14.613 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050167 | 0.050167 | 0.050167 | 0.0 | 0.34 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11849 | 0.11849 | 0.11849 | 0.0 | 0.80 Other | | 0.02065 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40408e+06 ave 1.40408e+06 max 1.40408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404080 Ave neighs/atom = 351.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908500329184, Press = 0.557824080346544 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 181000 324.3925 -123130.48 0 -122962.8 -1016.3485 58393.132 182000 336.23673 -123131.48 0 -122957.68 8501.0928 58372.893 Loop time of 15.6049 on 1 procs for 1000 steps with 4000 atoms Performance: 5.537 ns/day, 4.335 hours/ns, 64.082 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 | 15.403 | 15.403 | 15.403 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053597 | 0.053597 | 0.053597 | 0.0 | 0.34 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.1273 | 0.1273 | 0.1273 | 0.0 | 0.82 Other | | 0.02106 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40384e+06 ave 1.40384e+06 max 1.40384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403845 Ave neighs/atom = 350.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908283270341, Press = 0.50786089484417 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 182000 336.23673 -123131.48 0 -122957.68 8501.0928 58372.893 183000 335.09137 -123133.79 0 -122960.58 -1823.9612 58394.087 Loop time of 15.5263 on 1 procs for 1000 steps with 4000 atoms Performance: 5.565 ns/day, 4.313 hours/ns, 64.407 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 | 15.325 | 15.325 | 15.325 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053497 | 0.053497 | 0.053497 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12716 | 0.12716 | 0.12716 | 0.0 | 0.82 Other | | 0.02101 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40399e+06 ave 1.40399e+06 max 1.40399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403988 Ave neighs/atom = 350.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.920004336426, Press = -0.0582111876997047 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 183000 335.09137 -123133.79 0 -122960.58 -1823.9612 58394.087 184000 338.83506 -123129.21 0 -122954.06 -8301.9554 58409.303 Loop time of 15.5623 on 1 procs for 1000 steps with 4000 atoms Performance: 5.552 ns/day, 4.323 hours/ns, 64.258 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 | 15.36 | 15.36 | 15.36 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053668 | 0.053668 | 0.053668 | 0.0 | 0.34 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.1274 | 0.1274 | 0.1274 | 0.0 | 0.82 Other | | 0.02106 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40419e+06 ave 1.40419e+06 max 1.40419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404187 Ave neighs/atom = 351.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929403175529, Press = 0.216071694621615 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 184000 338.83506 -123129.21 0 -122954.06 -8301.9554 58409.303 185000 323.79392 -123127.47 0 -122960.1 -2550.094 58397.351 Loop time of 15.4736 on 1 procs for 1000 steps with 4000 atoms Performance: 5.584 ns/day, 4.298 hours/ns, 64.626 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 | 15.273 | 15.273 | 15.273 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052898 | 0.052898 | 0.052898 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12604 | 0.12604 | 0.12604 | 0.0 | 0.81 Other | | 0.02113 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40373e+06 ave 1.40373e+06 max 1.40373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403734 Ave neighs/atom = 350.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943567131288, Press = 0.442884602326863 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 185000 323.79392 -123127.47 0 -122960.1 -2550.094 58397.351 186000 336.56944 -123128.2 0 -122954.22 3967.6705 58383.538 Loop time of 15.5486 on 1 procs for 1000 steps with 4000 atoms Performance: 5.557 ns/day, 4.319 hours/ns, 64.315 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 | 15.345 | 15.345 | 15.345 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054056 | 0.054056 | 0.054056 | 0.0 | 0.35 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12816 | 0.12816 | 0.12816 | 0.0 | 0.82 Other | | 0.0211 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404024 Ave neighs/atom = 351.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.949255685584, Press = 0.450563855941745 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 186000 336.56944 -123128.2 0 -122954.22 3967.6705 58383.538 187000 331.82388 -123133.5 0 -122961.98 -2266.4302 58395.03 Loop time of 15.4916 on 1 procs for 1000 steps with 4000 atoms Performance: 5.577 ns/day, 4.303 hours/ns, 64.551 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 | 15.291 | 15.291 | 15.291 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053026 | 0.053026 | 0.053026 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12733 | 0.12733 | 0.12733 | 0.0 | 0.82 Other | | 0.02074 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40417e+06 ave 1.40417e+06 max 1.40417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404172 Ave neighs/atom = 351.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.958738749688, Press = 0.253063144163974 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 187000 331.82388 -123133.5 0 -122961.98 -2266.4302 58395.03 188000 328.62881 -123134.3 0 -122964.43 -7808.1083 58406.49 Loop time of 15.5196 on 1 procs for 1000 steps with 4000 atoms Performance: 5.567 ns/day, 4.311 hours/ns, 64.434 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 | 15.318 | 15.318 | 15.318 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053224 | 0.053224 | 0.053224 | 0.0 | 0.34 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12714 | 0.12714 | 0.12714 | 0.0 | 0.82 Other | | 0.02096 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403902 Ave neighs/atom = 350.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.95893890569, Press = 0.444799206552798 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 188000 328.62881 -123134.3 0 -122964.43 -7808.1083 58406.49 189000 333.6554 -123130.57 0 -122958.1 6335.6161 58377.769 Loop time of 15.5661 on 1 procs for 1000 steps with 4000 atoms Performance: 5.551 ns/day, 4.324 hours/ns, 64.242 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 | 15.363 | 15.363 | 15.363 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054197 | 0.054197 | 0.054197 | 0.0 | 0.35 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12738 | 0.12738 | 0.12738 | 0.0 | 0.82 Other | | 0.02136 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40413e+06 ave 1.40413e+06 max 1.40413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404126 Ave neighs/atom = 351.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948563693473, Press = 0.677310548471193 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 189000 333.6554 -123130.57 0 -122958.1 6335.6161 58377.769 190000 332.09469 -123139.71 0 -122968.05 5662.7777 58376.345 Loop time of 14.8099 on 1 procs for 1000 steps with 4000 atoms Performance: 5.834 ns/day, 4.114 hours/ns, 67.522 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 | 14.619 | 14.619 | 14.619 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050593 | 0.050593 | 0.050593 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11914 | 0.11914 | 0.11914 | 0.0 | 0.80 Other | | 0.02078 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404067 Ave neighs/atom = 351.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942208307625, Press = 0.317093691025118 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 190000 332.09469 -123139.71 0 -122968.05 5662.7777 58376.345 191000 335.0702 -123129.34 0 -122956.14 -4837.4447 58401.845 Loop time of 14.4466 on 1 procs for 1000 steps with 4000 atoms Performance: 5.981 ns/day, 4.013 hours/ns, 69.221 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 | 14.261 | 14.261 | 14.261 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049871 | 0.049871 | 0.049871 | 0.0 | 0.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11539 | 0.11539 | 0.11539 | 0.0 | 0.80 Other | | 0.02054 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40406e+06 ave 1.40406e+06 max 1.40406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404063 Ave neighs/atom = 351.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936013370803, Press = 0.211674197851635 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 191000 335.0702 -123129.34 0 -122956.14 -4837.4447 58401.845 192000 333.27664 -123130.88 0 -122958.61 -4029.2048 58399.615 Loop time of 14.4526 on 1 procs for 1000 steps with 4000 atoms Performance: 5.978 ns/day, 4.015 hours/ns, 69.191 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 | 14.267 | 14.267 | 14.267 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049705 | 0.049705 | 0.049705 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11488 | 0.11488 | 0.11488 | 0.0 | 0.79 Other | | 0.02062 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40395e+06 ave 1.40395e+06 max 1.40395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403946 Ave neighs/atom = 350.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936918315297, Press = 0.461877864351287 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 192000 333.27664 -123130.88 0 -122958.61 -4029.2048 58399.615 193000 331.07008 -123129.46 0 -122958.33 3396.4131 58384.312 Loop time of 14.4289 on 1 procs for 1000 steps with 4000 atoms Performance: 5.988 ns/day, 4.008 hours/ns, 69.305 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 | 14.245 | 14.245 | 14.245 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049295 | 0.049295 | 0.049295 | 0.0 | 0.34 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.1143 | 0.1143 | 0.1143 | 0.0 | 0.79 Other | | 0.02045 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403928 Ave neighs/atom = 350.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944745569409, Press = 0.541887570532276 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 193000 331.07008 -123129.46 0 -122958.33 3396.4131 58384.312 194000 327.95761 -123129.8 0 -122960.28 2300.9151 58386.382 Loop time of 14.1659 on 1 procs for 1000 steps with 4000 atoms Performance: 6.099 ns/day, 3.935 hours/ns, 70.592 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.986 | 13.986 | 13.986 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047898 | 0.047898 | 0.047898 | 0.0 | 0.34 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11147 | 0.11147 | 0.11147 | 0.0 | 0.79 Other | | 0.02018 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40409e+06 ave 1.40409e+06 max 1.40409e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404091 Ave neighs/atom = 351.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942740488082, Press = 0.253062502583549 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 194000 327.95761 -123129.8 0 -122960.28 2300.9151 58386.382 195000 333.91722 -123131.08 0 -122958.48 -9090.5294 58410.364 Loop time of 14.3737 on 1 procs for 1000 steps with 4000 atoms Performance: 6.011 ns/day, 3.993 hours/ns, 69.571 timesteps/s 96.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.196 | 14.196 | 14.196 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047861 | 0.047861 | 0.047861 | 0.0 | 0.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.10954 | 0.10954 | 0.10954 | 0.0 | 0.76 Other | | 0.02052 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403945 Ave neighs/atom = 350.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.947968035655, Press = 0.134011241960684 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 195000 333.91722 -123131.08 0 -122958.48 -9090.5294 58410.364 196000 333.79737 -123132.18 0 -122959.64 -4219.9507 58399.689 Loop time of 22.1617 on 1 procs for 1000 steps with 4000 atoms Performance: 3.899 ns/day, 6.156 hours/ns, 45.123 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 | 21.914 | 21.914 | 21.914 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082599 | 0.082599 | 0.082599 | 0.0 | 0.37 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.14368 | 0.14368 | 0.14368 | 0.0 | 0.65 Other | | 0.02133 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40413e+06 ave 1.40413e+06 max 1.40413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404131 Ave neighs/atom = 351.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94865693645, Press = 0.629925701240619 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 196000 333.79737 -123132.18 0 -122959.64 -4219.9507 58399.689 197000 342.4295 -123133.78 0 -122956.78 4872.114 58379.985 Loop time of 23.686 on 1 procs for 1000 steps with 4000 atoms Performance: 3.648 ns/day, 6.579 hours/ns, 42.219 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 | 23.375 | 23.375 | 23.375 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07155 | 0.07155 | 0.07155 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19386 | 0.19386 | 0.19386 | 0.0 | 0.82 Other | | 0.04586 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40384e+06 ave 1.40384e+06 max 1.40384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403844 Ave neighs/atom = 350.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.949528621094, Press = 0.491818476726415 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 197000 342.4295 -123133.78 0 -122956.78 4872.114 58379.985 198000 332.04898 -123131.92 0 -122960.28 99.200462 58390.541 Loop time of 21.9884 on 1 procs for 1000 steps with 4000 atoms Performance: 3.929 ns/day, 6.108 hours/ns, 45.479 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 | 21.72 | 21.72 | 21.72 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070815 | 0.070815 | 0.070815 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17583 | 0.17583 | 0.17583 | 0.0 | 0.80 Other | | 0.02156 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4041e+06 ave 1.4041e+06 max 1.4041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404099 Ave neighs/atom = 351.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943264837101, Press = 0.19004996514104 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 198000 332.04898 -123131.92 0 -122960.28 99.200462 58390.541 199000 338.21005 -123135.77 0 -122960.94 -3366.8606 58396.821 Loop time of 23.8531 on 1 procs for 1000 steps with 4000 atoms Performance: 3.622 ns/day, 6.626 hours/ns, 41.923 timesteps/s 64.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.579 | 23.579 | 23.579 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08275 | 0.08275 | 0.08275 | 0.0 | 0.35 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17018 | 0.17018 | 0.17018 | 0.0 | 0.71 Other | | 0.02127 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404022 Ave neighs/atom = 351.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.952765532796, Press = 0.245972110571392 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 199000 338.21005 -123135.77 0 -122960.94 -3366.8606 58396.821 200000 331.81375 -123128.74 0 -122957.22 -3692.874 58399.568 Loop time of 23.1649 on 1 procs for 1000 steps with 4000 atoms Performance: 3.730 ns/day, 6.435 hours/ns, 43.169 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 | 22.89 | 22.89 | 22.89 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088108 | 0.088108 | 0.088108 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16624 | 0.16624 | 0.16624 | 0.0 | 0.72 Other | | 0.02025 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404053 Ave neighs/atom = 351.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.957518824553, Press = 0.482619289780603 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 200000 331.81375 -123128.74 0 -122957.22 -3692.874 58399.568 201000 331.37383 -123134.27 0 -122962.98 11858.501 58364.962 Loop time of 23.7172 on 1 procs for 1000 steps with 4000 atoms Performance: 3.643 ns/day, 6.588 hours/ns, 42.164 timesteps/s 64.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.329 | 23.329 | 23.329 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10874 | 0.10874 | 0.10874 | 0.0 | 0.46 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.23946 | 0.23946 | 0.23946 | 0.0 | 1.01 Other | | 0.03982 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40395e+06 ave 1.40395e+06 max 1.40395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403948 Ave neighs/atom = 350.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.957228575909, Press = 0.65661509233566 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 201000 331.37383 -123134.27 0 -122962.98 11858.501 58364.962 202000 332.88349 -123128.87 0 -122956.8 2320.6356 58386.793 Loop time of 23.7499 on 1 procs for 1000 steps with 4000 atoms Performance: 3.638 ns/day, 6.597 hours/ns, 42.105 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.237 | 23.237 | 23.237 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26071 | 0.26071 | 0.26071 | 0.0 | 1.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20376 | 0.20376 | 0.20376 | 0.0 | 0.86 Other | | 0.04883 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40421e+06 ave 1.40421e+06 max 1.40421e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404208 Ave neighs/atom = 351.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.949826279921, Press = 0.234355326070684 Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 202000 332.88349 -123128.87 0 -122956.8 2320.6356 58386.793 203000 334.41642 -123131.93 0 -122959.07 -8567.7026 58408.989 Loop time of 23.412 on 1 procs for 1000 steps with 4000 atoms Performance: 3.690 ns/day, 6.503 hours/ns, 42.713 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 | 22.856 | 22.856 | 22.856 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23767 | 0.23767 | 0.23767 | 0.0 | 1.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26441 | 0.26441 | 0.26441 | 0.0 | 1.13 Other | | 0.05428 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.404e+06 ave 1.404e+06 max 1.404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404005 Ave neighs/atom = 351.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.949139015025, Press = 0.24632986875395 Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 203000 334.41642 -123131.93 0 -122959.07 -8567.7026 58408.989 204000 335.31096 -123133.33 0 -122960.01 -851.61843 58392.233 Loop time of 25.6578 on 1 procs for 1000 steps with 4000 atoms Performance: 3.367 ns/day, 7.127 hours/ns, 38.975 timesteps/s 62.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.757 | 24.757 | 24.757 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36907 | 0.36907 | 0.36907 | 0.0 | 1.44 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.4027 | 0.4027 | 0.4027 | 0.0 | 1.57 Other | | 0.1287 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40396e+06 ave 1.40396e+06 max 1.40396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403964 Ave neighs/atom = 350.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.953605496367, Press = 0.537657388033749 Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 204000 335.31096 -123133.33 0 -122960.01 -851.61843 58392.233 205000 328.8313 -123127.08 0 -122957.1 4743.1974 58382.192 Loop time of 25.0162 on 1 procs for 1000 steps with 4000 atoms Performance: 3.454 ns/day, 6.949 hours/ns, 39.974 timesteps/s 65.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.322 | 24.322 | 24.322 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27856 | 0.27856 | 0.27856 | 0.0 | 1.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33388 | 0.33388 | 0.33388 | 0.0 | 1.33 Other | | 0.08221 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403905 Ave neighs/atom = 350.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.952326592357, Press = 0.430512895730906 Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 205000 328.8313 -123127.08 0 -122957.1 4743.1974 58382.192 206000 332.63133 -123131.29 0 -122959.35 1358.9347 58388.139 Loop time of 25.0048 on 1 procs for 1000 steps with 4000 atoms Performance: 3.455 ns/day, 6.946 hours/ns, 39.992 timesteps/s 66.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.298 | 24.298 | 24.298 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29226 | 0.29226 | 0.29226 | 0.0 | 1.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3496 | 0.3496 | 0.3496 | 0.0 | 1.40 Other | | 0.06491 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404043 Ave neighs/atom = 351.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942782210897, Press = 0.244619724485302 Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 206000 332.63133 -123131.29 0 -122959.35 1358.9347 58388.139 207000 338.85111 -123132.71 0 -122957.55 -9587.2443 58410.994 Loop time of 22.9501 on 1 procs for 1000 steps with 4000 atoms Performance: 3.765 ns/day, 6.375 hours/ns, 43.573 timesteps/s 71.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.322 | 22.322 | 22.322 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28515 | 0.28515 | 0.28515 | 0.0 | 1.24 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.27893 | 0.27893 | 0.27893 | 0.0 | 1.22 Other | | 0.06404 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40391e+06 ave 1.40391e+06 max 1.40391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403912 Ave neighs/atom = 350.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938478029954, Press = 0.190740264134413 Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 207000 338.85111 -123132.71 0 -122957.55 -9587.2443 58410.994 208000 340.3191 -123130.5 0 -122954.58 -2796.2145 58397.292 Loop time of 22.6772 on 1 procs for 1000 steps with 4000 atoms Performance: 3.810 ns/day, 6.299 hours/ns, 44.097 timesteps/s 70.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.096 | 22.096 | 22.096 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23042 | 0.23042 | 0.23042 | 0.0 | 1.02 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.2462 | 0.2462 | 0.2462 | 0.0 | 1.09 Other | | 0.1047 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40408e+06 ave 1.40408e+06 max 1.40408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404084 Ave neighs/atom = 351.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93602562268, Press = 0.593066883992031 Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 208000 340.3191 -123130.5 0 -122954.58 -2796.2145 58397.292 209000 334.22764 -123134.9 0 -122962.13 7104.1699 58374.825 Loop time of 23.647 on 1 procs for 1000 steps with 4000 atoms Performance: 3.654 ns/day, 6.569 hours/ns, 42.289 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 | 22.985 | 22.985 | 22.985 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24995 | 0.24995 | 0.24995 | 0.0 | 1.06 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.31244 | 0.31244 | 0.31244 | 0.0 | 1.32 Other | | 0.09959 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403983 Ave neighs/atom = 350.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936719850531, Press = 0.444557861004331 Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 209000 334.22764 -123134.9 0 -122962.13 7104.1699 58374.825 210000 330.731 -123128.51 0 -122957.56 1231.0909 58389.125 Loop time of 24.8023 on 1 procs for 1000 steps with 4000 atoms Performance: 3.484 ns/day, 6.890 hours/ns, 40.319 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 | 24.048 | 24.048 | 24.048 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29352 | 0.29352 | 0.29352 | 0.0 | 1.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33055 | 0.33055 | 0.33055 | 0.0 | 1.33 Other | | 0.1306 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40363e+06 ave 1.40363e+06 max 1.40363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403629 Ave neighs/atom = 350.907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93533826593, Press = 0.341299242179229 Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 210000 330.731 -123128.51 0 -122957.56 1231.0909 58389.125 211000 334.30847 -123131.5 0 -122958.69 -2991.7352 58397.317 Loop time of 24.5262 on 1 procs for 1000 steps with 4000 atoms Performance: 3.523 ns/day, 6.813 hours/ns, 40.773 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 | 23.795 | 23.795 | 23.795 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29902 | 0.29902 | 0.29902 | 0.0 | 1.22 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.32333 | 0.32333 | 0.32333 | 0.0 | 1.32 Other | | 0.109 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403931 Ave neighs/atom = 350.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936798302631, Press = 0.267869443742071 Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 211000 334.30847 -123131.5 0 -122958.69 -2991.7352 58397.317 212000 330.93377 -123128.69 0 -122957.63 -1033.5792 58393.921 Loop time of 24.4741 on 1 procs for 1000 steps with 4000 atoms Performance: 3.530 ns/day, 6.798 hours/ns, 40.860 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 | 23.773 | 23.773 | 23.773 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28367 | 0.28367 | 0.28367 | 0.0 | 1.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33192 | 0.33192 | 0.33192 | 0.0 | 1.36 Other | | 0.08533 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40392e+06 ave 1.40392e+06 max 1.40392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403917 Ave neighs/atom = 350.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945210203278, Press = 0.607029699350827 Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 212000 330.93377 -123128.69 0 -122957.63 -1033.5792 58393.921 213000 336.10791 -123130.52 0 -122956.78 9509.3878 58371.04 Loop time of 22.0126 on 1 procs for 1000 steps with 4000 atoms Performance: 3.925 ns/day, 6.115 hours/ns, 45.428 timesteps/s 74.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.456 | 21.456 | 21.456 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21041 | 0.21041 | 0.21041 | 0.0 | 0.96 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.26978 | 0.26978 | 0.26978 | 0.0 | 1.23 Other | | 0.07651 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40417e+06 ave 1.40417e+06 max 1.40417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404169 Ave neighs/atom = 351.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.947874433552, Press = 0.532361429316601 Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 213000 336.10791 -123130.52 0 -122956.78 9509.3878 58371.04 214000 331.15763 -123128.24 0 -122957.06 1657.3139 58388.35 Loop time of 23.4661 on 1 procs for 1000 steps with 4000 atoms Performance: 3.682 ns/day, 6.518 hours/ns, 42.615 timesteps/s 68.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.793 | 22.793 | 22.793 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30279 | 0.30279 | 0.30279 | 0.0 | 1.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26096 | 0.26096 | 0.26096 | 0.0 | 1.11 Other | | 0.109 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40406e+06 ave 1.40406e+06 max 1.40406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404055 Ave neighs/atom = 351.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.963196493808, Press = 0.238452997673981 Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 214000 331.15763 -123128.24 0 -122957.06 1657.3139 58388.35 215000 333.05141 -123130.07 0 -122957.91 -1801.5378 58395.095 Loop time of 22.1502 on 1 procs for 1000 steps with 4000 atoms Performance: 3.901 ns/day, 6.153 hours/ns, 45.146 timesteps/s 71.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.591 | 21.591 | 21.591 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22718 | 0.22718 | 0.22718 | 0.0 | 1.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27806 | 0.27806 | 0.27806 | 0.0 | 1.26 Other | | 0.05361 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40413e+06 ave 1.40413e+06 max 1.40413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404126 Ave neighs/atom = 351.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.968923528151, Press = 0.231131350932512 Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 215000 333.05141 -123130.07 0 -122957.91 -1801.5378 58395.095 216000 330.2931 -123133.36 0 -122962.63 -2156.1117 58394.879 Loop time of 21.6364 on 1 procs for 1000 steps with 4000 atoms Performance: 3.993 ns/day, 6.010 hours/ns, 46.218 timesteps/s 76.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.097 | 21.097 | 21.097 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18776 | 0.18776 | 0.18776 | 0.0 | 0.87 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.27896 | 0.27896 | 0.27896 | 0.0 | 1.29 Other | | 0.07249 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403903 Ave neighs/atom = 350.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.976969371805, Press = 0.419921962497825 Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 216000 330.2931 -123133.36 0 -122962.63 -2156.1117 58394.879 217000 334.84529 -123131.68 0 -122958.6 5221.318 58379.856 Loop time of 23.5662 on 1 procs for 1000 steps with 4000 atoms Performance: 3.666 ns/day, 6.546 hours/ns, 42.434 timesteps/s 70.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.043 | 23.043 | 23.043 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23598 | 0.23598 | 0.23598 | 0.0 | 1.00 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.00 Modify | 0.20459 | 0.20459 | 0.20459 | 0.0 | 0.87 Other | | 0.08158 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404037 Ave neighs/atom = 351.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.97546937525, Press = 0.500199184348012 Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 217000 334.84529 -123131.68 0 -122958.6 5221.318 58379.856 218000 328.73936 -123134.5 0 -122964.57 51.793426 58389.743 Loop time of 19.7402 on 1 procs for 1000 steps with 4000 atoms Performance: 4.377 ns/day, 5.483 hours/ns, 50.658 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 | 19.241 | 19.241 | 19.241 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19466 | 0.19466 | 0.19466 | 0.0 | 0.99 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.24292 | 0.24292 | 0.24292 | 0.0 | 1.23 Other | | 0.06197 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403936 Ave neighs/atom = 350.984 Neighbor list builds = 0 Dangerous builds = 0 58390.9504120407 ALL DONE Total wall time: 1:12:41