LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -8244.8702 0 -8169.1229 3475.5085 23279.115 1000 271.12293 -8158.8934 0 -8088.8377 -289.02693 23368.724 Loop time of 7.4304 on 1 procs for 1000 steps with 2000 atoms Performance: 11.628 ns/day, 2.064 hours/ns, 134.582 timesteps/s 57.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3043 | 7.3043 | 7.3043 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045674 | 0.045674 | 0.045674 | 0.0 | 0.61 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.070511 | 0.070511 | 0.070511 | 0.0 | 0.95 Other | | 0.009909 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214515 ave 214515 max 214515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214515 Ave neighs/atom = 107.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 271.12293 -8158.8934 0 -8088.8377 -289.02693 23368.724 2000 297.42878 -8165.6796 0 -8088.8267 1132.1472 23343.475 Loop time of 8.18847 on 1 procs for 1000 steps with 2000 atoms Performance: 10.551 ns/day, 2.275 hours/ns, 122.123 timesteps/s 57.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0086 | 8.0086 | 8.0086 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048556 | 0.048556 | 0.048556 | 0.0 | 0.59 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10903 | 0.10903 | 0.10903 | 0.0 | 1.33 Other | | 0.02231 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213521 ave 213521 max 213521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213521 Ave neighs/atom = 106.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 297.42878 -8165.6796 0 -8088.8267 1132.1472 23343.475 3000 273.00537 -8160.0952 0 -8089.5531 4203.0548 23304.031 Loop time of 6.50401 on 1 procs for 1000 steps with 2000 atoms Performance: 13.284 ns/day, 1.807 hours/ns, 153.751 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4077 | 6.4077 | 6.4077 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030713 | 0.030713 | 0.030713 | 0.0 | 0.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.056049 | 0.056049 | 0.056049 | 0.0 | 0.86 Other | | 0.009496 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214254 ave 214254 max 214254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214254 Ave neighs/atom = 107.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 273.00537 -8160.0952 0 -8089.5531 4203.0548 23304.031 4000 287.2089 -8162.2377 0 -8088.0254 1536.7256 23344.245 Loop time of 9.57434 on 1 procs for 1000 steps with 2000 atoms Performance: 9.024 ns/day, 2.660 hours/ns, 104.446 timesteps/s 52.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3265 | 9.3265 | 9.3265 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062786 | 0.062786 | 0.062786 | 0.0 | 0.66 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17493 | 0.17493 | 0.17493 | 0.0 | 1.83 Other | | 0.01015 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214047 ave 214047 max 214047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214047 Ave neighs/atom = 107.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 287.2089 -8162.2377 0 -8088.0254 1536.7256 23344.245 5000 292.91418 -8165.943 0 -8090.2566 2303.5491 23332.773 Loop time of 8.99962 on 1 procs for 1000 steps with 2000 atoms Performance: 9.600 ns/day, 2.500 hours/ns, 111.116 timesteps/s 59.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8278 | 8.8278 | 8.8278 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022624 | 0.022624 | 0.022624 | 0.0 | 0.25 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.12283 | 0.12283 | 0.12283 | 0.0 | 1.36 Other | | 0.02632 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214141 ave 214141 max 214141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214141 Ave neighs/atom = 107.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 296.137224256308, Press = -379.430699966585 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 292.91418 -8165.943 0 -8090.2566 2303.5491 23332.773 6000 292.3349 -8163.288 0 -8087.7513 3063.0532 23320.807 Loop time of 8.48624 on 1 procs for 1000 steps with 2000 atoms Performance: 10.181 ns/day, 2.357 hours/ns, 117.838 timesteps/s 57.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3606 | 8.3606 | 8.3606 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048872 | 0.048872 | 0.048872 | 0.0 | 0.58 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.066187 | 0.066187 | 0.066187 | 0.0 | 0.78 Other | | 0.01051 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214416 ave 214416 max 214416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214416 Ave neighs/atom = 107.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.263944222337, Press = -31.1919376517511 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 292.3349 -8163.288 0 -8087.7513 3063.0532 23320.807 7000 303.18694 -8169.2602 0 -8090.9194 1337.135 23345.359 Loop time of 7.14275 on 1 procs for 1000 steps with 2000 atoms Performance: 12.096 ns/day, 1.984 hours/ns, 140.002 timesteps/s 64.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0272 | 7.0272 | 7.0272 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031547 | 0.031547 | 0.031547 | 0.0 | 0.44 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.074166 | 0.074166 | 0.074166 | 0.0 | 1.04 Other | | 0.009804 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213990 ave 213990 max 213990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213990 Ave neighs/atom = 106.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.698422815254, Press = -20.7341198652283 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 303.18694 -8169.2602 0 -8090.9194 1337.135 23345.359 8000 295.83408 -8165.868 0 -8089.4271 1403.2939 23340.462 Loop time of 9.38766 on 1 procs for 1000 steps with 2000 atoms Performance: 9.204 ns/day, 2.608 hours/ns, 106.523 timesteps/s 56.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1974 | 9.1974 | 9.1974 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022429 | 0.022429 | 0.022429 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15711 | 0.15711 | 0.15711 | 0.0 | 1.67 Other | | 0.01071 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214511 ave 214511 max 214511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214511 Ave neighs/atom = 107.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.057979671981, Press = -18.1301428275465 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 295.83408 -8165.868 0 -8089.4271 1403.2939 23340.462 9000 283.88466 -8162.942 0 -8089.5888 2723.8867 23327.33 Loop time of 8.92028 on 1 procs for 1000 steps with 2000 atoms Performance: 9.686 ns/day, 2.478 hours/ns, 112.104 timesteps/s 54.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7368 | 8.7368 | 8.7368 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033312 | 0.033312 | 0.033312 | 0.0 | 0.37 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.12716 | 0.12716 | 0.12716 | 0.0 | 1.43 Other | | 0.02299 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214117 ave 214117 max 214117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214117 Ave neighs/atom = 107.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.569526898564, Press = -16.5566439803427 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 283.88466 -8162.942 0 -8089.5888 2723.8867 23327.33 10000 292.58941 -8164.0236 0 -8088.4212 2354.5629 23338.498 Loop time of 5.70953 on 1 procs for 1000 steps with 2000 atoms Performance: 15.133 ns/day, 1.586 hours/ns, 175.146 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 | 5.6208 | 5.6208 | 5.6208 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018911 | 0.018911 | 0.018911 | 0.0 | 0.33 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.060112 | 0.060112 | 0.060112 | 0.0 | 1.05 Other | | 0.00964 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214338 ave 214338 max 214338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214338 Ave neighs/atom = 107.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.988543983483, Press = -13.0851755583012 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 292.58941 -8164.0236 0 -8088.4212 2354.5629 23338.498 11000 290.27464 -8164.2244 0 -8089.22 918.18007 23350.58 Loop time of 6.88035 on 1 procs for 1000 steps with 2000 atoms Performance: 12.557 ns/day, 1.911 hours/ns, 145.341 timesteps/s 66.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7897 | 6.7897 | 6.7897 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019496 | 0.019496 | 0.019496 | 0.0 | 0.28 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.061274 | 0.061274 | 0.061274 | 0.0 | 0.89 Other | | 0.009852 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214129 ave 214129 max 214129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214129 Ave neighs/atom = 107.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.150049324854, Press = -13.4540035705489 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 290.27464 -8164.2244 0 -8089.22 918.18007 23350.58 12000 301.6339 -8168.0479 0 -8090.1084 731.64562 23355.178 Loop time of 7.12174 on 1 procs for 1000 steps with 2000 atoms Performance: 12.132 ns/day, 1.978 hours/ns, 140.415 timesteps/s 63.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9606 | 6.9606 | 6.9606 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035252 | 0.035252 | 0.035252 | 0.0 | 0.49 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11613 | 0.11613 | 0.11613 | 0.0 | 1.63 Other | | 0.009736 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214132 ave 214132 max 214132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214132 Ave neighs/atom = 107.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.335189348158, Press = -10.8130975122257 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 301.6339 -8168.0479 0 -8090.1084 731.64562 23355.178 13000 284.72284 -8161.7325 0 -8088.1627 368.64234 23365.873 Loop time of 7.10732 on 1 procs for 1000 steps with 2000 atoms Performance: 12.156 ns/day, 1.974 hours/ns, 140.700 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9704 | 6.9704 | 6.9704 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020501 | 0.020501 | 0.020501 | 0.0 | 0.29 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.1062 | 0.1062 | 0.1062 | 0.0 | 1.49 Other | | 0.0102 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214484 ave 214484 max 214484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214484 Ave neighs/atom = 107.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.103572728807, Press = -7.70298175745627 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 284.72284 -8161.7325 0 -8088.1627 368.64234 23365.873 14000 297.54499 -8164.3317 0 -8087.4487 313.96999 23363.233 Loop time of 5.4993 on 1 procs for 1000 steps with 2000 atoms Performance: 15.711 ns/day, 1.528 hours/ns, 181.841 timesteps/s 87.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3593 | 5.3593 | 5.3593 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032654 | 0.032654 | 0.032654 | 0.0 | 0.59 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.096788 | 0.096788 | 0.096788 | 0.0 | 1.76 Other | | 0.01055 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213778 ave 213778 max 213778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213778 Ave neighs/atom = 106.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.048947224753, Press = -7.38957444735879 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 297.54499 -8164.3317 0 -8087.4487 313.96999 23363.233 15000 288.13795 -8166.3402 0 -8091.8879 462.57516 23357.883 Loop time of 5.67813 on 1 procs for 1000 steps with 2000 atoms Performance: 15.216 ns/day, 1.577 hours/ns, 176.114 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 | 5.5877 | 5.5877 | 5.5877 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019214 | 0.019214 | 0.019214 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.061347 | 0.061347 | 0.061347 | 0.0 | 1.08 Other | | 0.009885 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214228 ave 214228 max 214228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214228 Ave neighs/atom = 107.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.979089355194, Press = -4.83857232634955 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 288.13795 -8166.3402 0 -8091.8879 462.57516 23357.883 16000 288.85007 -8161.6016 0 -8086.9653 -684.16207 23380.441 Loop time of 6.87329 on 1 procs for 1000 steps with 2000 atoms Performance: 12.570 ns/day, 1.909 hours/ns, 145.491 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7559 | 6.7559 | 6.7559 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020369 | 0.020369 | 0.020369 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.086611 | 0.086611 | 0.086611 | 0.0 | 1.26 Other | | 0.01039 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214257 ave 214257 max 214257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214257 Ave neighs/atom = 107.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.949104916886, Press = -7.56180184551863 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 288.85007 -8161.6016 0 -8086.9653 -684.16207 23380.441 17000 291.7804 -8166.7708 0 -8091.3774 -1819.6847 23386.977 Loop time of 6.62726 on 1 procs for 1000 steps with 2000 atoms Performance: 13.037 ns/day, 1.841 hours/ns, 150.892 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5314 | 6.5314 | 6.5314 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019568 | 0.019568 | 0.019568 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.066252 | 0.066252 | 0.066252 | 0.0 | 1.00 Other | | 0.009984 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214071 ave 214071 max 214071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214071 Ave neighs/atom = 107.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.113584716534, Press = -4.04035217302173 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 291.7804 -8166.7708 0 -8091.3774 -1819.6847 23386.977 18000 298.78727 -8163.5341 0 -8086.3302 -199.85812 23375.608 Loop time of 5.74844 on 1 procs for 1000 steps with 2000 atoms Performance: 15.030 ns/day, 1.597 hours/ns, 173.960 timesteps/s 78.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6125 | 5.6125 | 5.6125 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037118 | 0.037118 | 0.037118 | 0.0 | 0.65 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.088843 | 0.088843 | 0.088843 | 0.0 | 1.55 Other | | 0.00997 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214151 ave 214151 max 214151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214151 Ave neighs/atom = 107.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.180949312048, Press = -2.78166160367147 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 298.78727 -8163.5341 0 -8086.3302 -199.85812 23375.608 19000 288.75022 -8166.2152 0 -8091.6047 -196.03179 23372.117 Loop time of 7.44803 on 1 procs for 1000 steps with 2000 atoms Performance: 11.600 ns/day, 2.069 hours/ns, 134.264 timesteps/s 66.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3184 | 7.3184 | 7.3184 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021229 | 0.021229 | 0.021229 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.097918 | 0.097918 | 0.097918 | 0.0 | 1.31 Other | | 0.01046 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214098 ave 214098 max 214098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214098 Ave neighs/atom = 107.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.31943041793, Press = 0.121802047969359 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 288.75022 -8166.2152 0 -8091.6047 -196.03179 23372.117 20000 295.84345 -8164.006 0 -8087.5627 725.42913 23351.695 Loop time of 7.14418 on 1 procs for 1000 steps with 2000 atoms Performance: 12.094 ns/day, 1.984 hours/ns, 139.974 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9645 | 6.9645 | 6.9645 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053074 | 0.053074 | 0.053074 | 0.0 | 0.74 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10438 | 0.10438 | 0.10438 | 0.0 | 1.46 Other | | 0.0222 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214259 ave 214259 max 214259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214259 Ave neighs/atom = 107.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.243787181464, Press = 1.46265821316322 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 295.84345 -8164.006 0 -8087.5627 725.42913 23351.695 21000 298.43375 -8166.1614 0 -8089.0488 2412.8503 23326.625 Loop time of 5.98518 on 1 procs for 1000 steps with 2000 atoms Performance: 14.436 ns/day, 1.663 hours/ns, 167.079 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 | 5.8606 | 5.8606 | 5.8606 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032728 | 0.032728 | 0.032728 | 0.0 | 0.55 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.082168 | 0.082168 | 0.082168 | 0.0 | 1.37 Other | | 0.009669 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214157 ave 214157 max 214157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214157 Ave neighs/atom = 107.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.285856260072, Press = -1.17649674817377 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 298.43375 -8166.1614 0 -8089.0488 2412.8503 23326.625 22000 294.91595 -8162.4223 0 -8086.2186 1226.3772 23350.254 Loop time of 5.3394 on 1 procs for 1000 steps with 2000 atoms Performance: 16.182 ns/day, 1.483 hours/ns, 187.287 timesteps/s 81.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.223 | 5.223 | 5.223 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032657 | 0.032657 | 0.032657 | 0.0 | 0.61 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.073877 | 0.073877 | 0.073877 | 0.0 | 1.38 Other | | 0.009883 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 mistogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214411 ave 214411 max 214411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214411 Ave neighs/atom = 107.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.890519980716, Press = 1.38036052038976 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 269.33359 -8168.4399 0 -8098.8465 885.36175 23344.442 23000 271.16526 -8166.5182 0 -8096.4515 231.81985 23356.317 Loop time of 5.92452 on 1 procs for 1000 steps with 2000 atoms Performance: 14.583 ns/day, 1.646 hours/ns, 168.790 timesteps/s 73.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8262 | 5.8262 | 5.8262 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030732 | 0.030732 | 0.030732 | 0.0 | 0.52 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.057824 | 0.057824 | 0.057824 | 0.0 | 0.98 Other | | 0.009714 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214427 ave 214427 max 214427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214427 Ave neighs/atom = 107.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876359770433, Press = 2.00993935244266 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 271.16526 -8166.5182 0 -8096.4515 231.81985 23356.317 24000 270.64843 -8170.3119 0 -8100.3788 -1330.6879 23373.626 Loop time of 7.80839 on 1 procs for 1000 steps with 2000 atoms Performance: 11.065 ns/day, 2.169 hours/ns, 128.067 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 | 7.672 | 7.672 | 7.672 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038172 | 0.038172 | 0.038172 | 0.0 | 0.49 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.072052 | 0.072052 | 0.072052 | 0.0 | 0.92 Other | | 0.02616 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214268 ave 214268 max 214268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214268 Ave neighs/atom = 107.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.969200085596, Press = 1.4916047668552 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 270.64843 -8170.3119 0 -8100.3788 -1330.6879 23373.626 25000 274.31811 -8167.3031 0 -8096.4217 -1854.0622 23385.931 Loop time of 5.96747 on 1 procs for 1000 steps with 2000 atoms Performance: 14.479 ns/day, 1.658 hours/ns, 167.575 timesteps/s 79.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.857 | 5.857 | 5.857 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020002 | 0.020002 | 0.020002 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.080407 | 0.080407 | 0.080407 | 0.0 | 1.35 Other | | 0.009991 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214326 ave 214326 max 214326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214326 Ave neighs/atom = 107.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.091362790315, Press = -0.287926779709688 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 274.31811 -8167.3031 0 -8096.4217 -1854.0622 23385.931 26000 272.15075 -8169.2306 0 -8098.9093 -1782.5134 23382.895 Loop time of 8.381 on 1 procs for 1000 steps with 2000 atoms Performance: 10.309 ns/day, 2.328 hours/ns, 119.318 timesteps/s 56.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2103 | 8.2103 | 8.2103 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032561 | 0.032561 | 0.032561 | 0.0 | 0.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12816 | 0.12816 | 0.12816 | 0.0 | 1.53 Other | | 0.009974 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214224 ave 214224 max 214224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214224 Ave neighs/atom = 107.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.127929590057, Press = -1.91571780141152 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 272.15075 -8169.2306 0 -8098.9093 -1782.5134 23382.895 27000 270.89747 -8170.1298 0 -8100.1323 -440.38218 23364.286 Loop time of 6.4859 on 1 procs for 1000 steps with 2000 atoms Performance: 13.321 ns/day, 1.802 hours/ns, 154.181 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 | 6.3799 | 6.3799 | 6.3799 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020181 | 0.020181 | 0.020181 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.075508 | 0.075508 | 0.075508 | 0.0 | 1.16 Other | | 0.01033 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214273 ave 214273 max 214273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214273 Ave neighs/atom = 107.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.128684786337, Press = -2.63825180464978 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 270.89747 -8170.1298 0 -8100.1323 -440.38218 23364.286 28000 278.94065 -8169.2225 0 -8097.1467 2078.4566 23331.367 Loop time of 7.21139 on 1 procs for 1000 steps with 2000 atoms Performance: 11.981 ns/day, 2.003 hours/ns, 138.669 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 | 7.1002 | 7.1002 | 7.1002 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02125 | 0.02125 | 0.02125 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.079837 | 0.079837 | 0.079837 | 0.0 | 1.11 Other | | 0.01012 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214421 ave 214421 max 214421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214421 Ave neighs/atom = 107.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.116433653784, Press = -1.90387083359873 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 278.94065 -8169.2225 0 -8097.1467 2078.4566 23331.367 29000 265.56818 -8170.2745 0 -8101.6541 1118.1425 23338.583 Loop time of 5.64107 on 1 procs for 1000 steps with 2000 atoms Performance: 15.316 ns/day, 1.567 hours/ns, 177.271 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 | 5.5223 | 5.5223 | 5.5223 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037095 | 0.037095 | 0.037095 | 0.0 | 0.66 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.072105 | 0.072105 | 0.072105 | 0.0 | 1.28 Other | | 0.009563 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214510 ave 214510 max 214510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214510 Ave neighs/atom = 107.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.163973540068, Press = 1.11672121623415 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 265.56818 -8170.2745 0 -8101.6541 1118.1425 23338.583 30000 278.64387 -8169.1315 0 -8097.1324 -490.52256 23365.781 Loop time of 6.2125 on 1 procs for 1000 steps with 2000 atoms Performance: 13.907 ns/day, 1.726 hours/ns, 160.966 timesteps/s 71.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.079 | 6.079 | 6.079 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046999 | 0.046999 | 0.046999 | 0.0 | 0.76 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.076611 | 0.076611 | 0.076611 | 0.0 | 1.23 Other | | 0.00988 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214543 ave 214543 max 214543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214543 Ave neighs/atom = 107.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.226902265998, Press = 1.22376374700443 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 278.64387 -8169.1315 0 -8097.1324 -490.52256 23365.781 31000 275.79391 -8171.4495 0 -8100.1868 -170.80069 23355.336 Loop time of 4.33866 on 1 procs for 1000 steps with 2000 atoms Performance: 19.914 ns/day, 1.205 hours/ns, 230.486 timesteps/s 98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2542 | 4.2542 | 4.2542 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018008 | 0.018008 | 0.018008 | 0.0 | 0.42 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.056999 | 0.056999 | 0.056999 | 0.0 | 1.31 Other | | 0.009466 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214253 ave 214253 max 214253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214253 Ave neighs/atom = 107.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.294049839229, Press = 1.27328088838912 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 275.79391 -8171.4495 0 -8100.1868 -170.80069 23355.336 32000 280.69851 -8170.6595 0 -8098.1295 -2384.8487 23392.325 Loop time of 4.81593 on 1 procs for 1000 steps with 2000 atoms Performance: 17.940 ns/day, 1.338 hours/ns, 207.644 timesteps/s 88.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7115 | 4.7115 | 4.7115 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018072 | 0.018072 | 0.018072 | 0.0 | 0.38 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.07688 | 0.07688 | 0.07688 | 0.0 | 1.60 Other | | 0.009476 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214529 ave 214529 max 214529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214529 Ave neighs/atom = 107.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.294471838312, Press = 2.24837680623248 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 280.69851 -8170.6595 0 -8098.1295 -2384.8487 23392.325 33000 271.7881 -8170.4522 0 -8100.2246 -5254.7514 23430.388 Loop time of 4.38908 on 1 procs for 1000 steps with 2000 atoms Performance: 19.685 ns/day, 1.219 hours/ns, 227.838 timesteps/s 97.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3058 | 4.3058 | 4.3058 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017762 | 0.017762 | 0.017762 | 0.0 | 0.40 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.056034 | 0.056034 | 0.056034 | 0.0 | 1.28 Other | | 0.009464 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214363 ave 214363 max 214363 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214144 Ave neighs/atom = 107.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.946148776881, Press = -0.486222226632434 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 293.84631 -8164.3453 0 -8088.4181 -416.96551 23373.346 34000 293.85926 -8165.2917 0 -8089.3611 -613.20846 23372.381 Loop time of 4.5649 on 1 procs for 1000 steps with 2000 atoms Performance: 18.927 ns/day, 1.268 hours/ns, 219.063 timesteps/s 96.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4678 | 4.4678 | 4.4678 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018348 | 0.018348 | 0.018348 | 0.0 | 0.40 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.06908 | 0.06908 | 0.06908 | 0.0 | 1.51 Other | | 0.009711 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214069 ave 214069 max 214069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214069 Ave neighs/atom = 107.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.936461979644, Press = 0.236755170676289 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 293.85926 -8165.2917 0 -8089.3611 -613.20846 23372.381 35000 286.03141 -8165.0814 0 -8091.1734 2269.4805 23330.843 Loop time of 5.69475 on 1 procs for 1000 steps with 2000 atoms Performance: 15.172 ns/day, 1.582 hours/ns, 175.600 timesteps/s 84.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5692 | 5.5692 | 5.5692 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028741 | 0.028741 | 0.028741 | 0.0 | 0.50 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.074598 | 0.074598 | 0.074598 | 0.0 | 1.31 Other | | 0.02218 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214105 ave 214105 max 214105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214105 Ave neighs/atom = 107.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.929615888672, Press = 0.223261129435348 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 286.03141 -8165.0814 0 -8091.1734 2269.4805 23330.843 36000 298.28314 -8165.4692 0 -8088.3955 1550.553 23341.508 Loop time of 4.8793 on 1 procs for 1000 steps with 2000 atoms Performance: 17.707 ns/day, 1.355 hours/ns, 204.948 timesteps/s 97.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7793 | 4.7793 | 4.7793 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019972 | 0.019972 | 0.019972 | 0.0 | 0.41 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.070179 | 0.070179 | 0.070179 | 0.0 | 1.44 Other | | 0.00984 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214105 ave 214105 max 214105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214105 Ave neighs/atom = 107.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85276600673, Press = -0.501726150342549 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 298.28314 -8165.4692 0 -8088.3955 1550.553 23341.508 37000 288.84175 -8167.2086 0 -8092.5745 1133.1428 23343.426 Loop time of 4.79393 on 1 procs for 1000 steps with 2000 atoms Performance: 18.023 ns/day, 1.332 hours/ns, 208.597 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7 | 4.7 | 4.7 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019994 | 0.019994 | 0.019994 | 0.0 | 0.42 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.064038 | 0.064038 | 0.064038 | 0.0 | 1.34 Other | | 0.009857 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214313 ave 214313 max 214313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214313 Ave neighs/atom = 107.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817166695857, Press = -1.70855161808471 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 288.84175 -8167.2086 0 -8092.5745 1133.1428 23343.426 38000 299.20082 -8165.2575 0 -8087.9466 1318.1164 23349.512 Loop time of 4.85274 on 1 procs for 1000 steps with 2000 atoms Performance: 17.804 ns/day, 1.348 hours/ns, 206.069 timesteps/s 97.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7506 | 4.7506 | 4.7506 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028108 | 0.028108 | 0.028108 | 0.0 | 0.58 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.064178 | 0.064178 | 0.064178 | 0.0 | 1.32 Other | | 0.00986 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214349 ave 214349 max 214349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214349 Ave neighs/atom = 107.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.80402381113, Press = -3.067442120027 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 299.20082 -8165.2575 0 -8087.9466 1318.1164 23349.512 39000 304.01995 -8163.1715 0 -8084.6155 149.92671 23367.495 Loop time of 4.93887 on 1 procs for 1000 steps with 2000 atoms Performance: 17.494 ns/day, 1.372 hours/ns, 202.475 timesteps/s 97.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8269 | 4.8269 | 4.8269 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020327 | 0.020327 | 0.020327 | 0.0 | 0.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.081606 | 0.081606 | 0.081606 | 0.0 | 1.65 Other | | 0.009988 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214248 ave 214248 max 214248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214248 Ave neighs/atom = 107.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828423074229, Press = -2.36042961652001 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 304.01995 -8163.1715 0 -8084.6155 149.92671 23367.495 40000 291.72154 -8164.818 0 -8089.4398 -963.22828 23379.15 Loop time of 4.8562 on 1 procs for 1000 steps with 2000 atoms Performance: 17.792 ns/day, 1.349 hours/ns, 205.922 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7612 | 4.7612 | 4.7612 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020211 | 0.020211 | 0.020211 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.065204 | 0.065204 | 0.065204 | 0.0 | 1.34 Other | | 0.009604 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213914 ave 213914 max 213914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213914 Ave neighs/atom = 106.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.914346415726, Press = -2.06669465031915 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 291.72154 -8164.818 0 -8089.4398 -963.22828 23379.15 41000 292.50953 -8164.7274 0 -8089.1456 -1612.6219 23389.473 Loop time of 4.86022 on 1 procs for 1000 steps with 2000 atoms Performance: 17.777 ns/day, 1.350 hours/ns, 205.752 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7653 | 4.7653 | 4.7653 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020251 | 0.020251 | 0.020251 | 0.0 | 0.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.064921 | 0.064921 | 0.064921 | 0.0 | 1.34 Other | | 0.009717 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214034 ave 214034 max 214034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214034 Ave neighs/atom = 107.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.877990010376, Press = -2.09385421691844 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 292.50953 -8164.7274 0 -8089.1456 -1612.6219 23389.473 42000 292.78552 -8169.4081 0 -8093.7549 -2939.6673 23403.194 Loop time of 4.98843 on 1 procs for 1000 steps with 2000 atoms Performance: 17.320 ns/day, 1.386 hours/ns, 200.464 timesteps/s 97.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8918 | 4.8918 | 4.8918 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020534 | 0.020534 | 0.020534 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.066375 | 0.066375 | 0.066375 | 0.0 | 1.33 Other | | 0.009722 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214010 ave 214010 max 214010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214010 Ave neighs/atom = 107.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.849822452344, Press = -0.331801197418512 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 292.78552 -8169.4081 0 -8093.7549 -2939.6673 23403.194 43000 295.1806 -8164.642 0 -8088.37 -2276.8897 23396.245 Loop time of 5.33038 on 1 procs for 1000 steps with 2000 atoms Performance: 16.209 ns/day, 1.481 hours/ns, 187.604 timesteps/s 96.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2099 | 5.2099 | 5.2099 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022258 | 0.022258 | 0.022258 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.087467 | 0.087467 | 0.087467 | 0.0 | 1.64 Other | | 0.01072 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214118 ave 214118 max 214118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214118 Ave neighs/atom = 107.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.782017936738, Press = 0.357635801455429 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 295.1806 -8164.642 0 -8088.37 -2276.8897 23396.245 44000 287.65254 -8167.3456 0 -8093.0188 152.42599 23358.753 Loop time of 5.4345 on 1 procs for 1000 steps with 2000 atoms Performance: 15.898 ns/day, 1.510 hours/ns, 184.009 timesteps/s 93.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3317 | 5.3317 | 5.3317 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021716 | 0.021716 | 0.021716 | 0.0 | 0.40 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.070659 | 0.070659 | 0.070659 | 0.0 | 1.30 Other | | 0.01045 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214159 ave 214159 max 214159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214159 Ave neighs/atom = 107.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.747115150533, Press = -0.243572051732384 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 287.65254 -8167.3456 0 -8093.0188 152.42599 23358.753 45000 291.23607 -8162.8651 0 -8087.6123 1511.7416 23349.142 Loop time of 4.90072 on 1 procs for 1000 steps with 2000 atoms Performance: 17.630 ns/day, 1.361 hours/ns, 204.052 timesteps/s 96.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8062 | 4.8062 | 4.8062 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020051 | 0.020051 | 0.020051 | 0.0 | 0.41 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.064434 | 0.064434 | 0.064434 | 0.0 | 1.31 Other | | 0.01007 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214280 ave 214280 max 214280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214280 Ave neighs/atom = 107.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.704867332852, Press = -0.144581296755466 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 291.23607 -8162.8651 0 -8087.6123 1511.7416 23349.142 46000 297.14709 -8166.1499 0 -8089.3698 1597.7454 23339.364 Loop time of 4.80817 on 1 procs for 1000 steps with 2000 atoms Performance: 17.969 ns/day, 1.336 hours/ns, 207.979 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 | 4.7111 | 4.7111 | 4.7111 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020636 | 0.020636 | 0.020636 | 0.0 | 0.43 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.066278 | 0.066278 | 0.066278 | 0.0 | 1.38 Other | | 0.01012 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214379 ave 214379 max 214379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214379 Ave neighs/atom = 107.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.670149765277, Press = -0.867592567727541 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 297.14709 -8166.1499 0 -8089.3698 1597.7454 23339.364 47000 298.73015 -8163.0292 0 -8085.84 1677.697 23347.432 Loop time of 4.809 on 1 procs for 1000 steps with 2000 atoms Performance: 17.966 ns/day, 1.336 hours/ns, 207.943 timesteps/s 97.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.715 | 4.715 | 4.715 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01982 | 0.01982 | 0.01982 | 0.0 | 0.41 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.064446 | 0.064446 | 0.064446 | 0.0 | 1.34 Other | | 0.009725 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214265 ave 214265 max 214265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214265 Ave neighs/atom = 107.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.689408974993, Press = -1.36219881582678 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 298.73015 -8163.0292 0 -8085.84 1677.697 23347.432 48000 290.23057 -8164.9763 0 -8089.9833 1570.6983 23342.544 Loop time of 4.74747 on 1 procs for 1000 steps with 2000 atoms Performance: 18.199 ns/day, 1.319 hours/ns, 210.638 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 | 4.6525 | 4.6525 | 4.6525 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020007 | 0.020007 | 0.020007 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.064685 | 0.064685 | 0.064685 | 0.0 | 1.36 Other | | 0.01025 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214217 ave 214217 max 214217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214217 Ave neighs/atom = 107.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.741630813727, Press = -2.52080628530864 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 290.23057 -8164.9763 0 -8089.9833 1570.6983 23342.544 49000 298.05653 -8161.8766 0 -8084.8614 -792.55799 23384.228 Loop time of 4.67415 on 1 procs for 1000 steps with 2000 atoms Performance: 18.485 ns/day, 1.298 hours/ns, 213.942 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 | 4.5815 | 4.5815 | 4.5815 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019401 | 0.019401 | 0.019401 | 0.0 | 0.42 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.062775 | 0.062775 | 0.062775 | 0.0 | 1.34 Other | | 0.01048 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214238 ave 214238 max 214238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214238 Ave neighs/atom = 107.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811308613825, Press = -3.11701048946996 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 298.05653 -8161.8766 0 -8084.8614 -792.55799 23384.228 50000 291.69021 -8164.0051 0 -8088.6349 -2653.1296 23402.201 Loop time of 4.76081 on 1 procs for 1000 steps with 2000 atoms Performance: 18.148 ns/day, 1.322 hours/ns, 210.048 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 | 4.6653 | 4.6653 | 4.6653 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019987 | 0.019987 | 0.019987 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.065298 | 0.065298 | 0.065298 | 0.0 | 1.37 Other | | 0.01021 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214116 ave 214116 max 214116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214116 Ave neighs/atom = 107.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842455691187, Press = -1.91873101787875 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 291.69021 -8164.0051 0 -8088.6349 -2653.1296 23402.201 51000 287.38375 -8164.6908 0 -8090.4334 -1769.9423 23391.124 Loop time of 4.82477 on 1 procs for 1000 steps with 2000 atoms Performance: 17.908 ns/day, 1.340 hours/ns, 207.264 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 | 4.7302 | 4.7302 | 4.7302 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019934 | 0.019934 | 0.019934 | 0.0 | 0.41 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.065022 | 0.065022 | 0.065022 | 0.0 | 1.35 Other | | 0.009589 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214057 ave 214057 max 214057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214057 Ave neighs/atom = 107.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875112645473, Press = -1.00805781371696 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 287.38375 -8164.6908 0 -8090.4334 -1769.9423 23391.124 52000 296.28661 -8163.8239 0 -8087.2661 -430.01691 23375.764 Loop time of 4.8251 on 1 procs for 1000 steps with 2000 atoms Performance: 17.906 ns/day, 1.340 hours/ns, 207.250 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7295 | 4.7295 | 4.7295 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020137 | 0.020137 | 0.020137 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.065773 | 0.065773 | 0.065773 | 0.0 | 1.36 Other | | 0.009721 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214072 ave 214072 max 214072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214072 Ave neighs/atom = 107.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.882933819876, Press = -0.472909847994153 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 296.28661 -8163.8239 0 -8087.2661 -430.01691 23375.764 53000 300.07984 -8164.4678 0 -8086.9299 -656.1795 23376.769 Loop time of 4.76816 on 1 procs for 1000 steps with 2000 atoms Performance: 18.120 ns/day, 1.324 hours/ns, 209.725 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 | 4.673 | 4.673 | 4.673 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02046 | 0.02046 | 0.02046 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.065045 | 0.065045 | 0.065045 | 0.0 | 1.36 Other | | 0.009578 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214202 ave 214202 max 214202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214202 Ave neighs/atom = 107.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891301685234, Press = -0.551510516343938 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 300.07984 -8164.4678 0 -8086.9299 -656.1795 23376.769 54000 286.34505 -8166.0133 0 -8092.0243 658.72189 23352.536 Loop time of 4.83514 on 1 procs for 1000 steps with 2000 atoms Performance: 17.869 ns/day, 1.343 hours/ns, 206.819 timesteps/s 98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7392 | 4.7392 | 4.7392 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020422 | 0.020422 | 0.020422 | 0.0 | 0.42 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.065391 | 0.065391 | 0.065391 | 0.0 | 1.35 Other | | 0.01015 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214095 ave 214095 max 214095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214095 Ave neighs/atom = 107.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.865311750897, Press = -0.374088656369902 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 286.34505 -8166.0133 0 -8092.0243 658.72189 23352.536 55000 294.88146 -8163.4082 0 -8087.2135 1088.9884 23352.673 Loop time of 4.78282 on 1 procs for 1000 steps with 2000 atoms Performance: 18.065 ns/day, 1.329 hours/ns, 209.081 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 | 4.6892 | 4.6892 | 4.6892 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019871 | 0.019871 | 0.019871 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.064283 | 0.064283 | 0.064283 | 0.0 | 1.34 Other | | 0.009485 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214115 ave 214115 max 214115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214115 Ave neighs/atom = 107.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.844853270863, Press = -1.10293338343722 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 294.88146 -8163.4082 0 -8087.2135 1088.9884 23352.673 56000 285.04445 -8164.8028 0 -8091.1499 1023.3987 23350.488 Loop time of 4.85492 on 1 procs for 1000 steps with 2000 atoms Performance: 17.796 ns/day, 1.349 hours/ns, 205.976 timesteps/s 94.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7644 | 4.7644 | 4.7644 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019292 | 0.019292 | 0.019292 | 0.0 | 0.40 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.061802 | 0.061802 | 0.061802 | 0.0 | 1.27 Other | | 0.009403 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214137 ave 214137 max 214137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214137 Ave neighs/atom = 107.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.825618691452, Press = -1.2304855778256 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 285.04445 -8164.8028 0 -8091.1499 1023.3987 23350.488 57000 302.27865 -8164.4482 0 -8086.3421 1456.9488 23346.28 Loop time of 4.49714 on 1 procs for 1000 steps with 2000 atoms Performance: 19.212 ns/day, 1.249 hours/ns, 222.364 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 | 4.4088 | 4.4088 | 4.4088 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019238 | 0.019238 | 0.019238 | 0.0 | 0.43 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.059682 | 0.059682 | 0.059682 | 0.0 | 1.33 Other | | 0.009363 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214126 ave 214126 max 214126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214126 Ave neighs/atom = 107.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.838413986231, Press = -1.61332219396208 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 302.27865 -8164.4482 0 -8086.3421 1456.9488 23346.28 58000 291.54542 -8166.0071 0 -8090.6744 -512.36545 23368.141 Loop time of 4.43568 on 1 procs for 1000 steps with 2000 atoms Performance: 19.478 ns/day, 1.232 hours/ns, 225.445 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3503 | 4.3503 | 4.3503 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018219 | 0.018219 | 0.018219 | 0.0 | 0.41 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.057748 | 0.057748 | 0.057748 | 0.0 | 1.30 Other | | 0.009347 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214267 ave 214267 max 214267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214267 Ave neighs/atom = 107.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837375778213, Press = -1.74163124951428 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 291.54542 -8166.0071 0 -8090.6744 -512.36545 23368.141 59000 294.59418 -8164.793 0 -8088.6725 -870.04138 23378.302 Loop time of 4.3616 on 1 procs for 1000 steps with 2000 atoms Performance: 19.809 ns/day, 1.212 hours/ns, 229.274 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 | 4.2772 | 4.2772 | 4.2772 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017981 | 0.017981 | 0.017981 | 0.0 | 0.41 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.057144 | 0.057144 | 0.057144 | 0.0 | 1.31 Other | | 0.009249 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214153 ave 214153 max 214153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214153 Ave neighs/atom = 107.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.794950071093, Press = -1.85630075145022 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 294.59418 -8164.793 0 -8088.6725 -870.04138 23378.302 60000 286.34256 -8165.7654 0 -8091.777 -1295.9276 23382.914 Loop time of 4.468 on 1 procs for 1000 steps with 2000 atoms Performance: 19.337 ns/day, 1.241 hours/ns, 223.814 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 | 4.3655 | 4.3655 | 4.3655 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018487 | 0.018487 | 0.018487 | 0.0 | 0.41 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.07449 | 0.07449 | 0.07449 | 0.0 | 1.67 Other | | 0.009489 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214213 ave 214213 max 214213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214213 Ave neighs/atom = 107.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.793650693679, Press = -1.76437538298223 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 286.34256 -8165.7654 0 -8091.777 -1295.9276 23382.914 61000 296.58974 -8164.8385 0 -8088.2024 -1890.0509 23393.448 Loop time of 4.45673 on 1 procs for 1000 steps with 2000 atoms Performance: 19.386 ns/day, 1.238 hours/ns, 224.380 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 | 4.368 | 4.368 | 4.368 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018418 | 0.018418 | 0.018418 | 0.0 | 0.41 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.060886 | 0.060886 | 0.060886 | 0.0 | 1.37 Other | | 0.009424 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214149 ave 214149 max 214149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214149 Ave neighs/atom = 107.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.77975236505, Press = -0.798490031762616 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 296.58974 -8164.8385 0 -8088.2024 -1890.0509 23393.448 62000 294.74912 -8164.5806 0 -8088.4201 -1236.3821 23386.461 Loop time of 4.37448 on 1 procs for 1000 steps with 2000 atoms Performance: 19.751 ns/day, 1.215 hours/ns, 228.599 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2893 | 4.2893 | 4.2893 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017992 | 0.017992 | 0.017992 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.057799 | 0.057799 | 0.057799 | 0.0 | 1.32 Other | | 0.009346 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213913 ave 213913 max 213913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213913 Ave neighs/atom = 106.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.763713509164, Press = -0.331230712425728 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 294.74912 -8164.5806 0 -8088.4201 -1236.3821 23386.461 63000 303.16057 -8162.8748 0 -8084.5408 651.35666 23358.562 Loop time of 5.20709 on 1 procs for 1000 steps with 2000 atoms Performance: 16.593 ns/day, 1.446 hours/ns, 192.046 timesteps/s 84.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1105 | 5.1105 | 5.1105 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018528 | 0.018528 | 0.018528 | 0.0 | 0.36 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.06863 | 0.06863 | 0.06863 | 0.0 | 1.32 Other | | 0.009433 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214043 ave 214043 max 214043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214043 Ave neighs/atom = 107.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.777046570773, Press = -0.371505482478319 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 303.16057 -8162.8748 0 -8084.5408 651.35666 23358.562 64000 290.5861 -8164.3685 0 -8089.2837 2355.0094 23328.993 Loop time of 5.92552 on 1 procs for 1000 steps with 2000 atoms Performance: 14.581 ns/day, 1.646 hours/ns, 168.762 timesteps/s 86.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8153 | 5.8153 | 5.8153 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021313 | 0.021313 | 0.021313 | 0.0 | 0.36 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.0789 | 0.0789 | 0.0789 | 0.0 | 1.33 Other | | 0.01 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214079 ave 214079 max 214079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214079 Ave neighs/atom = 107.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.816881692231, Press = -0.582418668568672 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 290.5861 -8164.3685 0 -8089.2837 2355.0094 23328.993 65000 294.17167 -8163.755 0 -8087.7437 2615.4551 23329.446 Loop time of 4.32549 on 1 procs for 1000 steps with 2000 atoms Performance: 19.975 ns/day, 1.202 hours/ns, 231.187 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2404 | 4.2404 | 4.2404 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018282 | 0.018282 | 0.018282 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.057175 | 0.057175 | 0.057175 | 0.0 | 1.32 Other | | 0.009619 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214208 ave 214208 max 214208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214208 Ave neighs/atom = 107.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811461475532, Press = -1.61498679098275 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 294.17167 -8163.755 0 -8087.7437 2615.4551 23329.446 66000 286.42278 -8164.3337 0 -8090.3246 1147.7116 23347.678 Loop time of 4.43908 on 1 procs for 1000 steps with 2000 atoms Performance: 19.464 ns/day, 1.233 hours/ns, 225.272 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3501 | 4.3501 | 4.3501 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020988 | 0.020988 | 0.020988 | 0.0 | 0.47 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.058512 | 0.058512 | 0.058512 | 0.0 | 1.32 Other | | 0.009505 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214155 ave 214155 max 214155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214155 Ave neighs/atom = 107.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8094060827, Press = -1.54533133849183 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 286.42278 -8164.3337 0 -8090.3246 1147.7116 23347.678 67000 295.78314 -8164.9076 0 -8088.4799 526.18846 23357.506 Loop time of 4.31529 on 1 procs for 1000 steps with 2000 atoms Performance: 20.022 ns/day, 1.199 hours/ns, 231.734 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2313 | 4.2313 | 4.2313 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017819 | 0.017819 | 0.017819 | 0.0 | 0.41 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.056845 | 0.056845 | 0.056845 | 0.0 | 1.32 Other | | 0.009353 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214166 ave 214166 max 214166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214166 Ave neighs/atom = 107.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.851337543949, Press = -1.42805073548035 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 295.78314 -8164.9076 0 -8088.4799 526.18846 23357.506 68000 292.85235 -8162.6107 0 -8086.9403 -756.35642 23377.219 Loop time of 5.50427 on 1 procs for 1000 steps with 2000 atoms Performance: 15.697 ns/day, 1.529 hours/ns, 181.677 timesteps/s 77.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4041 | 5.4041 | 5.4041 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033961 | 0.033961 | 0.033961 | 0.0 | 0.62 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.05691 | 0.05691 | 0.05691 | 0.0 | 1.03 Other | | 0.009281 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214196 ave 214196 max 214196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214196 Ave neighs/atom = 107.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.863011935511, Press = -0.887306963707862 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 292.85235 -8162.6107 0 -8086.9403 -756.35642 23377.219 69000 285.39394 -8165.5601 0 -8091.8168 -62.390448 23363.131 Loop time of 5.27828 on 1 procs for 1000 steps with 2000 atoms Performance: 16.369 ns/day, 1.466 hours/ns, 189.456 timesteps/s 94.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1771 | 5.1771 | 5.1771 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021449 | 0.021449 | 0.021449 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.068949 | 0.068949 | 0.068949 | 0.0 | 1.31 Other | | 0.01075 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213919 ave 213919 max 213919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213919 Ave neighs/atom = 106.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897719783016, Press = 0.0609524544170362 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 285.39394 -8165.5601 0 -8091.8168 -62.390448 23363.131 70000 299.60354 -8164.6711 0 -8087.2562 2054.4684 23339.168 Loop time of 5.22298 on 1 procs for 1000 steps with 2000 atoms Performance: 16.542 ns/day, 1.451 hours/ns, 191.462 timesteps/s 97.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1197 | 5.1197 | 5.1197 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021676 | 0.021676 | 0.021676 | 0.0 | 0.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.070653 | 0.070653 | 0.070653 | 0.0 | 1.35 Other | | 0.01096 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214268 ave 214268 max 214268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214268 Ave neighs/atom = 107.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897608749887, Press = 0.413446040848136 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 299.60354 -8164.6711 0 -8087.2562 2054.4684 23339.168 71000 297.85396 -8167.2128 0 -8090.25 2675.6969 23323.269 Loop time of 5.12613 on 1 procs for 1000 steps with 2000 atoms Performance: 16.855 ns/day, 1.424 hours/ns, 195.079 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0243 | 5.0243 | 5.0243 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021402 | 0.021402 | 0.021402 | 0.0 | 0.42 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.069499 | 0.069499 | 0.069499 | 0.0 | 1.36 Other | | 0.01096 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214274 ave 214274 max 214274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214274 Ave neighs/atom = 107.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906501170741, Press = -0.69773835875316 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 297.85396 -8167.2128 0 -8090.25 2675.6969 23323.269 72000 290.49931 -8164.1947 0 -8089.1323 1449.0255 23341.621 Loop time of 5.73773 on 1 procs for 1000 steps with 2000 atoms Performance: 15.058 ns/day, 1.594 hours/ns, 174.285 timesteps/s 85.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6165 | 5.6165 | 5.6165 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020783 | 0.020783 | 0.020783 | 0.0 | 0.36 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.089931 | 0.089931 | 0.089931 | 0.0 | 1.57 Other | | 0.01051 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214483 ave 214483 max 214483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214483 Ave neighs/atom = 107.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905158632632, Press = -1.17723148293373 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 290.49931 -8164.1947 0 -8089.1323 1449.0255 23341.621 73000 307.92819 -8163.1635 0 -8083.5976 -150.79439 23369.95 Loop time of 4.87626 on 1 procs for 1000 steps with 2000 atoms Performance: 17.718 ns/day, 1.355 hours/ns, 205.075 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 | 4.7803 | 4.7803 | 4.7803 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020341 | 0.020341 | 0.020341 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.065648 | 0.065648 | 0.065648 | 0.0 | 1.35 Other | | 0.009986 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214057 ave 214057 max 214057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214057 Ave neighs/atom = 107.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938329820695, Press = -1.26391647225554 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 307.92819 -8163.1635 0 -8083.5976 -150.79439 23369.95 74000 292.9341 -8167.1158 0 -8091.4242 -431.16759 23364.749 Loop time of 4.83082 on 1 procs for 1000 steps with 2000 atoms Performance: 17.885 ns/day, 1.342 hours/ns, 207.004 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7358 | 4.7358 | 4.7358 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020068 | 0.020068 | 0.020068 | 0.0 | 0.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.065139 | 0.065139 | 0.065139 | 0.0 | 1.35 Other | | 0.009845 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213990 ave 213990 max 213990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213990 Ave neighs/atom = 106.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.963232980434, Press = -1.4874248712477 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 292.9341 -8167.1158 0 -8091.4242 -431.16759 23364.749 75000 285.06562 -8164.4431 0 -8090.7847 -1975.5155 23396.072 Loop time of 4.94701 on 1 procs for 1000 steps with 2000 atoms Performance: 17.465 ns/day, 1.374 hours/ns, 202.142 timesteps/s 96.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8519 | 4.8519 | 4.8519 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020121 | 0.020121 | 0.020121 | 0.0 | 0.41 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.065041 | 0.065041 | 0.065041 | 0.0 | 1.31 Other | | 0.00994 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214335 ave 214335 max 214335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214335 Ave neighs/atom = 107.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.971044338149, Press = -1.73561578862272 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 285.06562 -8164.4431 0 -8090.7847 -1975.5155 23396.072 76000 290.19364 -8166.135 0 -8091.1516 -3455.4016 23410.937 Loop time of 4.86493 on 1 procs for 1000 steps with 2000 atoms Performance: 17.760 ns/day, 1.351 hours/ns, 205.553 timesteps/s 98.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7709 | 4.7709 | 4.7709 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01996 | 0.01996 | 0.01996 | 0.0 | 0.41 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.063969 | 0.063969 | 0.063969 | 0.0 | 1.31 Other | | 0.01007 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214044 ave 214044 max 214044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214044 Ave neighs/atom = 107.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.926332615792, Press = -1.24752675929111 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 290.19364 -8166.135 0 -8091.1516 -3455.4016 23410.937 77000 292.0737 -8164.5381 0 -8089.0689 -1531.358 23384.772 Loop time of 5.48238 on 1 procs for 1000 steps with 2000 atoms Performance: 15.760 ns/day, 1.523 hours/ns, 182.403 timesteps/s 84.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3776 | 5.3776 | 5.3776 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019453 | 0.019453 | 0.019453 | 0.0 | 0.35 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.074496 | 0.074496 | 0.074496 | 0.0 | 1.36 Other | | 0.01085 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214055 ave 214055 max 214055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214055 Ave neighs/atom = 107.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.915633920956, Press = -0.662544937117238 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 292.0737 -8164.5381 0 -8089.0689 -1531.358 23384.772 78000 288.34414 -8164.8282 0 -8090.3227 -464.67773 23368.113 Loop time of 4.94548 on 1 procs for 1000 steps with 2000 atoms Performance: 17.471 ns/day, 1.374 hours/ns, 202.205 timesteps/s 90.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8568 | 4.8568 | 4.8568 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018755 | 0.018755 | 0.018755 | 0.0 | 0.38 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.060243 | 0.060243 | 0.060243 | 0.0 | 1.22 Other | | 0.009618 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214067 ave 214067 max 214067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214067 Ave neighs/atom = 107.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.877400241068, Press = -0.764685831857104 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 288.34414 -8164.8282 0 -8090.3227 -464.67773 23368.113 79000 297.09448 -8164.2617 0 -8087.4951 23.920046 23362.442 Loop time of 4.93984 on 1 procs for 1000 steps with 2000 atoms Performance: 17.490 ns/day, 1.372 hours/ns, 202.436 timesteps/s 95.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8327 | 4.8327 | 4.8327 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020051 | 0.020051 | 0.020051 | 0.0 | 0.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.077026 | 0.077026 | 0.077026 | 0.0 | 1.56 Other | | 0.009994 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214119 ave 214119 max 214119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214119 Ave neighs/atom = 107.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883022376843, Press = -0.848800452505376 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 297.09448 -8164.2617 0 -8087.4951 23.920046 23362.442 80000 297.88183 -8163.5441 0 -8086.5741 694.13423 23355.233 Loop time of 4.69245 on 1 procs for 1000 steps with 2000 atoms Performance: 18.413 ns/day, 1.303 hours/ns, 213.108 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.599 | 4.599 | 4.599 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019789 | 0.019789 | 0.019789 | 0.0 | 0.42 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.063244 | 0.063244 | 0.063244 | 0.0 | 1.35 Other | | 0.01037 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214208 ave 214208 max 214208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214208 Ave neighs/atom = 107.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888168895367, Press = -0.760479688719045 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 297.88183 -8163.5441 0 -8086.5741 694.13423 23355.233 81000 293.99026 -8164.4405 0 -8088.4761 376.89079 23357.895 Loop time of 4.91674 on 1 procs for 1000 steps with 2000 atoms Performance: 17.573 ns/day, 1.366 hours/ns, 203.387 timesteps/s 96.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8213 | 4.8213 | 4.8213 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02044 | 0.02044 | 0.02044 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.064783 | 0.064783 | 0.064783 | 0.0 | 1.32 Other | | 0.01018 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214114 ave 214114 max 214114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214114 Ave neighs/atom = 107.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934977164784, Press = -1.01849263207339 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 293.99026 -8164.4405 0 -8088.4761 376.89079 23357.895 82000 294.32414 -8165.326 0 -8089.2753 1303.2563 23346.75 Loop time of 5.04895 on 1 procs for 1000 steps with 2000 atoms Performance: 17.112 ns/day, 1.402 hours/ns, 198.061 timesteps/s 95.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9535 | 4.9535 | 4.9535 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020313 | 0.020313 | 0.020313 | 0.0 | 0.40 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.065394 | 0.065394 | 0.065394 | 0.0 | 1.30 Other | | 0.009773 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214201 ave 214201 max 214201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214201 Ave neighs/atom = 107.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.935758069774, Press = -1.53711050911375 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 294.32414 -8165.326 0 -8089.2753 1303.2563 23346.75 83000 294.1079 -8163.7759 0 -8087.7811 -20.894126 23361.262 Loop time of 5.02507 on 1 procs for 1000 steps with 2000 atoms Performance: 17.194 ns/day, 1.396 hours/ns, 199.002 timesteps/s 96.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9006 | 4.9006 | 4.9006 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036591 | 0.036591 | 0.036591 | 0.0 | 0.73 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.078122 | 0.078122 | 0.078122 | 0.0 | 1.55 Other | | 0.009742 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214208 ave 214208 max 214208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214208 Ave neighs/atom = 107.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.920075762359, Press = -1.21936470547544 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 294.1079 -8163.7759 0 -8087.7811 -20.894126 23361.262 84000 284.30181 -8164.4141 0 -8090.9531 -687.31712 23373.253 Loop time of 4.77911 on 1 procs for 1000 steps with 2000 atoms Performance: 18.079 ns/day, 1.328 hours/ns, 209.244 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6851 | 4.6851 | 4.6851 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019752 | 0.019752 | 0.019752 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.064599 | 0.064599 | 0.064599 | 0.0 | 1.35 Other | | 0.009633 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214098 ave 214098 max 214098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214098 Ave neighs/atom = 107.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894335012536, Press = -1.21692660704552 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 284.30181 -8164.4141 0 -8090.9531 -687.31712 23373.253 85000 296.2895 -8163.5965 0 -8087.038 -2426.1609 23401.331 Loop time of 4.82855 on 1 procs for 1000 steps with 2000 atoms Performance: 17.894 ns/day, 1.341 hours/ns, 207.102 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7321 | 4.7321 | 4.7321 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020624 | 0.020624 | 0.020624 | 0.0 | 0.43 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.066256 | 0.066256 | 0.066256 | 0.0 | 1.37 Other | | 0.009537 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214007 ave 214007 max 214007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214007 Ave neighs/atom = 107.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891388918835, Press = -1.57916672417909 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 296.2895 -8163.5965 0 -8087.038 -2426.1609 23401.331 86000 283.18398 -8167.0297 0 -8093.8575 -1812.7596 23388.458 Loop time of 4.82546 on 1 procs for 1000 steps with 2000 atoms Performance: 17.905 ns/day, 1.340 hours/ns, 207.234 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7317 | 4.7317 | 4.7317 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020077 | 0.020077 | 0.020077 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.06431 | 0.06431 | 0.06431 | 0.0 | 1.33 Other | | 0.009399 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214057 ave 214057 max 214057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214057 Ave neighs/atom = 107.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868741069676, Press = -1.1595513395949 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 283.18398 -8167.0297 0 -8093.8575 -1812.7596 23388.458 87000 287.89441 -8162.9468 0 -8088.5575 -740.14122 23381.005 Loop time of 4.71046 on 1 procs for 1000 steps with 2000 atoms Performance: 18.342 ns/day, 1.308 hours/ns, 212.293 timesteps/s 97.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6199 | 4.6199 | 4.6199 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019064 | 0.019064 | 0.019064 | 0.0 | 0.40 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.061955 | 0.061955 | 0.061955 | 0.0 | 1.32 Other | | 0.009544 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214145 ave 214145 max 214145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214145 Ave neighs/atom = 107.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.857226062959, Press = -0.632835704093493 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 287.89441 -8162.9468 0 -8088.5575 -740.14122 23381.005 88000 283.06814 -8163.3974 0 -8090.2552 384.25933 23356.635 Loop time of 4.34902 on 1 procs for 1000 steps with 2000 atoms Performance: 19.867 ns/day, 1.208 hours/ns, 229.937 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 | 4.2646 | 4.2646 | 4.2646 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018385 | 0.018385 | 0.018385 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.056827 | 0.056827 | 0.056827 | 0.0 | 1.31 Other | | 0.00916 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214102 ave 214102 max 214102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214102 Ave neighs/atom = 107.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.829985311182, Press = -0.217749642827071 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 283.06814 -8163.3974 0 -8090.2552 384.25933 23356.635 89000 297.30853 -8166.9424 0 -8090.1205 1703.1876 23338.631 Loop time of 4.48767 on 1 procs for 1000 steps with 2000 atoms Performance: 19.253 ns/day, 1.247 hours/ns, 222.833 timesteps/s 96.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4022 | 4.4022 | 4.4022 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018175 | 0.018175 | 0.018175 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.057796 | 0.057796 | 0.057796 | 0.0 | 1.29 Other | | 0.009446 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214211 ave 214211 max 214211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214211 Ave neighs/atom = 107.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847022016019, Press = 0.0432386373879059 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 297.30853 -8166.9424 0 -8090.1205 1703.1876 23338.631 90000 290.09507 -8163.0971 0 -8088.1391 2816.1335 23325.559 Loop time of 4.35121 on 1 procs for 1000 steps with 2000 atoms Performance: 19.857 ns/day, 1.209 hours/ns, 229.821 timesteps/s 98.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2663 | 4.2663 | 4.2663 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018599 | 0.018599 | 0.018599 | 0.0 | 0.43 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.056991 | 0.056991 | 0.056991 | 0.0 | 1.31 Other | | 0.009295 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214396 ave 214396 max 214396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214396 Ave neighs/atom = 107.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.870208993392, Press = -0.632288901199654 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 290.09507 -8163.0971 0 -8088.1391 2816.1335 23325.559 91000 292.8818 -8163.9641 0 -8088.2861 1617.0038 23343.836 Loop time of 4.26918 on 1 procs for 1000 steps with 2000 atoms Performance: 20.238 ns/day, 1.186 hours/ns, 234.237 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 | 4.1866 | 4.1866 | 4.1866 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017485 | 0.017485 | 0.017485 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.055917 | 0.055917 | 0.055917 | 0.0 | 1.31 Other | | 0.009124 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214139 ave 214139 max 214139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214139 Ave neighs/atom = 107.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912651658116, Press = -1.28316819340935 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 292.8818 -8163.9641 0 -8088.2861 1617.0038 23343.836 92000 303.5998 -8165.8132 0 -8087.3657 -379.86606 23370.973 Loop time of 4.31409 on 1 procs for 1000 steps with 2000 atoms Performance: 20.027 ns/day, 1.198 hours/ns, 231.799 timesteps/s 98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2229 | 4.2229 | 4.2229 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025703 | 0.025703 | 0.025703 | 0.0 | 0.60 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.056086 | 0.056086 | 0.056086 | 0.0 | 1.30 Other | | 0.009426 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214109 ave 214109 max 214109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214109 Ave neighs/atom = 107.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91300066434, Press = -1.21302764559927 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 303.5998 -8165.8132 0 -8087.3657 -379.86606 23370.973 93000 294.54175 -8167.4542 0 -8091.3472 -826.44563 23373.263 Loop time of 4.85148 on 1 procs for 1000 steps with 2000 atoms Performance: 17.809 ns/day, 1.348 hours/ns, 206.123 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 | 4.745 | 4.745 | 4.745 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035363 | 0.035363 | 0.035363 | 0.0 | 0.73 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.061775 | 0.061775 | 0.061775 | 0.0 | 1.27 Other | | 0.009331 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214040 ave 214040 max 214040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214040 Ave neighs/atom = 107.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.916198045453, Press = -0.89758675962863 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 294.54175 -8167.4542 0 -8091.3472 -826.44563 23373.263 94000 298.61245 -8164.6226 0 -8087.4638 -720.28332 23378.172 Loop time of 4.91431 on 1 procs for 1000 steps with 2000 atoms Performance: 17.581 ns/day, 1.365 hours/ns, 203.487 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 | 4.8177 | 4.8177 | 4.8177 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020977 | 0.020977 | 0.020977 | 0.0 | 0.43 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.065792 | 0.065792 | 0.065792 | 0.0 | 1.34 Other | | 0.009869 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214347 ave 214347 max 214347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214347 Ave neighs/atom = 107.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921906563212, Press = -0.531443532774919 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 298.61245 -8164.6226 0 -8087.4638 -720.28332 23378.172 95000 292.14169 -8166.123 0 -8090.6362 157.20468 23360.631 Loop time of 4.90531 on 1 procs for 1000 steps with 2000 atoms Performance: 17.614 ns/day, 1.363 hours/ns, 203.861 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8091 | 4.8091 | 4.8091 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020391 | 0.020391 | 0.020391 | 0.0 | 0.42 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.066005 | 0.066005 | 0.066005 | 0.0 | 1.35 Other | | 0.009844 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214108 ave 214108 max 214108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214108 Ave neighs/atom = 107.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.926568224455, Press = -0.120806204029654 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 292.14169 -8166.123 0 -8090.6362 157.20468 23360.631 96000 292.33686 -8164.6096 0 -8089.0724 2306.1261 23333.892 Loop time of 4.84439 on 1 procs for 1000 steps with 2000 atoms Performance: 17.835 ns/day, 1.346 hours/ns, 206.424 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7494 | 4.7494 | 4.7494 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019971 | 0.019971 | 0.019971 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.064947 | 0.064947 | 0.064947 | 0.0 | 1.34 Other | | 0.01006 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214206 ave 214206 max 214206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214206 Ave neighs/atom = 107.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.939203549281, Press = 0.0731470961522863 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 292.33686 -8164.6096 0 -8089.0724 2306.1261 23333.892 97000 302.19256 -8167.1144 0 -8089.0305 3035.6038 23321.772 Loop time of 4.74705 on 1 procs for 1000 steps with 2000 atoms Performance: 18.201 ns/day, 1.319 hours/ns, 210.657 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.653 | 4.653 | 4.653 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019864 | 0.019864 | 0.019864 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.06375 | 0.06375 | 0.06375 | 0.0 | 1.34 Other | | 0.01046 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214315 ave 214315 max 214315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214315 Ave neighs/atom = 107.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.913267203829, Press = -0.535194936679545 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 302.19256 -8167.1144 0 -8089.0305 3035.6038 23321.772 98000 282.51263 -8163.0955 0 -8090.0967 2494.7902 23327.821 Loop time of 5.65506 on 1 procs for 1000 steps with 2000 atoms Performance: 15.278 ns/day, 1.571 hours/ns, 176.833 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 | 5.5316 | 5.5316 | 5.5316 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0193 | 0.0193 | 0.0193 | 0.0 | 0.34 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.081151 | 0.081151 | 0.081151 | 0.0 | 1.44 Other | | 0.02299 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214341 ave 214341 max 214341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214341 Ave neighs/atom = 107.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91456669756, Press = -1.18288874075861 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 282.51263 -8163.0955 0 -8090.0967 2494.7902 23327.821 99000 296.25433 -8163.6742 0 -8087.1247 349.59621 23362.151 Loop time of 5.03012 on 1 procs for 1000 steps with 2000 atoms Performance: 17.177 ns/day, 1.397 hours/ns, 198.802 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 | 4.9453 | 4.9453 | 4.9453 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018038 | 0.018038 | 0.018038 | 0.0 | 0.36 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.057308 | 0.057308 | 0.057308 | 0.0 | 1.14 Other | | 0.009495 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214123 ave 214123 max 214123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214123 Ave neighs/atom = 107.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910220497851, Press = -1.33049942972881 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 296.25433 -8163.6742 0 -8087.1247 349.59621 23362.151 100000 291.86733 -8163.8889 0 -8088.473 -721.56486 23377.622 Loop time of 4.47899 on 1 procs for 1000 steps with 2000 atoms Performance: 19.290 ns/day, 1.244 hours/ns, 223.264 timesteps/s 97.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3926 | 4.3926 | 4.3926 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018877 | 0.018877 | 0.018877 | 0.0 | 0.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.058036 | 0.058036 | 0.058036 | 0.0 | 1.30 Other | | 0.009417 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214114 ave 214114 max 214114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214114 Ave neighs/atom = 107.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894975939474, Press = -1.34415991334349 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 291.86733 -8163.8889 0 -8088.473 -721.56486 23377.622 101000 295.58379 -8165.6815 0 -8089.3053 -1808.003 23393.869 Loop time of 4.30395 on 1 procs for 1000 steps with 2000 atoms Performance: 20.075 ns/day, 1.196 hours/ns, 232.345 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.22 | 4.22 | 4.22 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017967 | 0.017967 | 0.017967 | 0.0 | 0.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.056413 | 0.056413 | 0.056413 | 0.0 | 1.31 Other | | 0.009519 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214015 ave 214015 max 214015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214015 Ave neighs/atom = 107.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.874072831081, Press = -1.38251586956341 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 295.58379 -8165.6815 0 -8089.3053 -1808.003 23393.869 102000 289.62935 -8164.819 0 -8089.9814 -4483.2685 23431.235 Loop time of 4.31593 on 1 procs for 1000 steps with 2000 atoms Performance: 20.019 ns/day, 1.199 hours/ns, 231.700 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2319 | 4.2319 | 4.2319 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017932 | 0.017932 | 0.017932 | 0.0 | 0.42 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.056538 | 0.056538 | 0.056538 | 0.0 | 1.31 Other | | 0.009514 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214019 ave 214019 max 214019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214019 Ave neighs/atom = 107.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875608652425, Press = -1.28621578450456 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 289.62935 -8164.819 0 -8089.9814 -4483.2685 23431.235 103000 287.11212 -8162.4992 0 -8088.312 -2017.286 23398.627 Loop time of 4.55937 on 1 procs for 1000 steps with 2000 atoms Performance: 18.950 ns/day, 1.266 hours/ns, 219.328 timesteps/s 95.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4739 | 4.4739 | 4.4739 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018081 | 0.018081 | 0.018081 | 0.0 | 0.40 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.057793 | 0.057793 | 0.057793 | 0.0 | 1.27 Other | | 0.009548 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213801 ave 213801 max 213801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213801 Ave neighs/atom = 106.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869309873352, Press = -0.382487008223356 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 287.11212 -8162.4992 0 -8088.312 -2017.286 23398.627 104000 290.49954 -8165.4657 0 -8090.4032 -709.42712 23372.492 Loop time of 4.40484 on 1 procs for 1000 steps with 2000 atoms Performance: 19.615 ns/day, 1.224 hours/ns, 227.023 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3191 | 4.3191 | 4.3191 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018305 | 0.018305 | 0.018305 | 0.0 | 0.42 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.057753 | 0.057753 | 0.057753 | 0.0 | 1.31 Other | | 0.009631 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213876 ave 213876 max 213876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213876 Ave neighs/atom = 106.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.866560793973, Press = -0.498015490696998 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 290.49954 -8165.4657 0 -8090.4032 -709.42712 23372.492 105000 301.2719 -8166.1353 0 -8088.2893 143.55638 23362.247 Loop time of 4.26698 on 1 procs for 1000 steps with 2000 atoms Performance: 20.248 ns/day, 1.185 hours/ns, 234.358 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1829 | 4.1829 | 4.1829 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01773 | 0.01773 | 0.01773 | 0.0 | 0.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.056828 | 0.056828 | 0.056828 | 0.0 | 1.33 Other | | 0.009513 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214131 ave 214131 max 214131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214131 Ave neighs/atom = 107.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.866039713854, Press = -0.604199485916768 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 301.2719 -8166.1353 0 -8088.2893 143.55638 23362.247 106000 294.97487 -8164.4001 0 -8088.1812 205.01714 23360.243 Loop time of 4.36767 on 1 procs for 1000 steps with 2000 atoms Performance: 19.782 ns/day, 1.213 hours/ns, 228.955 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 | 4.2821 | 4.2821 | 4.2821 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018301 | 0.018301 | 0.018301 | 0.0 | 0.42 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.057861 | 0.057861 | 0.057861 | 0.0 | 1.32 Other | | 0.009429 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214246 ave 214246 max 214246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214246 Ave neighs/atom = 107.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900544712707, Press = -0.776501776762082 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 294.97487 -8164.4001 0 -8088.1812 205.01714 23360.243 107000 293.7473 -8163.1882 0 -8087.2865 321.84636 23360.076 Loop time of 4.29175 on 1 procs for 1000 steps with 2000 atoms Performance: 20.132 ns/day, 1.192 hours/ns, 233.005 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2079 | 4.2079 | 4.2079 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017839 | 0.017839 | 0.017839 | 0.0 | 0.42 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.05654 | 0.05654 | 0.05654 | 0.0 | 1.32 Other | | 0.009418 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214114 ave 214114 max 214114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214114 Ave neighs/atom = 107.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.909462717699, Press = -0.958513334147912 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 293.7473 -8163.1882 0 -8087.2865 321.84636 23360.076 108000 294.52744 -8166.6118 0 -8090.5085 65.005068 23362.273 Loop time of 5.33606 on 1 procs for 1000 steps with 2000 atoms Performance: 16.192 ns/day, 1.482 hours/ns, 187.404 timesteps/s 93.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2167 | 5.2167 | 5.2167 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02126 | 0.02126 | 0.02126 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.083976 | 0.083976 | 0.083976 | 0.0 | 1.57 Other | | 0.0141 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214115 ave 214115 max 214115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214115 Ave neighs/atom = 107.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934838950678, Press = -0.982914126270576 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 294.52744 -8166.6118 0 -8090.5085 65.005068 23362.273 109000 286.77563 -8163.8875 0 -8089.7872 504.21481 23361.539 Loop time of 5.25349 on 1 procs for 1000 steps with 2000 atoms Performance: 16.446 ns/day, 1.459 hours/ns, 190.350 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 | 5.1318 | 5.1318 | 5.1318 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021263 | 0.021263 | 0.021263 | 0.0 | 0.40 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.089781 | 0.089781 | 0.089781 | 0.0 | 1.71 Other | | 0.01065 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214424 ave 214424 max 214424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214424 Ave neighs/atom = 107.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940576894371, Press = -0.891683780896914 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 286.77563 -8163.8875 0 -8089.7872 504.21481 23361.539 110000 291.20398 -8163.828 0 -8088.5835 -1085.2961 23382.024 Loop time of 4.47568 on 1 procs for 1000 steps with 2000 atoms Performance: 19.304 ns/day, 1.243 hours/ns, 223.430 timesteps/s 95.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3913 | 4.3913 | 4.3913 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017983 | 0.017983 | 0.017983 | 0.0 | 0.40 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.056801 | 0.056801 | 0.056801 | 0.0 | 1.27 Other | | 0.009583 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214108 ave 214108 max 214108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214108 Ave neighs/atom = 107.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.917953257727, Press = -0.976383954364492 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 291.20398 -8163.828 0 -8088.5835 -1085.2961 23382.024 111000 293.77182 -8166.315 0 -8090.407 -1222.6508 23387.234 Loop time of 4.84382 on 1 procs for 1000 steps with 2000 atoms Performance: 17.837 ns/day, 1.346 hours/ns, 206.448 timesteps/s 90.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7569 | 4.7569 | 4.7569 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018416 | 0.018416 | 0.018416 | 0.0 | 0.38 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.058848 | 0.058848 | 0.058848 | 0.0 | 1.21 Other | | 0.009695 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214143 ave 214143 max 214143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214143 Ave neighs/atom = 107.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906572442246, Press = -1.05698827826534 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 293.77182 -8166.315 0 -8090.407 -1222.6508 23387.234 112000 282.93786 -8164.4342 0 -8091.3256 -2518.7277 23400.388 Loop time of 4.93293 on 1 procs for 1000 steps with 2000 atoms Performance: 17.515 ns/day, 1.370 hours/ns, 202.719 timesteps/s 96.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8372 | 4.8372 | 4.8372 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020372 | 0.020372 | 0.020372 | 0.0 | 0.41 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.065289 | 0.065289 | 0.065289 | 0.0 | 1.32 Other | | 0.01008 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214107 ave 214107 max 214107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214107 Ave neighs/atom = 107.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.876262964626, Press = -0.533144469608515 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 282.93786 -8164.4342 0 -8091.3256 -2518.7277 23400.388 113000 299.98944 -8166.2296 0 -8088.715 -2463.5459 23402.554 Loop time of 4.7619 on 1 procs for 1000 steps with 2000 atoms Performance: 18.144 ns/day, 1.323 hours/ns, 210.000 timesteps/s 96.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6718 | 4.6718 | 4.6718 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01914 | 0.01914 | 0.01914 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.061383 | 0.061383 | 0.061383 | 0.0 | 1.29 Other | | 0.009549 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214151 ave 214151 max 214151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214151 Ave neighs/atom = 107.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.874776235061, Press = -0.284735374507732 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 299.98944 -8166.2296 0 -8088.715 -2463.5459 23402.554 114000 280.90323 -8163.6559 0 -8091.0731 -136.26015 23368.985 Loop time of 4.93221 on 1 procs for 1000 steps with 2000 atoms Performance: 17.517 ns/day, 1.370 hours/ns, 202.749 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 | 4.8388 | 4.8388 | 4.8388 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019845 | 0.019845 | 0.019845 | 0.0 | 0.40 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.063889 | 0.063889 | 0.063889 | 0.0 | 1.30 Other | | 0.009699 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214272 ave 214272 max 214272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214272 Ave neighs/atom = 107.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.850301451962, Press = -0.209971555932346 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 280.90323 -8163.6559 0 -8091.0731 -136.26015 23368.985 115000 294.35644 -8164.5264 0 -8088.4673 234.19553 23365.07 Loop time of 4.86661 on 1 procs for 1000 steps with 2000 atoms Performance: 17.754 ns/day, 1.352 hours/ns, 205.482 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7633 | 4.7633 | 4.7633 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020334 | 0.020334 | 0.020334 | 0.0 | 0.42 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.065463 | 0.065463 | 0.065463 | 0.0 | 1.35 Other | | 0.01753 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214107 ave 214107 max 214107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214107 Ave neighs/atom = 107.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847819155397, Press = -0.534813906319119 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 294.35644 -8164.5264 0 -8088.4673 234.19553 23365.07 116000 294.06446 -8165.003 0 -8089.0193 1053.147 23348.336 Loop time of 4.86787 on 1 procs for 1000 steps with 2000 atoms Performance: 17.749 ns/day, 1.352 hours/ns, 205.429 timesteps/s 93.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7773 | 4.7773 | 4.7773 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019576 | 0.019576 | 0.019576 | 0.0 | 0.40 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.061308 | 0.061308 | 0.061308 | 0.0 | 1.26 Other | | 0.00969 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214215 ave 214215 max 214215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214215 Ave neighs/atom = 107.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860685254497, Press = -0.447190862360872 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 294.06446 -8165.003 0 -8089.0193 1053.147 23348.336 117000 296.1417 -8164.0376 0 -8087.5173 3076.8517 23324.011 Loop time of 4.38922 on 1 procs for 1000 steps with 2000 atoms Performance: 19.685 ns/day, 1.219 hours/ns, 227.831 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3026 | 4.3026 | 4.3026 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018486 | 0.018486 | 0.018486 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.058358 | 0.058358 | 0.058358 | 0.0 | 1.33 Other | | 0.009726 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214170 ave 214170 max 214170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214170 Ave neighs/atom = 107.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86055931573, Press = -0.577714552063968 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 296.1417 -8164.0376 0 -8087.5173 3076.8517 23324.011 118000 288.8457 -8165.4884 0 -8090.8532 3496.3203 23311.064 Loop time of 4.67909 on 1 procs for 1000 steps with 2000 atoms Performance: 18.465 ns/day, 1.300 hours/ns, 213.717 timesteps/s 96.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5905 | 4.5905 | 4.5905 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018826 | 0.018826 | 0.018826 | 0.0 | 0.40 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059999 | 0.059999 | 0.059999 | 0.0 | 1.28 Other | | 0.009717 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214279 ave 214279 max 214279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214279 Ave neighs/atom = 107.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86389410482, Press = -1.11719296939894 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 288.8457 -8165.4884 0 -8090.8532 3496.3203 23311.064 119000 295.86343 -8164.8471 0 -8088.3987 1576.6289 23341.38 Loop time of 4.81128 on 1 procs for 1000 steps with 2000 atoms Performance: 17.958 ns/day, 1.336 hours/ns, 207.845 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 | 4.7161 | 4.7161 | 4.7161 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020661 | 0.020661 | 0.020661 | 0.0 | 0.43 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.064275 | 0.064275 | 0.064275 | 0.0 | 1.34 Other | | 0.01025 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214447 ave 214447 max 214447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214447 Ave neighs/atom = 107.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885175476543, Press = -1.07634385828381 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 295.86343 -8164.8471 0 -8088.3987 1576.6289 23341.38 120000 286.06817 -8164.8362 0 -8090.9188 590.07111 23355.215 Loop time of 4.80522 on 1 procs for 1000 steps with 2000 atoms Performance: 17.980 ns/day, 1.335 hours/ns, 208.107 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7114 | 4.7114 | 4.7114 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020022 | 0.020022 | 0.020022 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.063735 | 0.063735 | 0.063735 | 0.0 | 1.33 Other | | 0.01005 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214218 ave 214218 max 214218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214218 Ave neighs/atom = 107.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902407001439, Press = -0.94975584499768 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 286.06817 -8164.8362 0 -8090.9188 590.07111 23355.215 121000 301.88931 -8164.9419 0 -8086.9364 -199.97427 23368.944 Loop time of 4.88047 on 1 procs for 1000 steps with 2000 atoms Performance: 17.703 ns/day, 1.356 hours/ns, 204.899 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7852 | 4.7852 | 4.7852 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020235 | 0.020235 | 0.020235 | 0.0 | 0.41 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.065133 | 0.065133 | 0.065133 | 0.0 | 1.33 Other | | 0.009837 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214277 ave 214277 max 214277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214277 Ave neighs/atom = 107.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899653390983, Press = -1.00493472847 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 301.88931 -8164.9419 0 -8086.9364 -199.97427 23368.944 122000 282.14436 -8161.5034 0 -8088.5998 -780.89146 23379.963 Loop time of 4.76577 on 1 procs for 1000 steps with 2000 atoms Performance: 18.129 ns/day, 1.324 hours/ns, 209.830 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6717 | 4.6717 | 4.6717 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020339 | 0.020339 | 0.020339 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.063872 | 0.063872 | 0.063872 | 0.0 | 1.34 Other | | 0.009844 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214142 ave 214142 max 214142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214142 Ave neighs/atom = 107.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910519132662, Press = -1.09442083242076 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 282.14436 -8161.5034 0 -8088.5998 -780.89146 23379.963 123000 296.51811 -8167.0318 0 -8090.4142 -2387.0834 23403.075 Loop time of 4.81891 on 1 procs for 1000 steps with 2000 atoms Performance: 17.929 ns/day, 1.339 hours/ns, 207.516 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7203 | 4.7203 | 4.7203 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024554 | 0.024554 | 0.024554 | 0.0 | 0.51 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.064311 | 0.064311 | 0.064311 | 0.0 | 1.33 Other | | 0.009728 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214063 ave 214063 max 214063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214063 Ave neighs/atom = 107.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.917610112565, Press = -0.93899701901985 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 296.51811 -8167.0318 0 -8090.4142 -2387.0834 23403.075 124000 294.13591 -8164.6137 0 -8088.6117 -3369.4324 23415.218 Loop time of 4.78 on 1 procs for 1000 steps with 2000 atoms Performance: 18.075 ns/day, 1.328 hours/ns, 209.205 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6866 | 4.6866 | 4.6866 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019901 | 0.019901 | 0.019901 | 0.0 | 0.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.063946 | 0.063946 | 0.063946 | 0.0 | 1.34 Other | | 0.009578 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214075 ave 214075 max 214075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214075 Ave neighs/atom = 107.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922330997718, Press = -0.658480414348323 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 294.13591 -8164.6137 0 -8088.6117 -3369.4324 23415.218 125000 292.66213 -8163.3573 0 -8087.736 -1444.9027 23389.071 Loop time of 4.85755 on 1 procs for 1000 steps with 2000 atoms Performance: 17.787 ns/day, 1.349 hours/ns, 205.865 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 | 4.7617 | 4.7617 | 4.7617 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020304 | 0.020304 | 0.020304 | 0.0 | 0.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.065187 | 0.065187 | 0.065187 | 0.0 | 1.34 Other | | 0.01037 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214047 ave 214047 max 214047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214047 Ave neighs/atom = 107.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.914049370572, Press = -0.314538936528397 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 292.66213 -8163.3573 0 -8087.736 -1444.9027 23389.071 126000 289.57383 -8165.6947 0 -8090.8715 417.54444 23354.572 Loop time of 4.80432 on 1 procs for 1000 steps with 2000 atoms Performance: 17.984 ns/day, 1.335 hours/ns, 208.146 timesteps/s 94.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7153 | 4.7153 | 4.7153 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01879 | 0.01879 | 0.01879 | 0.0 | 0.39 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.06073 | 0.06073 | 0.06073 | 0.0 | 1.26 Other | | 0.009532 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213968 ave 213968 max 213968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213968 Ave neighs/atom = 106.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907759414452, Press = -0.471081172497306 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 289.57383 -8165.6947 0 -8090.8715 417.54444 23354.572 127000 287.83278 -8163.778 0 -8089.4046 1621.6284 23342.006 Loop time of 4.44653 on 1 procs for 1000 steps with 2000 atoms Performance: 19.431 ns/day, 1.235 hours/ns, 224.895 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3586 | 4.3586 | 4.3586 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018753 | 0.018753 | 0.018753 | 0.0 | 0.42 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.059415 | 0.059415 | 0.059415 | 0.0 | 1.34 Other | | 0.009713 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214265 ave 214265 max 214265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214265 Ave neighs/atom = 107.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898299282028, Press = -0.547889338165129 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 287.83278 -8163.778 0 -8089.4046 1621.6284 23342.006 128000 295.86669 -8163.5283 0 -8087.079 4074.0899 23307.46 Loop time of 5.01787 on 1 procs for 1000 steps with 2000 atoms Performance: 17.218 ns/day, 1.394 hours/ns, 199.288 timesteps/s 87.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9038 | 4.9038 | 4.9038 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018768 | 0.018768 | 0.018768 | 0.0 | 0.37 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.085879 | 0.085879 | 0.085879 | 0.0 | 1.71 Other | | 0.009412 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214138 ave 214138 max 214138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214138 Ave neighs/atom = 107.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88060842015, Press = -1.22570405882527 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 295.86669 -8163.5283 0 -8087.079 4074.0899 23307.46 129000 296.88335 -8166.2904 0 -8089.5784 135.1268 23357.36 Loop time of 5.86712 on 1 procs for 1000 steps with 2000 atoms Performance: 14.726 ns/day, 1.630 hours/ns, 170.441 timesteps/s 74.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7496 | 5.7496 | 5.7496 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018219 | 0.018219 | 0.018219 | 0.0 | 0.31 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.073613 | 0.073613 | 0.073613 | 0.0 | 1.25 Other | | 0.0257 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214318 ave 214318 max 214318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214318 Ave neighs/atom = 107.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889236450977, Press = -1.15197676895779 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 296.88335 -8166.2904 0 -8089.5784 135.1268 23357.36 130000 299.83758 -8163.4667 0 -8085.9914 -934.06354 23381.358 Loop time of 4.46529 on 1 procs for 1000 steps with 2000 atoms Performance: 19.349 ns/day, 1.240 hours/ns, 223.949 timesteps/s 97.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3786 | 4.3786 | 4.3786 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018645 | 0.018645 | 0.018645 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.058347 | 0.058347 | 0.058347 | 0.0 | 1.31 Other | | 0.009728 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214172 ave 214172 max 214172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214172 Ave neighs/atom = 107.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907083234985, Press = -0.893743677888307 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 299.83758 -8163.4667 0 -8085.9914 -934.06354 23381.358 131000 293.39718 -8165.2936 0 -8089.4824 -2626.5054 23401.309 Loop time of 4.56074 on 1 procs for 1000 steps with 2000 atoms Performance: 18.944 ns/day, 1.267 hours/ns, 219.263 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4697 | 4.4697 | 4.4697 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019608 | 0.019608 | 0.019608 | 0.0 | 0.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.061459 | 0.061459 | 0.061459 | 0.0 | 1.35 Other | | 0.009948 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213960 ave 213960 max 213960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213960 Ave neighs/atom = 106.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91036688602, Press = -0.740587606126988 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 293.39718 -8165.2936 0 -8089.4824 -2626.5054 23401.309 132000 287.20304 -8163.9198 0 -8089.7091 -810.66132 23374.468 Loop time of 4.44534 on 1 procs for 1000 steps with 2000 atoms Performance: 19.436 ns/day, 1.235 hours/ns, 224.955 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3582 | 4.3582 | 4.3582 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018747 | 0.018747 | 0.018747 | 0.0 | 0.42 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.058729 | 0.058729 | 0.058729 | 0.0 | 1.32 Other | | 0.00967 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214172 ave 214172 max 214172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214172 Ave neighs/atom = 107.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.913542168726, Press = -0.493198351961739 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 287.20304 -8163.9198 0 -8089.7091 -810.66132 23374.468 133000 303.00763 -8164.8537 0 -8086.5593 -200.5566 23367.888 Loop time of 4.60239 on 1 procs for 1000 steps with 2000 atoms Performance: 18.773 ns/day, 1.278 hours/ns, 217.278 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5112 | 4.5112 | 4.5112 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019355 | 0.019355 | 0.019355 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.061677 | 0.061677 | 0.061677 | 0.0 | 1.34 Other | | 0.01013 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214181 ave 214181 max 214181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214181 Ave neighs/atom = 107.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912063492874, Press = -0.446253799817007 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 303.00763 -8164.8537 0 -8086.5593 -200.5566 23367.888 134000 285.60614 -8163.7452 0 -8089.9472 266.79442 23362.22 Loop time of 4.82024 on 1 procs for 1000 steps with 2000 atoms Performance: 17.924 ns/day, 1.339 hours/ns, 207.458 timesteps/s 94.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7297 | 4.7297 | 4.7297 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019186 | 0.019186 | 0.019186 | 0.0 | 0.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.061594 | 0.061594 | 0.061594 | 0.0 | 1.28 Other | | 0.009739 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214139 ave 214139 max 214139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214139 Ave neighs/atom = 107.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.92790101958, Press = -0.188129169803592 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 285.60614 -8163.7452 0 -8089.9472 266.79442 23362.22 135000 292.98391 -8162.4408 0 -8086.7364 -160.87753 23368.853 Loop time of 4.55194 on 1 procs for 1000 steps with 2000 atoms Performance: 18.981 ns/day, 1.264 hours/ns, 219.687 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 | 4.4585 | 4.4585 | 4.4585 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019269 | 0.019269 | 0.019269 | 0.0 | 0.42 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.064227 | 0.064227 | 0.064227 | 0.0 | 1.41 Other | | 0.009924 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214234 ave 214234 max 214234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214234 Ave neighs/atom = 107.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938604103093, Press = -0.438248562226702 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 292.98391 -8162.4408 0 -8086.7364 -160.87753 23368.853 136000 290.05747 -8165.3756 0 -8090.4274 468.84762 23355.189 Loop time of 4.5786 on 1 procs for 1000 steps with 2000 atoms Performance: 18.870 ns/day, 1.272 hours/ns, 218.407 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 | 4.4875 | 4.4875 | 4.4875 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019171 | 0.019171 | 0.019171 | 0.0 | 0.42 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.061968 | 0.061968 | 0.061968 | 0.0 | 1.35 Other | | 0.00995 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214129 ave 214129 max 214129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214129 Ave neighs/atom = 107.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.943944589586, Press = -0.342107036926343 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 290.05747 -8165.3756 0 -8090.4274 468.84762 23355.189 137000 301.20097 -8166.5565 0 -8088.7289 1884.1922 23339.638 Loop time of 4.82415 on 1 procs for 1000 steps with 2000 atoms Performance: 17.910 ns/day, 1.340 hours/ns, 207.290 timesteps/s 93.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7341 | 4.7341 | 4.7341 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019036 | 0.019036 | 0.019036 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.060803 | 0.060803 | 0.060803 | 0.0 | 1.26 Other | | 0.01015 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214260 ave 214260 max 214260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214260 Ave neighs/atom = 107.13 Neighbor list builds = 0 Dangerous builds = 0 23365.0914702419 ALL DONE Total wall time: 0:12:03 52170239137 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 313.02154 -8158.1185 0 -8077.2365 299.50727 23371.619 138000 319.23909 -8157.853 0 -8075.3645 -3571.3877 23434.66 Loop time of 4.66242 on 1 procs for 1000 steps with 2000 atoms Performance: 18.531 ns/day, 1.295 hours/ns, 214.481 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 | 4.5714 | 4.5714 | 4.5714 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019482 | 0.019482 | 0.019482 | 0.0 | 0.42 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.061816 | 0.061816 | 0.061816 | 0.0 | 1.33 Other | | 0.009731 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213933 ave 213933 max 213933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213933 Ave neighs/atom = 106.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.696168449626, Press = -0.311748484822157 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 319.23909 -8157.853 0 -8075.3645 -3571.3877 23434.66 139000 309.49149 -8162.467 0 -8082.4972 822.31239 23360.023 Loop time of 4.95907 on 1 procs for 1000 steps with 2000 atoms Performance: 17.423 ns/day, 1.378 hours/ns, 201.651 timesteps/s 93.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.865 | 4.865 | 4.865 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020617 | 0.020617 | 0.020617 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.063494 | 0.063494 | 0.063494 | 0.0 | 1.28 Other | | 0.009916 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213585 ave 213585 max 213585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213585 Ave neighs/atom = 106.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.692907693649, Press = 0.307055634714509 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139000 309.49149 -8162.467 0 -8082.4972 822.31239 23360.023 140000 316.1249 -8158.451 0 -8076.7672 1501.4048 23354.8 Loop time of 5.02362 on 1 procs for 1000 steps with 2000 atoms Performance: 17.199 ns/day, 1.395 hours/ns, 199.060 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 | 4.9242 | 4.9242 | 4.9242 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021093 | 0.021093 | 0.021093 | 0.0 | 0.42 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.067656 | 0.067656 | 0.067656 | 0.0 | 1.35 Other | | 0.01069 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214218 ave 214218 max 214218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214218 Ave neighs/atom = 107.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.67973722429, Press = -0.328913284854267 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 316.1249 -8158.451 0 -8076.7672 1501.4048 23354.8 141000 313.08982 -8159.8363 0 -8078.9367 -456.91874 23384.948 Loop time of 4.922 on 1 procs for 1000 steps with 2000 atoms Performance: 17.554 ns/day, 1.367 hours/ns, 203.169 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8213 | 4.8213 | 4.8213 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021189 | 0.021189 | 0.021189 | 0.0 | 0.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.068729 | 0.068729 | 0.068729 | 0.0 | 1.40 Other | | 0.01072 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213986 ave 213986 max 213986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213986 Ave neighs/atom = 106.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.678095566632, Press = -0.420008960841797 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 313.08982 -8159.8363 0 -8078.9367 -456.91874 23384.948 142000 319.90173 -8157.8779 0 -8075.2182 -155.92639 23381.784 Loop time of 4.83903 on 1 procs for 1000 steps with 2000 atoms Performance: 17.855 ns/day, 1.344 hours/ns, 206.653 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7407 | 4.7407 | 4.7407 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020787 | 0.020787 | 0.020787 | 0.0 | 0.43 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.066974 | 0.066974 | 0.066974 | 0.0 | 1.38 Other | | 0.01053 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213817 ave 213817 max 213817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213817 Ave neighs/atom = 106.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.683915031772, Press = -0.185625507666324 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142000 319.90173 -8157.8779 0 -8075.2182 -155.92639 23381.784 143000 316.02296 -8158.621 0 -8076.9635 2002.0688 23347.365 Loop time of 4.65115 on 1 procs for 1000 steps with 2000 atoms Performance: 18.576 ns/day, 1.292 hours/ns, 215.001 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5615 | 4.5615 | 4.5615 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019325 | 0.019325 | 0.019325 | 0.0 | 0.42 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.06079 | 0.06079 | 0.06079 | 0.0 | 1.31 Other | | 0.009502 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213672 ave 213672 max 213672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213672 Ave neighs/atom = 106.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.679175103169, Press = -0.579142426544821 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143000 316.02296 -8158.621 0 -8076.9635 2002.0688 23347.365 144000 309.20332 -8156.301 0 -8076.4056 -4063.6633 23439.268 Loop time of 4.93914 on 1 procs for 1000 steps with 2000 atoms Performance: 17.493 ns/day, 1.372 hours/ns, 202.464 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8405 | 4.8405 | 4.8405 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021266 | 0.021266 | 0.021266 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.067436 | 0.067436 | 0.067436 | 0.0 | 1.37 Other | | 0.009903 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214129 ave 214129 max 214129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214129 Ave neighs/atom = 107.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.674363995713, Press = -0.498725967817346 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144000 309.20332 -8156.301 0 -8076.4056 -4063.6633 23439.268 145000 312.54813 -8159.7282 0 -8078.9686 512.51311 23370.079 Loop time of 4.45774 on 1 procs for 1000 steps with 2000 atoms Performance: 19.382 ns/day, 1.238 hours/ns, 224.329 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3707 | 4.3707 | 4.3707 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018629 | 0.018629 | 0.018629 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.05922 | 0.05922 | 0.05922 | 0.0 | 1.33 Other | | 0.00914 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213451 ave 213451 max 213451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213451 Ave neighs/atom = 106.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.670854761479, Press = 0.152245453956901 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145000 312.54813 -8159.7282 0 -8078.9686 512.51311 23370.079 146000 307.82713 -8158.3141 0 -8078.7743 776.89808 23365.054 Loop time of 4.48517 on 1 procs for 1000 steps with 2000 atoms Performance: 19.263 ns/day, 1.246 hours/ns, 222.957 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3966 | 4.3966 | 4.3966 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018986 | 0.018986 | 0.018986 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.060303 | 0.060303 | 0.060303 | 0.0 | 1.34 Other | | 0.009285 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213966 ave 213966 max 213966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213966 Ave neighs/atom = 106.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.670779350749, Press = -0.324386825608532 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146000 307.82713 -8158.3141 0 -8078.7743 776.89808 23365.054 147000 316.36037 -8160.4208 0 -8078.6761 -558.98892 23379.264 Loop time of 5.51657 on 1 procs for 1000 steps with 2000 atoms Performance: 15.662 ns/day, 1.532 hours/ns, 181.272 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 | 5.4183 | 5.4183 | 5.4183 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019322 | 0.019322 | 0.019322 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.069469 | 0.069469 | 0.069469 | 0.0 | 1.26 Other | | 0.009461 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213993 ave 213993 max 213993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213993 Ave neighs/atom = 106.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.653654329804, Press = -0.813047606008637 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147000 316.36037 -8160.4208 0 -8078.6761 -558.98892 23379.264 148000 322.32337 -8162.1914 0 -8078.906 -4856.3623 23446.309 Loop time of 6.24835 on 1 procs for 1000 steps with 2000 atoms Performance: 13.828 ns/day, 1.736 hours/ns, 160.042 timesteps/s 75.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.122 | 6.122 | 6.122 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020627 | 0.020627 | 0.020627 | 0.0 | 0.33 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.080373 | 0.080373 | 0.080373 | 0.0 | 1.29 Other | | 0.0253 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213842 ave 213842 max 213842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213842 Ave neighs/atom = 106.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.647342562078, Press = 0.307770330142377 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148000 322.32337 -8162.1914 0 -8078.906 -4856.3623 23446.309 149000 298.63035 -8158.6621 0 -8081.4987 1882.4743 23341.962 Loop time of 5.04599 on 1 procs for 1000 steps with 2000 atoms Performance: 17.122 ns/day, 1.402 hours/ns, 198.177 timesteps/s 92.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9209 | 4.9209 | 4.9209 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02078 | 0.02078 | 0.02078 | 0.0 | 0.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.07902 | 0.07902 | 0.07902 | 0.0 | 1.57 Other | | 0.02523 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213677 ave 213677 max 213677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213677 Ave neighs/atom = 106.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.624814630851, Press = 0.214793479260697 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149000 298.63035 -8158.6621 0 -8081.4987 1882.4743 23341.962 150000 314.552 -8158.6374 0 -8077.36 605.19334 23366.495 Loop time of 4.92 on 1 procs for 1000 steps with 2000 atoms Performance: 17.561 ns/day, 1.367 hours/ns, 203.252 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.82 | 4.82 | 4.82 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021617 | 0.021617 | 0.021617 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.068328 | 0.068328 | 0.068328 | 0.0 | 1.39 Other | | 0.01004 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213841 ave 213841 max 213841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213841 Ave neighs/atom = 106.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.618940756698, Press = -0.474490275319004 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150000 314.552 -8158.6374 0 -8077.36 605.19334 23366.495 151000 310.89621 -8159.2582 0 -8078.9255 -2199.4698 23405.357 Loop time of 4.97602 on 1 procs for 1000 steps with 2000 atoms Performance: 17.363 ns/day, 1.382 hours/ns, 200.964 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8749 | 4.8749 | 4.8749 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021715 | 0.021715 | 0.021715 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.069296 | 0.069296 | 0.069296 | 0.0 | 1.39 Other | | 0.01012 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213893 ave 213893 max 213893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213893 Ave neighs/atom = 106.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.622489201356, Press = -0.276146466242361 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151000 310.89621 -8159.2582 0 -8078.9255 -2199.4698 23405.357 152000 318.03012 -8157.286 0 -8075.1099 -441.69701 23382.828 Loop time of 4.95434 on 1 procs for 1000 steps with 2000 atoms Performance: 17.439 ns/day, 1.376 hours/ns, 201.843 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8544 | 4.8544 | 4.8544 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021609 | 0.021609 | 0.021609 | 0.0 | 0.44 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.068465 | 0.068465 | 0.068465 | 0.0 | 1.38 Other | | 0.009878 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213689 ave 213689 max 213689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213689 Ave neighs/atom = 106.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.628375741328, Press = 0.26411439381195 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152000 318.03012 -8157.286 0 -8075.1099 -441.69701 23382.828 153000 320.25862 -8159.7194 0 -8076.9675 2787.7066 23335.536 Loop time of 5.02891 on 1 procs for 1000 steps with 2000 atoms Performance: 17.181 ns/day, 1.397 hours/ns, 198.850 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 | 4.9307 | 4.9307 | 4.9307 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021267 | 0.021267 | 0.021267 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.066857 | 0.066857 | 0.066857 | 0.0 | 1.33 Other | | 0.0101 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213744 ave 213744 max 213744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213744 Ave neighs/atom = 106.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.62585408269, Press = 0.0360303639729018 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153000 320.25862 -8159.7194 0 -8076.9675 2787.7066 23335.536 154000 305.49162 -8160.0281 0 -8081.0918 -189.59176 23375.417 Loop time of 4.593 on 1 procs for 1000 steps with 2000 atoms Performance: 18.811 ns/day, 1.276 hours/ns, 217.723 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5018 | 4.5018 | 4.5018 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019596 | 0.019596 | 0.019596 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.062191 | 0.062191 | 0.062191 | 0.0 | 1.35 Other | | 0.009392 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213984 ave 213984 max 213984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213984 Ave neighs/atom = 106.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.62294135656, Press = -0.850969805614291 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154000 305.49162 -8160.0281 0 -8081.0918 -189.59176 23375.417 155000 310.76884 -8157.2325 0 -8076.9327 -2752.0473 23418.467 Loop time of 5.09504 on 1 procs for 1000 steps with 2000 atoms Performance: 16.958 ns/day, 1.415 hours/ns, 196.269 timesteps/s 87.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9616 | 4.9616 | 4.9616 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01892 | 0.01892 | 0.01892 | 0.0 | 0.37 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.10513 | 0.10513 | 0.10513 | 0.0 | 2.06 Other | | 0.009424 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213839 ave 213839 max 213839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213839 Ave neighs/atom = 106.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.608424221063, Press = 0.0402772854600693 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155000 310.76884 -8157.2325 0 -8076.9327 -2752.0473 23418.467 156000 303.81497 -8159.165 0 -8080.662 955.29808 23356.878 Loop time of 5.93953 on 1 procs for 1000 steps with 2000 atoms Performance: 14.547 ns/day, 1.650 hours/ns, 168.363 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 | 5.8301 | 5.8301 | 5.8301 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019763 | 0.019763 | 0.019763 | 0.0 | 0.33 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.079978 | 0.079978 | 0.079978 | 0.0 | 1.35 Other | | 0.009645 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213594 ave 213594 max 213594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213594 Ave neighs/atom = 106.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.601380420647, Press = 0.0984781210316134 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156000 303.81497 -8159.165 0 -8080.662 955.29808 23356.878 157000 322.12434 -8159.8308 0 -8076.5967 -73.950964 23377.561 Loop time of 5.98302 on 1 procs for 1000 steps with 2000 atoms Performance: 14.441 ns/day, 1.662 hours/ns, 167.140 timesteps/s 75.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.87 | 5.87 | 5.87 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019841 | 0.019841 | 0.019841 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.083547 | 0.083547 | 0.083547 | 0.0 | 1.40 Other | | 0.009573 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213882 ave 213882 max 213882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213882 Ave neighs/atom = 106.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.602992174989, Press = -0.376372988385717 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157000 322.12434 -8159.8308 0 -8076.5967 -73.950964 23377.561 158000 313.54 -8159.1894 0 -8078.1735 164.25754 23377.022 Loop time of 5.18752 on 1 procs for 1000 steps with 2000 atoms Performance: 16.655 ns/day, 1.441 hours/ns, 192.770 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 | 5.0382 | 5.0382 | 5.0382 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054566 | 0.054566 | 0.054566 | 0.0 | 1.05 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.085139 | 0.085139 | 0.085139 | 0.0 | 1.64 Other | | 0.009594 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213869 ave 213869 max 213869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213869 Ave neighs/atom = 106.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.621947686213, Press = -0.124360254581663 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158000 313.54 -8159.1894 0 -8078.1735 164.25754 23377.022 159000 323.19392 -8157.1619 0 -8073.6515 -550.07503 23385.705 Loop time of 5.27629 on 1 procs for 1000 steps with 2000 atoms Performance: 16.375 ns/day, 1.466 hours/ns, 189.527 timesteps/s 88.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1722 | 5.1722 | 5.1722 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019688 | 0.019688 | 0.019688 | 0.0 | 0.37 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.074545 | 0.074545 | 0.074545 | 0.0 | 1.41 Other | | 0.009891 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214008 ave 214008 max 214008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214008 Ave neighs/atom = 107.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.634151658996, Press = 0.127191682774692 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159000 323.19392 -8157.1619 0 -8073.6515 -550.07503 23385.705 160000 307.17035 -8158.8881 0 -8079.5181 3135.2324 23331.337 Loop time of 5.59279 on 1 procs for 1000 steps with 2000 atoms Performance: 15.448 ns/day, 1.554 hours/ns, 178.802 timesteps/s 84.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4901 | 5.4901 | 5.4901 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028681 | 0.028681 | 0.028681 | 0.0 | 0.51 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.064274 | 0.064274 | 0.064274 | 0.0 | 1.15 Other | | 0.009675 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213581 ave 213581 max 213581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213581 Ave neighs/atom = 106.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.650471349568, Press = -0.0667654431605042 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 160000 307.17035 -8158.8881 0 -8079.5181 3135.2324 23331.337 161000 311.1469 -8161.1426 0 -8080.745 -319.28115 23376.99 Loop time of 5.81636 on 1 procs for 1000 steps with 2000 atoms Performance: 14.855 ns/day, 1.616 hours/ns, 171.929 timesteps/s 84.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6783 | 5.6783 | 5.6783 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036584 | 0.036584 | 0.036584 | 0.0 | 0.63 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.091682 | 0.091682 | 0.091682 | 0.0 | 1.58 Other | | 0.009756 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214080 ave 214080 max 214080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214080 Ave neighs/atom = 107.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.661247363197, Press = -0.735263745377416 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 161000 311.1469 -8161.1426 0 -8080.745 -319.28115 23376.99 162000 310.29152 -8159.8692 0 -8079.6927 -1588.5305 23397.502 Loop time of 5.43635 on 1 procs for 1000 steps with 2000 atoms Performance: 15.893 ns/day, 1.510 hours/ns, 183.947 timesteps/s 90.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.338 | 5.338 | 5.338 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021016 | 0.021016 | 0.021016 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.067341 | 0.067341 | 0.067341 | 0.0 | 1.24 Other | | 0.009982 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213757 ave 213757 max 213757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213757 Ave neighs/atom = 106.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.647425069177, Press = -0.0654519712385568 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 162000 310.29152 -8159.8692 0 -8079.6927 -1588.5305 23397.502 163000 309.77844 -8157.6974 0 -8077.6534 1346.6647 23356.808 Loop time of 5.71974 on 1 procs for 1000 steps with 2000 atoms Performance: 15.106 ns/day, 1.589 hours/ns, 174.833 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 | 5.6261 | 5.6261 | 5.6261 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019982 | 0.019982 | 0.019982 | 0.0 | 0.35 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.063821 | 0.063821 | 0.063821 | 0.0 | 1.12 Other | | 0.009775 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213852 ave 213852 max 213852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213852 Ave neighs/atom = 106.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.652814563065, Press = 0.0327399584844681 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 163000 309.77844 -8157.6974 0 -8077.6534 1346.6647 23356.808 164000 321.22476 -8161.2689 0 -8078.2673 1944.4094 23344.733 Loop time of 6.19714 on 1 procs for 1000 steps with 2000 atoms Performance: 13.942 ns/day, 1.721 hours/ns, 161.365 timesteps/s 80.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0836 | 6.0836 | 6.0836 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034628 | 0.034628 | 0.034628 | 0.0 | 0.56 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.068925 | 0.068925 | 0.068925 | 0.0 | 1.11 Other | | 0.009959 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213641 ave 213641 max 213641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213641 Ave neighs/atom = 106.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.652229693277, Press = -0.695649167266948 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 164000 321.22476 -8161.2689 0 -8078.2673 1944.4094 23344.733 165000 314.28121 -8162.349 0 -8081.1416 -4077.0939 23436.012 Loop time of 6.66425 on 1 procs for 1000 steps with 2000 atoms Performance: 12.965 ns/day, 1.851 hours/ns, 150.054 timesteps/s 74.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5238 | 6.5238 | 6.5238 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02183 | 0.02183 | 0.02183 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10844 | 0.10844 | 0.10844 | 0.0 | 1.63 Other | | 0.01016 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214136 ave 214136 max 214136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214136 Ave neighs/atom = 107.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.647770284992, Press = -0.295438143591994 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 165000 314.28121 -8162.349 0 -8081.1416 -4077.0939 23436.012 166000 311.91869 -8157.3731 0 -8076.7761 1184.4945 23361.234 Loop time of 5.11958 on 1 procs for 1000 steps with 2000 atoms Performance: 16.876 ns/day, 1.422 hours/ns, 195.328 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 | 4.9978 | 4.9978 | 4.9978 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019467 | 0.019467 | 0.019467 | 0.0 | 0.38 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.092678 | 0.092678 | 0.092678 | 0.0 | 1.81 Other | | 0.009616 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213773 ave 213773 max 213773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213773 Ave neighs/atom = 106.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.633076476429, Press = 0.267317963459219 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 166000 311.91869 -8157.3731 0 -8076.7761 1184.4945 23361.234 167000 309.81678 -8160.3202 0 -8080.2664 2331.1379 23345.371 Loop time of 5.15889 on 1 procs for 1000 steps with 2000 atoms Performance: 16.748 ns/day, 1.433 hours/ns, 193.840 timesteps/s 87.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0464 | 5.0464 | 5.0464 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030908 | 0.030908 | 0.030908 | 0.0 | 0.60 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.072147 | 0.072147 | 0.072147 | 0.0 | 1.40 Other | | 0.009436 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213733 ave 213733 max 213733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213733 Ave neighs/atom = 106.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.634973806499, Press = -0.402658182796781 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167000 309.81678 -8160.3202 0 -8080.2664 2331.1379 23345.371 168000 314.59829 -8157.791 0 -8076.5016 -2916.3673 23420.982 Loop time of 6.19754 on 1 procs for 1000 steps with 2000 atoms Performance: 13.941 ns/day, 1.722 hours/ns, 161.354 timesteps/s 72.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0048 | 6.0048 | 6.0048 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019077 | 0.019077 | 0.019077 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14047 | 0.14047 | 0.14047 | 0.0 | 2.27 Other | | 0.03321 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213996 ave 213996 max 213996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213996 Ave neighs/atom = 106.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.627153146089, Press = -0.332888649735601 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168000 314.59829 -8157.791 0 -8076.5016 -2916.3673 23420.982 169000 312.64344 -8158.9167 0 -8078.1325 -558.31441 23382.524 Loop time of 5.06304 on 1 procs for 1000 steps with 2000 atoms Performance: 17.065 ns/day, 1.406 hours/ns, 197.510 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 | 4.9767 | 4.9767 | 4.9767 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018457 | 0.018457 | 0.018457 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.058551 | 0.058551 | 0.058551 | 0.0 | 1.16 Other | | 0.009275 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213596 ave 213596 max 213596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213596 Ave neighs/atom = 106.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.6467857774, Press = 0.111347705532847 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 169000 312.64344 -8158.9167 0 -8078.1325 -558.31441 23382.524 170000 321.17865 -8159.0258 0 -8076.0361 631.9903 23368.574 Loop time of 5.4189 on 1 procs for 1000 steps with 2000 atoms Performance: 15.944 ns/day, 1.505 hours/ns, 184.539 timesteps/s 79.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3079 | 5.3079 | 5.3079 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028173 | 0.028173 | 0.028173 | 0.0 | 0.52 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.073443 | 0.073443 | 0.073443 | 0.0 | 1.36 Other | | 0.009331 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213845 ave 213845 max 213845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213845 Ave neighs/atom = 106.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.654636443957, Press = -0.0638504860918114 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 170000 321.17865 -8159.0258 0 -8076.0361 631.9903 23368.574 171000 299.94646 -8156.5838 0 -8079.0803 -155.70176 23382.103 Loop time of 5.59683 on 1 procs for 1000 steps with 2000 atoms Performance: 15.437 ns/day, 1.555 hours/ns, 178.673 timesteps/s 78.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4956 | 5.4956 | 5.4956 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018293 | 0.018293 | 0.018293 | 0.0 | 0.33 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.073793 | 0.073793 | 0.073793 | 0.0 | 1.32 Other | | 0.009143 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213953 ave 213953 max 213953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213953 Ave neighs/atom = 106.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.674649878662, Press = -0.285075122831517 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 171000 299.94646 -8156.5838 0 -8079.0803 -155.70176 23382.103 172000 323.89583 -8160.0648 0 -8076.373 -1421.6917 23397.538 Loop time of 4.60727 on 1 procs for 1000 steps with 2000 atoms Performance: 18.753 ns/day, 1.280 hours/ns, 217.048 timesteps/s 91.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5249 | 4.5249 | 4.5249 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017272 | 0.017272 | 0.017272 | 0.0 | 0.37 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.055998 | 0.055998 | 0.055998 | 0.0 | 1.22 Other | | 0.009065 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213693 ave 213693 max 213693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213693 Ave neighs/atom = 106.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.683339708036, Press = -0.128103529223798 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 172000 323.89583 -8160.0648 0 -8076.373 -1421.6917 23397.538 173000 308.87031 -8162.431 0 -8082.6217 209.31162 23363.662 Loop time of 4.24596 on 1 procs for 1000 steps with 2000 atoms Performance: 20.349 ns/day, 1.179 hours/ns, 235.518 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 | 4.1631 | 4.1631 | 4.1631 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01768 | 0.01768 | 0.01768 | 0.0 | 0.42 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.05602 | 0.05602 | 0.05602 | 0.0 | 1.32 Other | | 0.009173 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213892 ave 213892 max 213892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213892 Ave neighs/atom = 106.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.67622973287, Press = -0.12901902679905 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 173000 308.87031 -8162.431 0 -8082.6217 209.31162 23363.662 174000 312.31618 -8158.4918 0 -8077.7921 124.62796 23373.152 Loop time of 4.40799 on 1 procs for 1000 steps with 2000 atoms Performance: 19.601 ns/day, 1.224 hours/ns, 226.861 timesteps/s 98.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3118 | 4.3118 | 4.3118 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018218 | 0.018218 | 0.018218 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.068564 | 0.068564 | 0.068564 | 0.0 | 1.56 Other | | 0.009361 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213948 ave 213948 max 213948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213948 Ave neighs/atom = 106.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.670422638594, Press = -0.331169862670734 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174000 312.31618 -8158.4918 0 -8077.7921 124.62796 23373.152 175000 319.85428 -8157.7379 0 -8075.0904 -4512.9675 23446.135 Loop time of 4.86133 on 1 procs for 1000 steps with 2000 atoms Performance: 17.773 ns/day, 1.350 hours/ns, 205.705 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 | 4.7682 | 4.7682 | 4.7682 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026137 | 0.026137 | 0.026137 | 0.0 | 0.54 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.057452 | 0.057452 | 0.057452 | 0.0 | 1.18 Other | | 0.009534 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213884 ave 213884 max 213884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213884 Ave neighs/atom = 106.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.666345297345, Press = -0.232564717677316 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 175000 319.85428 -8157.7379 0 -8075.0904 -4512.9675 23446.135 176000 311.13641 -8160.8402 0 -8080.4454 1484.4926 23352.615 Loop time of 4.97647 on 1 procs for 1000 steps with 2000 atoms Performance: 17.362 ns/day, 1.382 hours/ns, 200.945 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 | 4.8683 | 4.8683 | 4.8683 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018453 | 0.018453 | 0.018453 | 0.0 | 0.37 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.074169 | 0.074169 | 0.074169 | 0.0 | 1.49 Other | | 0.01558 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213613 ave 213613 max 213613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213613 Ave neighs/atom = 106.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.670293939424, Press = 0.407801913782421 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 176000 311.13641 -8160.8402 0 -8080.4454 1484.4926 23352.615 177000 322.49054 -8158.2197 0 -8074.891 1747.3909 23361.452 Loop time of 5.27968 on 1 procs for 1000 steps with 2000 atoms Performance: 16.365 ns/day, 1.467 hours/ns, 189.406 timesteps/s 80.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1691 | 5.1691 | 5.1691 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025825 | 0.025825 | 0.025825 | 0.0 | 0.49 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.07552 | 0.07552 | 0.07552 | 0.0 | 1.43 Other | | 0.009247 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213972 ave 213972 max 213972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213972 Ave neighs/atom = 106.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.680427860486, Press = -0.367775941648747 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 177000 322.49054 -8158.2197 0 -8074.891 1747.3909 23361.452 178000 312.15797 -8159.3899 0 -8078.731 -1673.4026 23398.212 Loop time of 4.56956 on 1 procs for 1000 steps with 2000 atoms Performance: 18.908 ns/day, 1.269 hours/ns, 218.839 timesteps/s 93.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4866 | 4.4866 | 4.4866 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017602 | 0.017602 | 0.017602 | 0.0 | 0.39 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.056087 | 0.056087 | 0.056087 | 0.0 | 1.23 Other | | 0.009235 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214043 ave 214043 max 214043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214043 Ave neighs/atom = 107.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.688888574639, Press = -0.238688950791125 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 178000 312.15797 -8159.3899 0 -8078.731 -1673.4026 23398.212 179000 314.35394 -8157.5485 0 -8076.3222 -778.6219 23387.976 Loop time of 5.00527 on 1 procs for 1000 steps with 2000 atoms Performance: 17.262 ns/day, 1.390 hours/ns, 199.789 timesteps/s 85.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.922 | 4.922 | 4.922 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017947 | 0.017947 | 0.017947 | 0.0 | 0.36 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.056022 | 0.056022 | 0.056022 | 0.0 | 1.12 Other | | 0.009306 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213825 ave 213825 max 213825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213825 Ave neighs/atom = 106.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.70730638588, Press = 0.141410277561876 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 179000 314.35394 -8157.5485 0 -8076.3222 -778.6219 23387.976 180000 308.52583 -8159.8698 0 -8080.1495 4059.2029 23312.538 Loop time of 4.82994 on 1 procs for 1000 steps with 2000 atoms Performance: 17.888 ns/day, 1.342 hours/ns, 207.042 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 | 4.7378 | 4.7378 | 4.7378 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019819 | 0.019819 | 0.019819 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.062474 | 0.062474 | 0.062474 | 0.0 | 1.29 Other | | 0.009845 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213851 ave 213851 max 213851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213851 Ave neighs/atom = 106.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.708245609469, Press = 0.0522029734134188 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 180000 308.52583 -8159.8698 0 -8080.1495 4059.2029 23312.538 181000 313.26693 -8158.5799 0 -8077.6345 -733.27243 23383.437 Loop time of 4.6871 on 1 procs for 1000 steps with 2000 atoms Performance: 18.434 ns/day, 1.302 hours/ns, 213.352 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.594 | 4.594 | 4.594 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019883 | 0.019883 | 0.019883 | 0.0 | 0.42 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.063396 | 0.063396 | 0.063396 | 0.0 | 1.35 Other | | 0.009793 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214205 ave 214205 max 214205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214205 Ave neighs/atom = 107.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.708584510015, Press = -0.682349039041705 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 181000 313.26693 -8158.5799 0 -8077.6345 -733.27243 23383.437 182000 316.004 -8157.9818 0 -8076.3292 -1977.6096 23407.761 Loop time of 4.68962 on 1 procs for 1000 steps with 2000 atoms Performance: 18.424 ns/day, 1.303 hours/ns, 213.237 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5967 | 4.5967 | 4.5967 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01985 | 0.01985 | 0.01985 | 0.0 | 0.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.063312 | 0.063312 | 0.063312 | 0.0 | 1.35 Other | | 0.009743 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213909 ave 213909 max 213909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213909 Ave neighs/atom = 106.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.728247880395, Press = -0.0478161458398324 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 182000 316.004 -8157.9818 0 -8076.3292 -1977.6096 23407.761 183000 312.27804 -8158.6099 0 -8077.92 1013.133 23365.526 Loop time of 5.30059 on 1 procs for 1000 steps with 2000 atoms Performance: 16.300 ns/day, 1.472 hours/ns, 188.658 timesteps/s 90.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2063 | 5.2063 | 5.2063 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020089 | 0.020089 | 0.020089 | 0.0 | 0.38 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.064522 | 0.064522 | 0.064522 | 0.0 | 1.22 Other | | 0.00963 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213925 ave 213925 max 213925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213925 Ave neighs/atom = 106.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.732534278772, Press = 0.142698978438593 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 183000 312.27804 -8158.6099 0 -8077.92 1013.133 23365.526 184000 301.64269 -8159.8594 0 -8081.9176 2334.3063 23342.524 Loop time of 5.30078 on 1 procs for 1000 steps with 2000 atoms Performance: 16.299 ns/day, 1.472 hours/ns, 188.651 timesteps/s 89.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2075 | 5.2075 | 5.2075 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019842 | 0.019842 | 0.019842 | 0.0 | 0.37 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.063924 | 0.063924 | 0.063924 | 0.0 | 1.21 Other | | 0.009529 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213797 ave 213797 max 213797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213797 Ave neighs/atom = 106.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.734625587731, Press = -0.437642166927315 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 184000 301.64269 -8159.8594 0 -8081.9176 2334.3063 23342.524 185000 317.42444 -8160.2653 0 -8078.2456 -1309.5716 23395.587 Loop time of 4.86822 on 1 procs for 1000 steps with 2000 atoms Performance: 17.748 ns/day, 1.352 hours/ns, 205.414 timesteps/s 96.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7735 | 4.7735 | 4.7735 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020163 | 0.020163 | 0.020163 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.064985 | 0.064985 | 0.064985 | 0.0 | 1.33 Other | | 0.009585 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214189 ave 214189 max 214189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214189 Ave neighs/atom = 107.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.719629285771, Press = -0.341878278770659 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 185000 317.42444 -8160.2653 0 -8078.2456 -1309.5716 23395.587 186000 315.50859 -8161.0807 0 -8079.5561 -159.77987 23375.645 Loop time of 4.57327 on 1 procs for 1000 steps with 2000 atoms Performance: 18.892 ns/day, 1.270 hours/ns, 218.662 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 | 4.4838 | 4.4838 | 4.4838 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019311 | 0.019311 | 0.019311 | 0.0 | 0.42 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.060916 | 0.060916 | 0.060916 | 0.0 | 1.33 Other | | 0.009212 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213863 ave 213863 max 213863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213863 Ave neighs/atom = 106.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.721750776351, Press = 0.30030440417954 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 186000 315.50859 -8161.0807 0 -8079.5561 -159.77987 23375.645 187000 311.6279 -8158.492 0 -8077.9701 1290.2464 23359.766 Loop time of 4.18524 on 1 procs for 1000 steps with 2000 atoms Performance: 20.644 ns/day, 1.163 hours/ns, 238.935 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1056 | 4.1056 | 4.1056 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017221 | 0.017221 | 0.017221 | 0.0 | 0.41 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.053785 | 0.053785 | 0.053785 | 0.0 | 1.29 Other | | 0.008597 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214013 ave 214013 max 214013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214013 Ave neighs/atom = 107.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.712877914661, Press = -0.290211117592208 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 187000 311.6279 -8158.492 0 -8077.9701 1290.2464 23359.766 188000 311.12542 -8158.8112 0 -8078.4192 -545.20004 23389.055 Loop time of 4.13807 on 1 procs for 1000 steps with 2000 atoms Performance: 20.879 ns/day, 1.149 hours/ns, 241.659 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0587 | 4.0587 | 4.0587 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017258 | 0.017258 | 0.017258 | 0.0 | 0.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.053223 | 0.053223 | 0.053223 | 0.0 | 1.29 Other | | 0.008899 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213993 ave 213993 max 213993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213993 Ave neighs/atom = 106.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.73053077767, Press = -0.164447836087695 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 188000 311.12542 -8158.8112 0 -8078.4192 -545.20004 23389.055 189000 313.77876 -8159.2512 0 -8078.1736 121.71025 23379.588 Loop time of 4.26838 on 1 procs for 1000 steps with 2000 atoms Performance: 20.242 ns/day, 1.186 hours/ns, 234.281 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 | 4.1807 | 4.1807 | 4.1807 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017016 | 0.017016 | 0.017016 | 0.0 | 0.40 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.052679 | 0.052679 | 0.052679 | 0.0 | 1.23 Other | | 0.01802 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213838 ave 213838 max 213838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213838 Ave neighs/atom = 106.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.741147135305, Press = 0.12160702519748 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 189000 313.77876 -8159.2512 0 -8078.1736 121.71025 23379.588 190000 302.15778 -8159.7116 0 -8081.6368 1403.309 23352.381 Loop time of 4.17295 on 1 procs for 1000 steps with 2000 atoms Performance: 20.705 ns/day, 1.159 hours/ns, 239.639 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0938 | 4.0938 | 4.0938 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017133 | 0.017133 | 0.017133 | 0.0 | 0.41 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.05321 | 0.05321 | 0.05321 | 0.0 | 1.28 Other | | 0.008821 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213995 ave 213995 max 213995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213995 Ave neighs/atom = 106.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.750167458757, Press = -0.310739768874566 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 190000 302.15778 -8159.7116 0 -8081.6368 1403.309 23352.381 191000 315.40049 -8159.4089 0 -8077.9122 -4600.3237 23446.143 Loop time of 4.16748 on 1 procs for 1000 steps with 2000 atoms Performance: 20.732 ns/day, 1.158 hours/ns, 239.953 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 | 4.0879 | 4.0879 | 4.0879 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017089 | 0.017089 | 0.017089 | 0.0 | 0.41 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.053538 | 0.053538 | 0.053538 | 0.0 | 1.28 Other | | 0.008972 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214033 ave 214033 max 214033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214033 Ave neighs/atom = 107.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.744467278437, Press = -0.364784709668361 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 191000 315.40049 -8159.4089 0 -8077.9122 -4600.3237 23446.143 192000 309.28849 -8159.7518 0 -8079.8345 152.07015 23373.732 Loop time of 3.97612 on 1 procs for 1000 steps with 2000 atoms Performance: 21.730 ns/day, 1.104 hours/ns, 251.502 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 | 3.9003 | 3.9003 | 3.9003 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016558 | 0.016558 | 0.016558 | 0.0 | 0.42 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.050642 | 0.050642 | 0.050642 | 0.0 | 1.27 Other | | 0.008578 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213657 ave 213657 max 213657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213657 Ave neighs/atom = 106.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.743911523933, Press = 0.412014740479411 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 192000 309.28849 -8159.7518 0 -8079.8345 152.07015 23373.732 193000 311.40616 -8156.8479 0 -8076.3834 1537.9958 23362.867 Loop time of 4.11391 on 1 procs for 1000 steps with 2000 atoms Performance: 21.002 ns/day, 1.143 hours/ns, 243.078 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0344 | 4.0344 | 4.0344 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017185 | 0.017185 | 0.017185 | 0.0 | 0.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.053266 | 0.053266 | 0.053266 | 0.0 | 1.29 Other | | 0.009048 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213869 ave 213869 max 213869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213869 Ave neighs/atom = 106.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.744092271178, Press = -0.162305558942783 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 193000 311.40616 -8156.8479 0 -8076.3834 1537.9958 23362.867 194000 314.63837 -8158.3988 0 -8077.0991 -1703.4229 23407.738 Loop time of 5.60011 on 1 procs for 1000 steps with 2000 atoms Performance: 15.428 ns/day, 1.556 hours/ns, 178.568 timesteps/s 77.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4871 | 5.4871 | 5.4871 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018266 | 0.018266 | 0.018266 | 0.0 | 0.33 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.085509 | 0.085509 | 0.085509 | 0.0 | 1.53 Other | | 0.00924 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213923 ave 213923 max 213923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213923 Ave neighs/atom = 106.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.742390143084, Press = -0.128997403745486 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 194000 314.63837 -8158.3988 0 -8077.0991 -1703.4229 23407.738 195000 305.01284 -8159.0545 0 -8080.2419 635.06356 23365.069 Loop time of 6.5381 on 1 procs for 1000 steps with 2000 atoms Performance: 13.215 ns/day, 1.816 hours/ns, 152.950 timesteps/s 72.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.396 | 6.396 | 6.396 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020119 | 0.020119 | 0.020119 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.095388 | 0.095388 | 0.095388 | 0.0 | 1.46 Other | | 0.02658 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213857 ave 213857 max 213857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213857 Ave neighs/atom = 106.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.746094030691, Press = 0.0330293670955056 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 195000 305.01284 -8159.0545 0 -8080.2419 635.06356 23365.069 196000 331.8542 -8158.6323 0 -8072.8842 289.84722 23379.069 Loop time of 7.36647 on 1 procs for 1000 steps with 2000 atoms Performance: 11.729 ns/day, 2.046 hours/ns, 135.750 timesteps/s 66.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.258 | 7.258 | 7.258 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020816 | 0.020816 | 0.020816 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.077914 | 0.077914 | 0.077914 | 0.0 | 1.06 Other | | 0.009738 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213952 ave 213952 max 213952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213952 Ave neighs/atom = 106.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.758751749201, Press = -0.305584069006513 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 196000 331.8542 -8158.6323 0 -8072.8842 289.84722 23379.069 197000 305.28482 -8159.1784 0 -8080.2955 -1058.0138 23395.294 Loop time of 7.15904 on 1 procs for 1000 steps with 2000 atoms Performance: 12.069 ns/day, 1.989 hours/ns, 139.684 timesteps/s 62.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0085 | 7.0085 | 7.0085 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029856 | 0.029856 | 0.029856 | 0.0 | 0.42 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.094503 | 0.094503 | 0.094503 | 0.0 | 1.32 Other | | 0.0262 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213924 ave 213924 max 213924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213924 Ave neighs/atom = 106.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.766234905367, Press = -0.133220383942744 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 197000 305.28482 -8159.1784 0 -8080.2955 -1058.0138 23395.294 198000 315.91671 -8158.4807 0 -8076.8507 953.46176 23365.395 Loop time of 4.95247 on 1 procs for 1000 steps with 2000 atoms Performance: 17.446 ns/day, 1.376 hours/ns, 201.919 timesteps/s 88.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8371 | 4.8371 | 4.8371 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033122 | 0.033122 | 0.033122 | 0.0 | 0.67 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.072698 | 0.072698 | 0.072698 | 0.0 | 1.47 Other | | 0.009503 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213809 ave 213809 max 213809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213809 Ave neighs/atom = 106.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.770381013672, Press = 0.0854663884536858 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 198000 315.91671 -8158.4807 0 -8076.8507 953.46176 23365.395 199000 310.44735 -8159.0144 0 -8078.7976 -243.80565 23383.465 Loop time of 7.66526 on 1 procs for 1000 steps with 2000 atoms Performance: 11.272 ns/day, 2.129 hours/ns, 130.459 timesteps/s 60.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4981 | 7.4981 | 7.4981 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052094 | 0.052094 | 0.052094 | 0.0 | 0.68 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10538 | 0.10538 | 0.10538 | 0.0 | 1.37 Other | | 0.00963 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213941 ave 213941 max 213941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213941 Ave neighs/atom = 106.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.775719052755, Press = -0.400037536366584 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 199000 310.44735 -8159.0144 0 -8078.7976 -243.80565 23383.465 200000 317.42332 -8158.4867 0 -8076.4673 -1951.6624 23411.308 Loop time of 7.70142 on 1 procs for 1000 steps with 2000 atoms Performance: 11.219 ns/day, 2.139 hours/ns, 129.846 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 | 7.5462 | 7.5462 | 7.5462 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036875 | 0.036875 | 0.036875 | 0.0 | 0.48 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10881 | 0.10881 | 0.10881 | 0.0 | 1.41 Other | | 0.009566 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213914 ave 213914 max 213914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213914 Ave neighs/atom = 106.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.791252368955, Press = 0.439025666309369 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 200000 317.42332 -8158.4867 0 -8076.4673 -1951.6624 23411.308 201000 310.05742 -8162.5994 0 -8082.4834 2683.1236 23330.726 Loop time of 7.42644 on 1 procs for 1000 steps with 2000 atoms Performance: 11.634 ns/day, 2.063 hours/ns, 134.654 timesteps/s 62.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3213 | 7.3213 | 7.3213 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020098 | 0.020098 | 0.020098 | 0.0 | 0.27 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.075313 | 0.075313 | 0.075313 | 0.0 | 1.01 Other | | 0.009716 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213753 ave 213753 max 213753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213753 Ave neighs/atom = 106.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.781622403907, Press = -0.0974581310121118 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 201000 310.05742 -8162.5994 0 -8082.4834 2683.1236 23330.726 202000 309.13536 -8159.2071 0 -8079.3293 -407.54187 23382.12 Loop time of 5.79339 on 1 procs for 1000 steps with 2000 atoms Performance: 14.914 ns/day, 1.609 hours/ns, 172.611 timesteps/s 75.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6973 | 5.6973 | 5.6973 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023925 | 0.023925 | 0.023925 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.062745 | 0.062745 | 0.062745 | 0.0 | 1.08 Other | | 0.00936 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214306 ave 214306 max 214306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214306 Ave neighs/atom = 107.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.779128469004, Press = -0.27815590346407 Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 202000 309.13536 -8159.2071 0 -8079.3293 -407.54187 23382.12 203000 303.5865 -8155.843 0 -8077.399 -487.90485 23388.393 Loop time of 8.03971 on 1 procs for 1000 steps with 2000 atoms Performance: 10.747 ns/day, 2.233 hours/ns, 124.383 timesteps/s 56.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9201 | 7.9201 | 7.9201 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019533 | 0.019533 | 0.019533 | 0.0 | 0.24 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.090413 | 0.090413 | 0.090413 | 0.0 | 1.12 Other | | 0.00965 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214015 ave 214015 max 214015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214015 Ave neighs/atom = 107.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.778157620278, Press = 0.110524332343984 Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 203000 303.5865 -8155.843 0 -8077.399 -487.90485 23388.393 204000 312.51855 -8160.0367 0 -8079.2847 1946.1663 23347.613 Loop time of 7.32575 on 1 procs for 1000 steps with 2000 atoms Performance: 11.794 ns/day, 2.035 hours/ns, 136.505 timesteps/s 64.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2316 | 7.2316 | 7.2316 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020227 | 0.020227 | 0.020227 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.06412 | 0.06412 | 0.06412 | 0.0 | 0.88 Other | | 0.00981 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213691 ave 213691 max 213691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213691 Ave neighs/atom = 106.846 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.784035321197, Press = -0.197389457381441 Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 204000 312.51855 -8160.0367 0 -8079.2847 1946.1663 23347.613 205000 317.8259 -8159.6889 0 -8077.5656 -2667.9205 23416.135 Loop time of 7.43129 on 1 procs for 1000 steps with 2000 atoms Performance: 11.627 ns/day, 2.064 hours/ns, 134.566 timesteps/s 62.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2357 | 7.2357 | 7.2357 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051195 | 0.051195 | 0.051195 | 0.0 | 0.69 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.11818 | 0.11818 | 0.11818 | 0.0 | 1.59 Other | | 0.02619 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214046 ave 214046 max 214046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214046 Ave neighs/atom = 107.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.789997278122, Press = -0.474968753164406 Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 205000 317.8259 -8159.6889 0 -8077.5656 -2667.9205 23416.135 206000 311.24894 -8161.6234 0 -8081.1994 -869.60757 23388.536 Loop time of 6.23456 on 1 procs for 1000 steps with 2000 atoms Performance: 13.858 ns/day, 1.732 hours/ns, 160.396 timesteps/s 71.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1227 | 6.1227 | 6.1227 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018941 | 0.018941 | 0.018941 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.083405 | 0.083405 | 0.083405 | 0.0 | 1.34 Other | | 0.009479 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213688 ave 213688 max 213688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213688 Ave neighs/atom = 106.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.796425223302, Press = 0.389823307801672 Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 206000 311.24894 -8161.6234 0 -8081.1994 -869.60757 23388.536 207000 320.85287 -8159.2749 0 -8076.3694 756.57196 23364.636 Loop time of 6.84022 on 1 procs for 1000 steps with 2000 atoms Performance: 12.631 ns/day, 1.900 hours/ns, 146.194 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 | 6.713 | 6.713 | 6.713 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019957 | 0.019957 | 0.019957 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.097641 | 0.097641 | 0.097641 | 0.0 | 1.43 Other | | 0.009637 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214110 ave 214110 max 214110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214110 Ave neighs/atom = 107.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.800197756323, Press = -0.163137868497493 Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 207000 320.85287 -8159.2749 0 -8076.3694 756.57196 23364.636 208000 314.26846 -8160.287 0 -8079.0828 -425.7858 23384.27 Loop time of 7.17775 on 1 procs for 1000 steps with 2000 atoms Performance: 12.037 ns/day, 1.994 hours/ns, 139.319 timesteps/s 65.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0011 | 7.0011 | 7.0011 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04472 | 0.04472 | 0.04472 | 0.0 | 0.62 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.091659 | 0.091659 | 0.091659 | 0.0 | 1.28 Other | | 0.0403 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213857 ave 213857 max 213857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213857 Ave neighs/atom = 106.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.80149808812, Press = -0.222427867521653 Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 208000 314.26846 -8160.287 0 -8079.0828 -425.7858 23384.27 209000 309.06399 -8156.5314 0 -8076.672 -290.71199 23383.65 Loop time of 7.19247 on 1 procs for 1000 steps with 2000 atoms Performance: 12.013 ns/day, 1.998 hours/ns, 139.034 timesteps/s 72.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0429 | 7.0429 | 7.0429 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022606 | 0.022606 | 0.022606 | 0.0 | 0.31 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.10402 | 0.10402 | 0.10402 | 0.0 | 1.45 Other | | 0.02296 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213834 ave 213834 max 213834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213834 Ave neighs/atom = 106.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.799856024542, Press = 0.147813475086733 Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 209000 309.06399 -8156.5314 0 -8076.672 -290.71199 23383.65 210000 318.25338 -8160.9169 0 -8078.6831 1817.1786 23350.869 Loop time of 6.64477 on 1 procs for 1000 steps with 2000 atoms Performance: 13.003 ns/day, 1.846 hours/ns, 150.494 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 | 6.5208 | 6.5208 | 6.5208 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020854 | 0.020854 | 0.020854 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.093103 | 0.093103 | 0.093103 | 0.0 | 1.40 Other | | 0.00996 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213831 ave 213831 max 213831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213831 Ave neighs/atom = 106.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.79387235746, Press = -0.132411215371811 Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 210000 318.25338 -8160.9169 0 -8078.6831 1817.1786 23350.869 211000 314.28815 -8158.3918 0 -8077.1825 -2826.8399 23423.372 Loop time of 7.28094 on 1 procs for 1000 steps with 2000 atoms Performance: 11.867 ns/day, 2.022 hours/ns, 137.345 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0408 | 7.0408 | 7.0408 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048735 | 0.048735 | 0.048735 | 0.0 | 0.67 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.16912 | 0.16912 | 0.16912 | 0.0 | 2.32 Other | | 0.02229 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214155 ave 214155 max 214155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214155 Ave neighs/atom = 107.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.807395563036, Press = -0.373657409471354 Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 211000 314.28815 -8158.3918 0 -8077.1825 -2826.8399 23423.372 212000 310.40428 -8160.8653 0 -8080.6596 -600.19793 23384.33 Loop time of 7.45838 on 1 procs for 1000 steps with 2000 atoms Performance: 11.584 ns/day, 2.072 hours/ns, 134.077 timesteps/s 63.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3466 | 7.3466 | 7.3466 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020612 | 0.020612 | 0.020612 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.081159 | 0.081159 | 0.081159 | 0.0 | 1.09 Other | | 0.01 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213690 ave 213690 max 213690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213690 Ave neighs/atom = 106.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.810877501702, Press = 0.24689048276402 Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 212000 310.40428 -8160.8653 0 -8080.6596 -600.19793 23384.33 213000 329.16443 -8157.0138 0 -8071.9606 1794.322 23360.288 Loop time of 7.32754 on 1 procs for 1000 steps with 2000 atoms Performance: 11.791 ns/day, 2.035 hours/ns, 136.472 timesteps/s 64.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.178 | 7.178 | 7.178 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032417 | 0.032417 | 0.032417 | 0.0 | 0.44 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.090927 | 0.090927 | 0.090927 | 0.0 | 1.24 Other | | 0.02614 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213908 ave 213908 max 213908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213908 Ave neighs/atom = 106.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.818453499782, Press = -0.136314306497319 Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 213000 329.16443 -8157.0138 0 -8071.9606 1794.322 23360.288 214000 299.71287 -8157.5273 0 -8080.0842 -2481.5777 23411.259 Loop time of 6.15177 on 1 procs for 1000 steps with 2000 atoms Performance: 14.045 ns/day, 1.709 hours/ns, 162.555 timesteps/s 79.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0391 | 6.0391 | 6.0391 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020853 | 0.020853 | 0.020853 | 0.0 | 0.34 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.081691 | 0.081691 | 0.081691 | 0.0 | 1.33 Other | | 0.01011 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213960 ave 213960 max 213960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213960 Ave neighs/atom = 106.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.826087674602, Press = -0.461281353591083 Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 214000 299.71287 -8157.5273 0 -8080.0842 -2481.5777 23411.259 215000 301.96189 -8160.5743 0 -8082.5501 -1796.1463 23400.272 Loop time of 6.22097 on 1 procs for 1000 steps with 2000 atoms Performance: 13.889 ns/day, 1.728 hours/ns, 160.747 timesteps/s 74.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1271 | 6.1271 | 6.1271 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020392 | 0.020392 | 0.020392 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.063654 | 0.063654 | 0.063654 | 0.0 | 1.02 Other | | 0.00984 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213533 ave 213533 max 213533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213533 Ave neighs/atom = 106.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.818081252975, Press = 0.391396859835462 Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 215000 301.96189 -8160.5743 0 -8082.5501 -1796.1463 23400.272 216000 318.48994 -8159.5653 0 -8077.2704 1469.847 23356.28 Loop time of 5.02901 on 1 procs for 1000 steps with 2000 atoms Performance: 17.180 ns/day, 1.397 hours/ns, 198.846 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 | 4.9401 | 4.9401 | 4.9401 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019215 | 0.019215 | 0.019215 | 0.0 | 0.38 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.059904 | 0.059904 | 0.059904 | 0.0 | 1.19 Other | | 0.009738 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213845 ave 213845 max 213845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213845 Ave neighs/atom = 106.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.810951356777, Press = -0.000995053155569732 Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 216000 318.48994 -8159.5653 0 -8077.2704 1469.847 23356.28 217000 315.88339 -8160.0708 0 -8078.4493 -224.23664 23382.343 Loop time of 6.48988 on 1 procs for 1000 steps with 2000 atoms Performance: 13.313 ns/day, 1.803 hours/ns, 154.086 timesteps/s 79.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3704 | 6.3704 | 6.3704 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022224 | 0.022224 | 0.022224 | 0.0 | 0.34 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.086799 | 0.086799 | 0.086799 | 0.0 | 1.34 Other | | 0.0104 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213960 ave 213960 max 213960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213960 Ave neighs/atom = 106.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.811164497953, Press = -0.142320249074325 Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 217000 315.88339 -8160.0708 0 -8078.4493 -224.23664 23382.343 218000 320.74366 -8158.8711 0 -8075.9938 -51.954914 23385.306 Loop time of 5.7881 on 1 procs for 1000 steps with 2000 atoms Performance: 14.927 ns/day, 1.608 hours/ns, 172.768 timesteps/s 86.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6872 | 5.6872 | 5.6872 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021521 | 0.021521 | 0.021521 | 0.0 | 0.37 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.068996 | 0.068996 | 0.068996 | 0.0 | 1.19 Other | | 0.01036 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213873 ave 213873 max 213873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213873 Ave neighs/atom = 106.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.817315504954, Press = -0.0772935773378381 Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 218000 320.74366 -8158.8711 0 -8075.9938 -51.954914 23385.306 219000 306.96207 -8158.3077 0 -8078.9915 696.0334 23368.689 Loop time of 5.37562 on 1 procs for 1000 steps with 2000 atoms Performance: 16.073 ns/day, 1.493 hours/ns, 186.025 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 | 5.2757 | 5.2757 | 5.2757 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02087 | 0.02087 | 0.02087 | 0.0 | 0.39 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.069321 | 0.069321 | 0.069321 | 0.0 | 1.29 Other | | 0.009734 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213898 ave 213898 max 213898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213898 Ave neighs/atom = 106.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.822476208384, Press = -0.0914776768229051 Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 219000 306.96207 -8158.3077 0 -8078.9915 696.0334 23368.689 220000 320.99539 -8156.8894 0 -8073.9471 -1830.833 23409.064 Loop time of 5.445 on 1 procs for 1000 steps with 2000 atoms Performance: 15.868 ns/day, 1.512 hours/ns, 183.655 timesteps/s 88.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3201 | 5.3201 | 5.3201 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048215 | 0.048215 | 0.048215 | 0.0 | 0.89 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.066678 | 0.066678 | 0.066678 | 0.0 | 1.22 Other | | 0.009972 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214045 ave 214045 max 214045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214045 Ave neighs/atom = 107.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.835396121123, Press = -0.261861618334353 Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 220000 320.99539 -8156.8894 0 -8073.9471 -1830.833 23409.064 221000 321.2416 -8159.5583 0 -8076.5524 -586.95649 23383.006 Loop time of 4.61456 on 1 procs for 1000 steps with 2000 atoms Performance: 18.723 ns/day, 1.282 hours/ns, 216.705 timesteps/s 95.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5266 | 4.5266 | 4.5266 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018937 | 0.018937 | 0.018937 | 0.0 | 0.41 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.059286 | 0.059286 | 0.059286 | 0.0 | 1.28 Other | | 0.00969 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213864 ave 213864 max 213864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213864 Ave neighs/atom = 106.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.838597242381, Press = 0.193456183271221 Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 221000 321.2416 -8159.5583 0 -8076.5524 -586.95649 23383.006 222000 310.66364 -8160.5594 0 -8080.2867 2392.4001 23341.842 Loop time of 5.42366 on 1 procs for 1000 steps with 2000 atoms Performance: 15.930 ns/day, 1.507 hours/ns, 184.377 timesteps/s 82.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3162 | 5.3162 | 5.3162 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024355 | 0.024355 | 0.024355 | 0.0 | 0.45 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.073417 | 0.073417 | 0.073417 | 0.0 | 1.35 Other | | 0.009666 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213795 ave 213795 max 213795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213795 Ave neighs/atom = 106.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845595307735, Press = -0.0606934877384258 Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 222000 310.66364 -8160.5594 0 -8080.2867 2392.4001 23341.842 223000 308.63987 -8157.2198 0 -8077.47 -401.86405 23387.14 Loop time of 4.7117 on 1 procs for 1000 steps with 2000 atoms Performance: 18.337 ns/day, 1.309 hours/ns, 212.238 timesteps/s 94.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6238 | 4.6238 | 4.6238 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018893 | 0.018893 | 0.018893 | 0.0 | 0.40 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.05945 | 0.05945 | 0.05945 | 0.0 | 1.26 Other | | 0.009549 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214044 ave 214044 max 214044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214044 Ave neighs/atom = 107.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.837096006599, Press = -0.286626241789383 Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 223000 308.63987 -8157.2198 0 -8077.47 -401.86405 23387.14 224000 307.26748 -8160.9592 0 -8081.564 -1237.4983 23392.928 Loop time of 5.64692 on 1 procs for 1000 steps with 2000 atoms Performance: 15.300 ns/day, 1.569 hours/ns, 177.088 timesteps/s 86.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.549 | 5.549 | 5.549 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021087 | 0.021087 | 0.021087 | 0.0 | 0.37 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.066784 | 0.066784 | 0.066784 | 0.0 | 1.18 Other | | 0.01003 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213847 ave 213847 max 213847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213847 Ave neighs/atom = 106.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.830652024704, Press = 0.0796975797374162 Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 224000 307.26748 -8160.9592 0 -8081.564 -1237.4983 23392.928 225000 312.33742 -8158.2494 0 -8077.5442 3885.0953 23320.218 Loop time of 4.95301 on 1 procs for 1000 steps with 2000 atoms Performance: 17.444 ns/day, 1.376 hours/ns, 201.897 timesteps/s 93.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.861 | 4.861 | 4.861 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020172 | 0.020172 | 0.020172 | 0.0 | 0.41 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.062044 | 0.062044 | 0.062044 | 0.0 | 1.25 Other | | 0.009758 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213831 ave 213831 max 213831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213831 Ave neighs/atom = 106.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839453381688, Press = 0.0146379653534718 Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 225000 312.33742 -8158.2494 0 -8077.5442 3885.0953 23320.218 226000 319.71049 -8159.4764 0 -8076.8661 -413.54441 23384.233 Loop time of 5.12024 on 1 procs for 1000 steps with 2000 atoms Performance: 16.874 ns/day, 1.422 hours/ns, 195.303 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 | 5.0068 | 5.0068 | 5.0068 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027411 | 0.027411 | 0.027411 | 0.0 | 0.54 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.076298 | 0.076298 | 0.076298 | 0.0 | 1.49 Other | | 0.009706 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214172 ave 214172 max 214172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214172 Ave neighs/atom = 107.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845115600719, Press = -0.412553717073678 Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 226000 319.71049 -8159.4764 0 -8076.8661 -413.54441 23384.233 227000 308.97097 -8159.3055 0 -8079.4701 -1786.3999 23402.458 Loop time of 4.66745 on 1 procs for 1000 steps with 2000 atoms Performance: 18.511 ns/day, 1.297 hours/ns, 214.250 timesteps/s 93.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5799 | 4.5799 | 4.5799 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018815 | 0.018815 | 0.018815 | 0.0 | 0.40 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059055 | 0.059055 | 0.059055 | 0.0 | 1.27 Other | | 0.00964 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213842 ave 213842 max 213842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213842 Ave neighs/atom = 106.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856929670414, Press = -0.116134870854962 Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 227000 308.97097 -8159.3055 0 -8079.4701 -1786.3999 23402.458 228000 318.56986 -8156.3959 0 -8074.0803 1114.2084 23365.148 Loop time of 5.98755 on 1 procs for 1000 steps with 2000 atoms Performance: 14.430 ns/day, 1.663 hours/ns, 167.013 timesteps/s 75.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8707 | 5.8707 | 5.8707 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023017 | 0.023017 | 0.023017 | 0.0 | 0.38 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.084118 | 0.084118 | 0.084118 | 0.0 | 1.40 Other | | 0.0097 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213757 ave 213757 max 213757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213757 Ave neighs/atom = 106.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.86192396979, Press = -0.0279905796871668 Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 228000 318.56986 -8156.3959 0 -8074.0803 1114.2084 23365.148 229000 315.28542 -8160.1039 0 -8078.637 145.1017 23371.145 Loop time of 6.20022 on 1 procs for 1000 steps with 2000 atoms Performance: 13.935 ns/day, 1.722 hours/ns, 161.285 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 | 6.1064 | 6.1064 | 6.1064 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01958 | 0.01958 | 0.01958 | 0.0 | 0.32 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.06465 | 0.06465 | 0.06465 | 0.0 | 1.04 Other | | 0.009552 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213853 ave 213853 max 213853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213853 Ave neighs/atom = 106.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.870354571568, Press = -0.194626677884303 Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 229000 315.28542 -8160.1039 0 -8078.637 145.1017 23371.145 230000 318.76706 -8159.7883 0 -8077.4218 -1430.9868 23399.922 Loop time of 5.27091 on 1 procs for 1000 steps with 2000 atoms Performance: 16.392 ns/day, 1.464 hours/ns, 189.721 timesteps/s 84.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1675 | 5.1675 | 5.1675 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018692 | 0.018692 | 0.018692 | 0.0 | 0.35 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.075209 | 0.075209 | 0.075209 | 0.0 | 1.43 Other | | 0.009528 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214045 ave 214045 max 214045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214045 Ave neighs/atom = 107.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873457059186, Press = -0.0261023358120512 Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 230000 318.76706 -8159.7883 0 -8077.4218 -1430.9868 23399.922 231000 318.28623 -8155.5792 0 -8073.3369 1881.4895 23355.931 Loop time of 6.31061 on 1 procs for 1000 steps with 2000 atoms Performance: 13.691 ns/day, 1.753 hours/ns, 158.463 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 | 6.1885 | 6.1885 | 6.1885 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019587 | 0.019587 | 0.019587 | 0.0 | 0.31 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.092766 | 0.092766 | 0.092766 | 0.0 | 1.47 Other | | 0.009724 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213883 ave 213883 max 213883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213883 Ave neighs/atom = 106.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876293252077, Press = -0.00971049742610947 Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 231000 318.28623 -8155.5792 0 -8073.3369 1881.4895 23355.931 232000 306.00817 -8157.8333 0 -8078.7636 -697.84134 23388.086 Loop time of 6.23047 on 1 procs for 1000 steps with 2000 atoms Performance: 13.867 ns/day, 1.731 hours/ns, 160.502 timesteps/s 81.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0852 | 6.0852 | 6.0852 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021597 | 0.021597 | 0.021597 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10897 | 0.10897 | 0.10897 | 0.0 | 1.75 Other | | 0.01469 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213960 ave 213960 max 213960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213960 Ave neighs/atom = 106.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889219988952, Press = -0.449865698997278 Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 232000 306.00817 -8157.8333 0 -8078.7636 -697.84134 23388.086 233000 317.56521 -8156.9245 0 -8074.8685 -2974.283 23423.261 Loop time of 7.03569 on 1 procs for 1000 steps with 2000 atoms Performance: 12.280 ns/day, 1.954 hours/ns, 142.132 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8976 | 6.8976 | 6.8976 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020273 | 0.020273 | 0.020273 | 0.0 | 0.29 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.092289 | 0.092289 | 0.092289 | 0.0 | 1.31 Other | | 0.02547 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213803 ave 213803 max 213803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213803 Ave neighs/atom = 106.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89903701474, Press = 0.12457776843747 Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 233000 317.56521 -8156.9245 0 -8074.8685 -2974.283 23423.261 234000 315.34679 -8159.8164 0 -8078.3336 552.50403 23369.613 Loop time of 5.34227 on 1 procs for 1000 steps with 2000 atoms Performance: 16.173 ns/day, 1.484 hours/ns, 187.186 timesteps/s 82.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2273 | 5.2273 | 5.2273 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018754 | 0.018754 | 0.018754 | 0.0 | 0.35 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.086922 | 0.086922 | 0.086922 | 0.0 | 1.63 Other | | 0.009243 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213569 ave 213569 max 213569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213569 Ave neighs/atom = 106.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900229076573, Press = -0.00256136137151347 Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 234000 315.34679 -8159.8164 0 -8078.3336 552.50403 23369.613 235000 316.07988 -8157.3836 0 -8075.7114 -78.643882 23385.537 Loop time of 5.43769 on 1 procs for 1000 steps with 2000 atoms Performance: 15.889 ns/day, 1.510 hours/ns, 183.902 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 | 5.343 | 5.343 | 5.343 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018615 | 0.018615 | 0.018615 | 0.0 | 0.34 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.066516 | 0.066516 | 0.066516 | 0.0 | 1.22 Other | | 0.009593 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213968 ave 213968 max 213968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213968 Ave neighs/atom = 106.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897529334926, Press = -0.188104445370489 Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 235000 316.07988 -8157.3836 0 -8075.7114 -78.643882 23385.537 236000 316.46989 -8158.3701 0 -8076.5971 -1160.8578 23397.15 Loop time of 5.31236 on 1 procs for 1000 steps with 2000 atoms Performance: 16.264 ns/day, 1.476 hours/ns, 188.240 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 | 5.2151 | 5.2151 | 5.2151 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030314 | 0.030314 | 0.030314 | 0.0 | 0.57 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.05759 | 0.05759 | 0.05759 | 0.0 | 1.08 Other | | 0.009383 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213726 ave 213726 max 213726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213726 Ave neighs/atom = 106.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.908306644937, Press = 0.0407814459845691 Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 236000 316.46989 -8158.3701 0 -8076.5971 -1160.8578 23397.15 237000 313.83463 -8158.3359 0 -8077.2438 2096.6664 23350.524 Loop time of 5.36841 on 1 procs for 1000 steps with 2000 atoms Performance: 16.094 ns/day, 1.491 hours/ns, 186.275 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 | 5.2732 | 5.2732 | 5.2732 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018555 | 0.018555 | 0.018555 | 0.0 | 0.35 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.067357 | 0.067357 | 0.067357 | 0.0 | 1.25 Other | | 0.009324 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213915 ave 213915 max 213915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213915 Ave neighs/atom = 106.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913046575276, Press = -0.0181425138575637 Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 237000 313.83463 -8158.3359 0 -8077.2438 2096.6664 23350.524 238000 313.2379 -8160.5076 0 -8079.5697 -804.79861 23388.601 Loop time of 5.47989 on 1 procs for 1000 steps with 2000 atoms Performance: 15.767 ns/day, 1.522 hours/ns, 182.485 timesteps/s 80.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3564 | 5.3564 | 5.3564 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028264 | 0.028264 | 0.028264 | 0.0 | 0.52 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.085815 | 0.085815 | 0.085815 | 0.0 | 1.57 Other | | 0.00941 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214086 ave 214086 max 214086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214086 Ave neighs/atom = 107.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916518539817, Press = -0.562498635953532 Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 238000 313.2379 -8160.5076 0 -8079.5697 -804.79861 23388.601 239000 324.41658 -8158.2403 0 -8074.414 -1635.0878 23408.34 Loop time of 6.63586 on 1 procs for 1000 steps with 2000 atoms Performance: 13.020 ns/day, 1.843 hours/ns, 150.696 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5432 | 6.5432 | 6.5432 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019877 | 0.019877 | 0.019877 | 0.0 | 0.30 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.063131 | 0.063131 | 0.063131 | 0.0 | 0.95 Other | | 0.0096 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213911 ave 213911 max 213911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213911 Ave neighs/atom = 106.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927918882505, Press = 0.0208936575131602 Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 239000 324.41658 -8158.2403 0 -8074.414 -1635.0878 23408.34 240000 312.82101 -8159.5938 0 -8078.7636 1154.3938 23363.749 Loop time of 6.04132 on 1 procs for 1000 steps with 2000 atoms Performance: 14.302 ns/day, 1.678 hours/ns, 165.527 timesteps/s 74.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9512 | 5.9512 | 5.9512 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019516 | 0.019516 | 0.019516 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.060689 | 0.060689 | 0.060689 | 0.0 | 1.00 Other | | 0.009852 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213824 ave 213824 max 213824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213824 Ave neighs/atom = 106.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.934004629048, Press = -0.0563649964526407 Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 240000 312.82101 -8159.5938 0 -8078.7636 1154.3938 23363.749 241000 306.02026 -8159.7083 0 -8080.6354 1709.5187 23356.606 Loop time of 6.15769 on 1 procs for 1000 steps with 2000 atoms Performance: 14.031 ns/day, 1.710 hours/ns, 162.399 timesteps/s 79.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0013 | 6.0013 | 6.0013 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020897 | 0.020897 | 0.020897 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12519 | 0.12519 | 0.12519 | 0.0 | 2.03 Other | | 0.01032 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214098 ave 214098 max 214098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214098 Ave neighs/atom = 107.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.943711049172, Press = -0.0666112350911151 Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 241000 306.02026 -8159.7083 0 -8080.6354 1709.5187 23356.606 242000 312.46166 -8157.9598 0 -8077.2225 -350.53323 23382.871 Loop time of 6.15587 on 1 procs for 1000 steps with 2000 atoms Performance: 14.035 ns/day, 1.710 hours/ns, 162.446 timesteps/s 73.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9985 | 5.9985 | 5.9985 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031501 | 0.031501 | 0.031501 | 0.0 | 0.51 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10402 | 0.10402 | 0.10402 | 0.0 | 1.69 Other | | 0.02184 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213980 ave 213980 max 213980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213980 Ave neighs/atom = 106.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940369623856, Press = -0.323091704008438 Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 242000 312.46166 -8157.9598 0 -8077.2225 -350.53323 23382.871 243000 309.35453 -8161.3692 0 -8081.4348 -3282.1433 23427.068 Loop time of 6.0917 on 1 procs for 1000 steps with 2000 atoms Performance: 14.183 ns/day, 1.692 hours/ns, 164.158 timesteps/s 74.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9741 | 5.9741 | 5.9741 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019353 | 0.019353 | 0.019353 | 0.0 | 0.32 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.08832 | 0.08832 | 0.08832 | 0.0 | 1.45 Other | | 0.009877 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213867 ave 213867 max 213867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213867 Ave neighs/atom = 106.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.929574809247, Press = 0.168828077241949 Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 243000 309.35453 -8161.3692 0 -8081.4348 -3282.1433 23427.068 244000 318.98737 -8159.0756 0 -8076.6521 3320.2704 23328.328 Loop time of 5.11924 on 1 procs for 1000 steps with 2000 atoms Performance: 16.877 ns/day, 1.422 hours/ns, 195.341 timesteps/s 86.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9775 | 4.9775 | 4.9775 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028147 | 0.028147 | 0.028147 | 0.0 | 0.55 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10401 | 0.10401 | 0.10401 | 0.0 | 2.03 Other | | 0.009531 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213785 ave 213785 max 213785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213785 Ave neighs/atom = 106.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.921373031762, Press = 0.113927251252163 Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 244000 318.98737 -8159.0756 0 -8076.6521 3320.2704 23328.328 245000 319.0348 -8159.8083 0 -8077.3726 554.47594 23372.358 Loop time of 6.4515 on 1 procs for 1000 steps with 2000 atoms Performance: 13.392 ns/day, 1.792 hours/ns, 155.003 timesteps/s 75.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3068 | 6.3068 | 6.3068 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041145 | 0.041145 | 0.041145 | 0.0 | 0.64 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.093817 | 0.093817 | 0.093817 | 0.0 | 1.45 Other | | 0.009773 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214142 ave 214142 max 214142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214142 Ave neighs/atom = 107.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917372944125, Press = -0.307485082935711 Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 245000 319.0348 -8159.8083 0 -8077.3726 554.47594 23372.358 246000 312.95251 -8158.9387 0 -8078.0746 -2122.3803 23408.437 Loop time of 5.45574 on 1 procs for 1000 steps with 2000 atoms Performance: 15.837 ns/day, 1.515 hours/ns, 183.293 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 | 5.3638 | 5.3638 | 5.3638 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020035 | 0.020035 | 0.020035 | 0.0 | 0.37 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.06213 | 0.06213 | 0.06213 | 0.0 | 1.14 Other | | 0.009745 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214049 ave 214049 max 214049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214049 Ave neighs/atom = 107.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931381033749, Press = 0.0262503661780228 Setting up Verlet run ... Unit style : metal Current step : 246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 246000 312.95251 -8158.9387 0 -8078.0746 -2122.3803 23408.437 247000 310.51354 -8157.0599 0 -8076.826 1210.3413 23363.274 Loop time of 6.17416 on 1 procs for 1000 steps with 2000 atoms Performance: 13.994 ns/day, 1.715 hours/ns, 161.965 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 | 6.0072 | 6.0072 | 6.0072 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06519 | 0.06519 | 0.06519 | 0.0 | 1.06 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.060095 | 0.060095 | 0.060095 | 0.0 | 0.97 Other | | 0.04165 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213787 ave 213787 max 213787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213787 Ave neighs/atom = 106.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931498008916, Press = 0.00400746109535137 Setting up Verlet run ... Unit style : metal Current step : 247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 247000 310.51354 -8157.0599 0 -8076.826 1210.3413 23363.274 248000 315.25663 -8158.4883 0 -8077.0288 960.8654 23367.932 Loop time of 6.17206 on 1 procs for 1000 steps with 2000 atoms Performance: 13.999 ns/day, 1.714 hours/ns, 162.021 timesteps/s 78.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0641 | 6.0641 | 6.0641 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020805 | 0.020805 | 0.020805 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.076708 | 0.076708 | 0.076708 | 0.0 | 1.24 Other | | 0.01038 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213983 ave 213983 max 213983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213983 Ave neighs/atom = 106.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949212912882, Press = -0.391286079270697 Setting up Verlet run ... Unit style : metal Current step : 248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 248000 315.25663 -8158.4883 0 -8077.0288 960.8654 23367.932 249000 314.09007 -8157.5401 0 -8076.382 -4025.818 23443.037 Loop time of 5.64392 on 1 procs for 1000 steps with 2000 atoms Performance: 15.309 ns/day, 1.568 hours/ns, 177.182 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 | 5.5464 | 5.5464 | 5.5464 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018895 | 0.018895 | 0.018895 | 0.0 | 0.33 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.069095 | 0.069095 | 0.069095 | 0.0 | 1.22 Other | | 0.009544 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214014 ave 214014 max 214014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214014 Ave neighs/atom = 107.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949499660273, Press = -0.174547352614111 Setting up Verlet run ... Unit style : metal Current step : 249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 249000 314.09007 -8157.5401 0 -8076.382 -4025.818 23443.037 250000 306.70361 -8160.6462 0 -8081.3968 663.1987 23363.669 Loop time of 5.2593 on 1 procs for 1000 steps with 2000 atoms Performance: 16.428 ns/day, 1.461 hours/ns, 190.139 timesteps/s 87.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1683 | 5.1683 | 5.1683 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019357 | 0.019357 | 0.019357 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.061652 | 0.061652 | 0.061652 | 0.0 | 1.17 Other | | 0.01001 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213546 ave 213546 max 213546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213546 Ave neighs/atom = 106.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.93959731833, Press = 0.383235218196157 Setting up Verlet run ... Unit style : metal Current step : 250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 250000 306.70361 -8160.6462 0 -8081.3968 663.1987 23363.669 251000 304.92664 -8157.0417 0 -8078.2514 1307.4672 23359.297 Loop time of 6.00551 on 1 procs for 1000 steps with 2000 atoms Performance: 14.387 ns/day, 1.668 hours/ns, 166.514 timesteps/s 78.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9074 | 5.9074 | 5.9074 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019903 | 0.019903 | 0.019903 | 0.0 | 0.33 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.063781 | 0.063781 | 0.063781 | 0.0 | 1.06 Other | | 0.01445 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214195 ave 214195 max 214195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214195 Ave neighs/atom = 107.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.934307190419, Press = -0.271576381978639 Setting up Verlet run ... Unit style : metal Current step : 251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 251000 304.92664 -8157.0417 0 -8078.2514 1307.4672 23359.297 252000 314.18628 -8158.4124 0 -8077.2295 -1808.1528 23404.162 Loop time of 5.33042 on 1 procs for 1000 steps with 2000 atoms Performance: 16.209 ns/day, 1.481 hours/ns, 187.603 timesteps/s 86.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2399 | 5.2399 | 5.2399 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019473 | 0.019473 | 0.019473 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.061452 | 0.061452 | 0.061452 | 0.0 | 1.15 Other | | 0.009596 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213864 ave 213864 max 213864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213864 Ave neighs/atom = 106.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925835452871, Press = -0.154622967695134 Setting up Verlet run ... Unit style : metal Current step : 252000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 252000 314.18628 -8158.4124 0 -8077.2295 -1808.1528 23404.162 253000 312.83806 -8160.8823 0 -8080.0478 33.96036 23370.284 Loop time of 4.78301 on 1 procs for 1000 steps with 2000 atoms Performance: 18.064 ns/day, 1.329 hours/ns, 209.073 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6886 | 4.6886 | 4.6886 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020207 | 0.020207 | 0.020207 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.064321 | 0.064321 | 0.064321 | 0.0 | 1.34 Other | | 0.009862 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213734 ave 213734 max 213734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213734 Ave neighs/atom = 106.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925884143192, Press = -0.0408308564958936 Setting up Verlet run ... Unit style : metal Current step : 253000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 253000 312.83806 -8160.8823 0 -8080.0478 33.96036 23370.284 254000 313.62309 -8158.9328 0 -8077.8954 406.41436 23369.732 Loop time of 4.83176 on 1 procs for 1000 steps with 2000 atoms Performance: 17.882 ns/day, 1.342 hours/ns, 206.964 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.736 | 4.736 | 4.736 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020357 | 0.020357 | 0.020357 | 0.0 | 0.42 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.065719 | 0.065719 | 0.065719 | 0.0 | 1.36 Other | | 0.009678 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213911 ave 213911 max 213911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213911 Ave neighs/atom = 106.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912413274381, Press = -0.147945377187683 Setting up Verlet run ... Unit style : metal Current step : 254000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 254000 313.62309 -8158.9328 0 -8077.8954 406.41436 23369.732 255000 304.21876 -8160.0832 0 -8081.4758 -1661.2905 23401.41 Loop time of 4.70332 on 1 procs for 1000 steps with 2000 atoms Performance: 18.370 ns/day, 1.306 hours/ns, 212.616 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6111 | 4.6111 | 4.6111 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019641 | 0.019641 | 0.019641 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.062994 | 0.062994 | 0.062994 | 0.0 | 1.34 Other | | 0.009564 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213934 ave 213934 max 213934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213934 Ave neighs/atom = 106.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911138509951, Press = -0.116767691583667 Setting up Verlet run ... Unit style : metal Current step : 255000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 255000 304.21876 -8160.0832 0 -8081.4758 -1661.2905 23401.41 256000 312.18833 -8159.4294 0 -8078.7627 2195.662 23347.932 Loop time of 4.11203 on 1 procs for 1000 steps with 2000 atoms Performance: 21.012 ns/day, 1.142 hours/ns, 243.189 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0333 | 4.0333 | 4.0333 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016993 | 0.016993 | 0.016993 | 0.0 | 0.41 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.053353 | 0.053353 | 0.053353 | 0.0 | 1.30 Other | | 0.008343 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213949 ave 213949 max 213949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213949 Ave neighs/atom = 106.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913755525933, Press = 0.128626207911047 Setting up Verlet run ... Unit style : metal Current step : 256000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 256000 312.18833 -8159.4294 0 -8078.7627 2195.662 23347.932 257000 328.38855 -8158.2972 0 -8073.4445 1511.1249 23357.806 Loop time of 4.3302 on 1 procs for 1000 steps with 2000 atoms Performance: 19.953 ns/day, 1.203 hours/ns, 230.936 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2463 | 4.2463 | 4.2463 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01812 | 0.01812 | 0.01812 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.057058 | 0.057058 | 0.057058 | 0.0 | 1.32 Other | | 0.008744 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213992 ave 213992 max 213992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213992 Ave neighs/atom = 106.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.920990420528, Press = -0.346281660941403 Setting up Verlet run ... Unit style : metal Current step : 257000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 257000 328.38855 -8158.2972 0 -8073.4445 1511.1249 23357.806 258000 308.06905 -8160.2672 0 -8080.6649 -2378.0871 23407.973 Loop time of 8.72359 on 1 procs for 1000 steps with 2000 atoms Performance: 9.904 ns/day, 2.423 hours/ns, 114.632 timesteps/s 60.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5683 | 8.5683 | 8.5683 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038846 | 0.038846 | 0.038846 | 0.0 | 0.45 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.10607 | 0.10607 | 0.10607 | 0.0 | 1.22 Other | | 0.01037 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214051 ave 214051 max 214051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214051 Ave neighs/atom = 107.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928376921214, Press = -0.123313494057835 Setting up Verlet run ... Unit style : metal Current step : 258000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 258000 308.06905 -8160.2672 0 -8080.6649 -2378.0871 23407.973 259000 306.51761 -8156.8615 0 -8077.6601 1124.4193 23362.831 Loop time of 10.472 on 1 procs for 1000 steps with 2000 atoms Performance: 8.251 ns/day, 2.909 hours/ns, 95.493 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 | 10.267 | 10.267 | 10.267 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062654 | 0.062654 | 0.062654 | 0.0 | 0.60 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.1198 | 0.1198 | 0.1198 | 0.0 | 1.14 Other | | 0.02256 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213720 ave 213720 max 213720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213720 Ave neighs/atom = 106.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927152577573, Press = 0.0771768719062053 Setting up Verlet run ... Unit style : metal Current step : 259000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 259000 306.51761 -8156.8615 0 -8077.6601 1124.4193 23362.831 260000 313.72203 -8160.2326 0 -8079.1696 1197.6564 23364.162 Loop time of 10.5426 on 1 procs for 1000 steps with 2000 atoms Performance: 8.195 ns/day, 2.928 hours/ns, 94.854 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 | 10.223 | 10.223 | 10.223 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09102 | 0.09102 | 0.09102 | 0.0 | 0.86 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.18962 | 0.18962 | 0.18962 | 0.0 | 1.80 Other | | 0.03882 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213957 ave 213957 max 213957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213957 Ave neighs/atom = 106.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.929609412506, Press = -0.0898393273884339 Setting up Verlet run ... Unit style : metal Current step : 260000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 260000 313.72203 -8160.2326 0 -8079.1696 1197.6564 23364.162 261000 315.51756 -8158.3648 0 -8076.8378 405.3143 23373.84 Loop time of 10.6839 on 1 procs for 1000 steps with 2000 atoms Performance: 8.087 ns/day, 2.968 hours/ns, 93.599 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 | 10.477 | 10.477 | 10.477 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047799 | 0.047799 | 0.047799 | 0.0 | 0.45 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13291 | 0.13291 | 0.13291 | 0.0 | 1.24 Other | | 0.02644 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213887 ave 213887 max 213887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213887 Ave neighs/atom = 106.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.918366310335, Press = -0.114487555115793 Setting up Verlet run ... Unit style : metal Current step : 261000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 261000 315.51756 -8158.3648 0 -8076.8378 405.3143 23373.84 262000 307.96198 -8159.3683 0 -8079.7937 -744.88192 23387.197 Loop time of 10.6726 on 1 procs for 1000 steps with 2000 atoms Performance: 8.095 ns/day, 2.965 hours/ns, 93.698 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 | 10.513 | 10.513 | 10.513 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035365 | 0.035365 | 0.035365 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11304 | 0.11304 | 0.11304 | 0.0 | 1.06 Other | | 0.01077 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213861 ave 213861 max 213861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213861 Ave neighs/atom = 106.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.91928970374, Press = -0.0653958895097965 Setting up Verlet run ... Unit style : metal Current step : 262000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 262000 307.96198 -8159.3683 0 -8079.7937 -744.88192 23387.197 263000 313.65538 -8158.4896 0 -8077.4438 1646.2873 23354.339 Loop time of 10.5963 on 1 procs for 1000 steps with 2000 atoms Performance: 8.154 ns/day, 2.943 hours/ns, 94.373 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 | 10.375 | 10.375 | 10.375 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050849 | 0.050849 | 0.050849 | 0.0 | 0.48 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15991 | 0.15991 | 0.15991 | 0.0 | 1.51 Other | | 0.01071 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213902 ave 213902 max 213902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213902 Ave neighs/atom = 106.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913221067767, Press = 0.039991574582719 Setting up Verlet run ... Unit style : metal Current step : 263000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 263000 313.65538 -8158.4896 0 -8077.4438 1646.2873 23354.339 264000 311.0873 -8159.1368 0 -8078.7546 563.84196 23370.607 Loop time of 10.287 on 1 procs for 1000 steps with 2000 atoms Performance: 8.399 ns/day, 2.857 hours/ns, 97.210 timesteps/s 50.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.086 | 10.086 | 10.086 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050858 | 0.050858 | 0.050858 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13962 | 0.13962 | 0.13962 | 0.0 | 1.36 Other | | 0.01046 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213789 ave 213789 max 213789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213789 Ave neighs/atom = 106.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906052740731, Press = -0.406928253852059 Setting up Verlet run ... Unit style : metal Current step : 264000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 264000 311.0873 -8159.1368 0 -8078.7546 563.84196 23370.607 265000 308.78436 -8158.1044 0 -8078.3173 -3417.3403 23425.748 Loop time of 10.3872 on 1 procs for 1000 steps with 2000 atoms Performance: 8.318 ns/day, 2.885 hours/ns, 96.272 timesteps/s 50.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.213 | 10.213 | 10.213 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022641 | 0.022641 | 0.022641 | 0.0 | 0.22 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14048 | 0.14048 | 0.14048 | 0.0 | 1.35 Other | | 0.01063 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214048 ave 214048 max 214048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214048 Ave neighs/atom = 107.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.907585730859, Press = -0.240537604915068 Setting up Verlet run ... Unit style : metal Current step : 265000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 265000 308.78436 -8158.1044 0 -8078.3173 -3417.3403 23425.748 266000 314.98502 -8160.9205 0 -8079.5312 329.878 23373.993 Loop time of 10.5755 on 1 procs for 1000 steps with 2000 atoms Performance: 8.170 ns/day, 2.938 hours/ns, 94.558 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.369 | 10.369 | 10.369 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067334 | 0.067334 | 0.067334 | 0.0 | 0.64 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12878 | 0.12878 | 0.12878 | 0.0 | 1.22 Other | | 0.01064 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213546 ave 213546 max 213546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213546 Ave neighs/atom = 106.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.904389903373, Press = 0.155439038778944 Setting up Verlet run ... Unit style : metal Current step : 266000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 266000 314.98502 -8160.9205 0 -8079.5312 329.878 23373.993 267000 318.96961 -8159.9437 0 -8077.5248 948.9207 23361.702 Loop time of 10.482 on 1 procs for 1000 steps with 2000 atoms Performance: 8.243 ns/day, 2.912 hours/ns, 95.401 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 | 10.297 | 10.297 | 10.297 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022504 | 0.022504 | 0.022504 | 0.0 | 0.21 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13978 | 0.13978 | 0.13978 | 0.0 | 1.33 Other | | 0.0227 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214047 ave 214047 max 214047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214047 Ave neighs/atom = 107.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.907249958659, Press = -0.131471199619442 Setting up Verlet run ... Unit style : metal Current step : 267000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 267000 318.96961 -8159.9437 0 -8077.5248 948.9207 23361.702 268000 313.31324 -8162.1145 0 -8081.1572 -1552.4606 23396.728 Loop time of 10.5166 on 1 procs for 1000 steps with 2000 atoms Performance: 8.216 ns/day, 2.921 hours/ns, 95.087 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 | 10.356 | 10.356 | 10.356 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038654 | 0.038654 | 0.038654 | 0.0 | 0.37 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11135 | 0.11135 | 0.11135 | 0.0 | 1.06 Other | | 0.01033 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213928 ave 213928 max 213928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213928 Ave neighs/atom = 106.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896898681415, Press = -0.0818529175258342 Setting up Verlet run ... Unit style : metal Current step : 268000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 268000 313.31324 -8162.1145 0 -8081.1572 -1552.4606 23396.728 269000 315.10558 -8158.0384 0 -8076.6179 2074.3272 23351.144 Loop time of 10.3352 on 1 procs for 1000 steps with 2000 atoms Performance: 8.360 ns/day, 2.871 hours/ns, 96.757 timesteps/s 50.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.139 | 10.139 | 10.139 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047015 | 0.047015 | 0.047015 | 0.0 | 0.45 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13904 | 0.13904 | 0.13904 | 0.0 | 1.35 Other | | 0.01054 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213991 ave 213991 max 213991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213991 Ave neighs/atom = 106.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894574913911, Press = 0.284931989976098 Setting up Verlet run ... Unit style : metal Current step : 269000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 269000 315.10558 -8158.0384 0 -8076.6179 2074.3272 23351.144 270000 305.7879 -8158.3532 0 -8079.3403 1507.6828 23353.629 Loop time of 6.40611 on 1 procs for 1000 steps with 2000 atoms Performance: 13.487 ns/day, 1.779 hours/ns, 156.101 timesteps/s 76.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2883 | 6.2883 | 6.2883 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020993 | 0.020993 | 0.020993 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.086804 | 0.086804 | 0.086804 | 0.0 | 1.36 Other | | 0.009963 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214042 ave 214042 max 214042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214042 Ave neighs/atom = 107.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89132541323, Press = -0.292305228415029 Setting up Verlet run ... Unit style : metal Current step : 270000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 270000 305.7879 -8158.3532 0 -8079.3403 1507.6828 23353.629 271000 319.49576 -8158.3777 0 -8075.8229 -965.76665 23389.228 Loop time of 6.03969 on 1 procs for 1000 steps with 2000 atoms Performance: 14.305 ns/day, 1.678 hours/ns, 165.571 timesteps/s 78.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9345 | 5.9345 | 5.9345 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020215 | 0.020215 | 0.020215 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.062954 | 0.062954 | 0.062954 | 0.0 | 1.04 Other | | 0.022 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213907 ave 213907 max 213907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213907 Ave neighs/atom = 106.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890265813279, Press = -0.148332410950811 Setting up Verlet run ... Unit style : metal Current step : 271000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 271000 319.49576 -8158.3777 0 -8075.8229 -965.76665 23389.228 272000 315.04193 -8160.8458 0 -8079.4418 -128.48387 23378.162 Loop time of 7.06823 on 1 procs for 1000 steps with 2000 atoms Performance: 12.224 ns/day, 1.963 hours/ns, 141.478 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 | 6.9419 | 6.9419 | 6.9419 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037227 | 0.037227 | 0.037227 | 0.0 | 0.53 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.078504 | 0.078504 | 0.078504 | 0.0 | 1.11 Other | | 0.01062 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213883 ave 213883 max 213883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213883 Ave neighs/atom = 106.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.884998259465, Press = -0.0568908054593723 Setting up Verlet run ... Unit style : metal Current step : 272000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 272000 315.04193 -8160.8458 0 -8079.4418 -128.48387 23378.162 273000 306.3919 -8158.1637 0 -8078.9948 96.717118 23377.356 Loop time of 5.42245 on 1 procs for 1000 steps with 2000 atoms Performance: 15.934 ns/day, 1.506 hours/ns, 184.418 timesteps/s 85.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3214 | 5.3214 | 5.3214 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020729 | 0.020729 | 0.020729 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.070567 | 0.070567 | 0.070567 | 0.0 | 1.30 Other | | 0.009771 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213822 ave 213822 max 213822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213822 Ave neighs/atom = 106.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876931568198, Press = -0.071585290667659 Setting up Verlet run ... Unit style : metal Current step : 273000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 273000 306.3919 -8158.1637 0 -8078.9948 96.717118 23377.356 274000 314.2291 -8157.8151 0 -8076.6212 -599.83213 23388.713 Loop time of 7.24201 on 1 procs for 1000 steps with 2000 atoms Performance: 11.930 ns/day, 2.012 hours/ns, 138.083 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 | 7.1006 | 7.1006 | 7.1006 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035724 | 0.035724 | 0.035724 | 0.0 | 0.49 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.083194 | 0.083194 | 0.083194 | 0.0 | 1.15 Other | | 0.02249 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213840 ave 213840 max 213840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213840 Ave neighs/atom = 106.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.881171683815, Press = -0.0445638649938287 Setting up Verlet run ... Unit style : metal Current step : 274000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 274000 314.2291 -8157.8151 0 -8076.6212 -599.83213 23388.713 275000 309.86062 -8160.4009 0 -8080.3357 239.27483 23372.067 Loop time of 6.25195 on 1 procs for 1000 steps with 2000 atoms Performance: 13.820 ns/day, 1.737 hours/ns, 159.950 timesteps/s 80.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1355 | 6.1355 | 6.1355 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034794 | 0.034794 | 0.034794 | 0.0 | 0.56 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.070887 | 0.070887 | 0.070887 | 0.0 | 1.13 Other | | 0.0108 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213754 ave 213754 max 213754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213754 Ave neighs/atom = 106.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876851785728, Press = -0.0772854143806491 Setting up Verlet run ... Unit style : metal Current step : 275000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 275000 309.86062 -8160.4009 0 -8080.3357 239.27483 23372.067 276000 314.65953 -8157.8159 0 -8076.5107 890.6355 23370.631 Loop time of 6.39438 on 1 procs for 1000 steps with 2000 atoms Performance: 13.512 ns/day, 1.776 hours/ns, 156.387 timesteps/s 73.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2735 | 6.2735 | 6.2735 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020193 | 0.020193 | 0.020193 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0786 | 0.0786 | 0.0786 | 0.0 | 1.23 Other | | 0.02202 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213967 ave 213967 max 213967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213967 Ave neighs/atom = 106.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.878435684138, Press = -0.297113114239794 Setting up Verlet run ... Unit style : metal Current step : 276000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 276000 314.65953 -8157.8159 0 -8076.5107 890.6355 23370.631 277000 309.68558 -8159.7164 0 -8079.6964 -2084.3933 23404.376 Loop time of 7.36344 on 1 procs for 1000 steps with 2000 atoms Performance: 11.734 ns/day, 2.045 hours/ns, 135.806 timesteps/s 61.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2447 | 7.2447 | 7.2447 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019655 | 0.019655 | 0.019655 | 0.0 | 0.27 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.089415 | 0.089415 | 0.089415 | 0.0 | 1.21 Other | | 0.009614 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213912 ave 213912 max 213912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213912 Ave neighs/atom = 106.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.882225975073, Press = -0.159703907095097 Setting up Verlet run ... Unit style : metal Current step : 277000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 277000 309.68558 -8159.7164 0 -8079.6964 -2084.3933 23404.376 278000 312.39691 -8159.8643 0 -8079.1437 2389.0651 23339.914 Loop time of 5.78613 on 1 procs for 1000 steps with 2000 atoms Performance: 14.932 ns/day, 1.607 hours/ns, 172.827 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 | 5.6819 | 5.6819 | 5.6819 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019209 | 0.019209 | 0.019209 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.059061 | 0.059061 | 0.059061 | 0.0 | 1.02 Other | | 0.0259 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213593 ave 213593 max 213593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213593 Ave neighs/atom = 106.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892898686923, Press = 0.193465950574451 Setting up Verlet run ... Unit style : metal Current step : 278000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 278000 312.39691 -8159.8643 0 -8079.1437 2389.0651 23339.914 279000 305.52982 -8160.4405 0 -8081.4943 2089.2176 23341.004 Loop time of 7.85976 on 1 procs for 1000 steps with 2000 atoms Performance: 10.993 ns/day, 2.183 hours/ns, 127.230 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 | 7.6953 | 7.6953 | 7.6953 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034255 | 0.034255 | 0.034255 | 0.0 | 0.44 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.10841 | 0.10841 | 0.10841 | 0.0 | 1.38 Other | | 0.02184 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213919 ave 213919 max 213919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213919 Ave neighs/atom = 106.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896502393373, Press = -0.246306955128306 Setting up Verlet run ... Unit style : metal Current step : 279000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 279000 305.52982 -8160.4405 0 -8081.4943 2089.2176 23341.004 280000 324.16419 -8159.2009 0 -8075.4398 -2731.0485 23418.399 Loop time of 6.523 on 1 procs for 1000 steps with 2000 atoms Performance: 13.245 ns/day, 1.812 hours/ns, 153.304 timesteps/s 70.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3731 | 6.3731 | 6.3731 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046999 | 0.046999 | 0.046999 | 0.0 | 0.72 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.077947 | 0.077947 | 0.077947 | 0.0 | 1.19 Other | | 0.02491 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214031 ave 214031 max 214031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214031 Ave neighs/atom = 107.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89740984674, Press = -0.23935073106635 Setting up Verlet run ... Unit style : metal Current step : 280000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 280000 324.16419 -8159.2009 0 -8075.4398 -2731.0485 23418.399 281000 306.96238 -8158.2302 0 -8078.9139 -215.64598 23374.049 Loop time of 5.77615 on 1 procs for 1000 steps with 2000 atoms Performance: 14.958 ns/day, 1.604 hours/ns, 173.126 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 | 5.659 | 5.659 | 5.659 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019375 | 0.019375 | 0.019375 | 0.0 | 0.34 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.087909 | 0.087909 | 0.087909 | 0.0 | 1.52 Other | | 0.009824 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213829 ave 213829 max 213829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213829 Ave neighs/atom = 106.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902086345033, Press = -0.0628299555499463 Setting up Verlet run ... Unit style : metal Current step : 281000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 281000 306.96238 -8158.2302 0 -8078.9139 -215.64598 23374.049 282000 316.29564 -8157.4057 0 -8075.6777 1054.7084 23360.657 Loop time of 5.18048 on 1 procs for 1000 steps with 2000 atoms Performance: 16.678 ns/day, 1.439 hours/ns, 193.032 timesteps/s 85.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0921 | 5.0921 | 5.0921 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019169 | 0.019169 | 0.019169 | 0.0 | 0.37 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059635 | 0.059635 | 0.059635 | 0.0 | 1.15 Other | | 0.009577 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213855 ave 213855 max 213855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213855 Ave neighs/atom = 106.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903424153166, Press = -0.151843909959138 Setting up Verlet run ... Unit style : metal Current step : 282000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 282000 316.29564 -8157.4057 0 -8075.6777 1054.7084 23360.657 283000 309.12754 -8158.9901 0 -8079.1144 -1247.1301 23390.807 Loop time of 6.39214 on 1 procs for 1000 steps with 2000 atoms Performance: 13.517 ns/day, 1.776 hours/ns, 156.442 timesteps/s 73.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2718 | 6.2718 | 6.2718 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020617 | 0.020617 | 0.020617 | 0.0 | 0.32 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.089717 | 0.089717 | 0.089717 | 0.0 | 1.40 Other | | 0.01002 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213847 ave 213847 max 213847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213847 Ave neighs/atom = 106.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916049869347, Press = -0.175083508894004 Setting up Verlet run ... Unit style : metal Current step : 283000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 283000 309.12754 -8158.9901 0 -8079.1144 -1247.1301 23390.807 284000 315.87284 -8157.397 0 -8075.7782 -568.12334 23388.56 Loop time of 6.8069 on 1 procs for 1000 steps with 2000 atoms Performance: 12.693 ns/day, 1.891 hours/ns, 146.910 timesteps/s 76.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6899 | 6.6899 | 6.6899 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022508 | 0.022508 | 0.022508 | 0.0 | 0.33 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.083847 | 0.083847 | 0.083847 | 0.0 | 1.23 Other | | 0.0106 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213740 ave 213740 max 213740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213740 Ave neighs/atom = 106.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919057890577, Press = 0.040208678307531 Setting up Verlet run ... Unit style : metal Current step : 284000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 284000 315.87284 -8157.397 0 -8075.7782 -568.12334 23388.56 285000 311.17487 -8159.9094 0 -8079.5046 3698.1823 23320.937 Loop time of 6.11485 on 1 procs for 1000 steps with 2000 atoms Performance: 14.130 ns/day, 1.699 hours/ns, 163.536 timesteps/s 85.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0096 | 6.0096 | 6.0096 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022635 | 0.022635 | 0.022635 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.071815 | 0.071815 | 0.071815 | 0.0 | 1.17 Other | | 0.01077 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213687 ave 213687 max 213687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213687 Ave neighs/atom = 106.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911589568769, Press = 0.00523523191695911 Setting up Verlet run ... Unit style : metal Current step : 285000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 285000 311.17487 -8159.9094 0 -8079.5046 3698.1823 23320.937 286000 313.05284 -8159.8522 0 -8078.9621 -843.90372 23388.408 Loop time of 5.73955 on 1 procs for 1000 steps with 2000 atoms Performance: 15.053 ns/day, 1.594 hours/ns, 174.230 timesteps/s 79.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6341 | 5.6341 | 5.6341 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019691 | 0.019691 | 0.019691 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.060747 | 0.060747 | 0.060747 | 0.0 | 1.06 Other | | 0.02498 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214045 ave 214045 max 214045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214045 Ave neighs/atom = 107.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909121302431, Press = -0.410717281347504 Setting up Verlet run ... Unit style : metal Current step : 286000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 286000 313.05284 -8159.8522 0 -8078.9621 -843.90372 23388.408 287000 314.45696 -8160.676 0 -8079.4231 -2075.4042 23401.099 Loop time of 5.15862 on 1 procs for 1000 steps with 2000 atoms Performance: 16.749 ns/day, 1.433 hours/ns, 193.850 timesteps/s 93.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0631 | 5.0631 | 5.0631 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02031 | 0.02031 | 0.02031 | 0.0 | 0.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.065125 | 0.065125 | 0.065125 | 0.0 | 1.26 Other | | 0.01005 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213842 ave 213842 max 213842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213842 Ave neighs/atom = 106.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900647321117, Press = -0.064956948792316 Setting up Verlet run ... Unit style : metal Current step : 287000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 287000 314.45696 -8160.676 0 -8079.4231 -2075.4042 23401.099 288000 313.05387 -8157.5175 0 -8076.6272 187.10073 23375.492 Loop time of 5.33241 on 1 procs for 1000 steps with 2000 atoms Performance: 16.203 ns/day, 1.481 hours/ns, 187.532 timesteps/s 90.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2162 | 5.2162 | 5.2162 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020504 | 0.020504 | 0.020504 | 0.0 | 0.38 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.085885 | 0.085885 | 0.085885 | 0.0 | 1.61 Other | | 0.009798 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213883 ave 213883 max 213883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213883 Ave neighs/atom = 106.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894018580411, Press = 0.0777502394609303 Setting up Verlet run ... Unit style : metal Current step : 288000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 288000 313.05387 -8157.5175 0 -8076.6272 187.10073 23375.492 289000 307.40266 -8159.7132 0 -8080.2832 1396.6973 23353.517 Loop time of 5.19226 on 1 procs for 1000 steps with 2000 atoms Performance: 16.640 ns/day, 1.442 hours/ns, 192.594 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 | 5.0689 | 5.0689 | 5.0689 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020957 | 0.020957 | 0.020957 | 0.0 | 0.40 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.09257 | 0.09257 | 0.09257 | 0.0 | 1.78 Other | | 0.00978 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213865 ave 213865 max 213865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213865 Ave neighs/atom = 106.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890273181631, Press = -0.182005075767905 Setting up Verlet run ... Unit style : metal Current step : 289000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 289000 307.40266 -8159.7132 0 -8080.2832 1396.6973 23353.517 290000 314.96188 -8156.8747 0 -8075.4914 -2748.0749 23420.896 Loop time of 5.73234 on 1 procs for 1000 steps with 2000 atoms Performance: 15.072 ns/day, 1.592 hours/ns, 174.449 timesteps/s 83.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6234 | 5.6234 | 5.6234 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020568 | 0.020568 | 0.020568 | 0.0 | 0.36 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.078445 | 0.078445 | 0.078445 | 0.0 | 1.37 Other | | 0.009955 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213890 ave 213890 max 213890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213890 Ave neighs/atom = 106.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.8907253258, Press = -0.305144877244273 Setting up Verlet run ... Unit style : metal Current step : 290000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 290000 314.96188 -8156.8747 0 -8075.4914 -2748.0749 23420.896 291000 308.79595 -8158.4603 0 -8078.6702 -217.36028 23382.535 Loop time of 5.33093 on 1 procs for 1000 steps with 2000 atoms Performance: 16.207 ns/day, 1.481 hours/ns, 187.585 timesteps/s 89.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2359 | 5.2359 | 5.2359 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020319 | 0.020319 | 0.020319 | 0.0 | 0.38 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.064764 | 0.064764 | 0.064764 | 0.0 | 1.21 Other | | 0.009914 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213592 ave 213592 max 213592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213592 Ave neighs/atom = 106.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902821972372, Press = 0.174523272004792 Setting up Verlet run ... Unit style : metal Current step : 291000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 291000 308.79595 -8158.4603 0 -8078.6702 -217.36028 23382.535 292000 319.90856 -8156.8543 0 -8074.1928 1789.2575 23352.705 Loop time of 5.41187 on 1 procs for 1000 steps with 2000 atoms Performance: 15.965 ns/day, 1.503 hours/ns, 184.779 timesteps/s 86.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3192 | 5.3192 | 5.3192 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019937 | 0.019937 | 0.019937 | 0.0 | 0.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.063047 | 0.063047 | 0.063047 | 0.0 | 1.16 Other | | 0.009666 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213922 ave 213922 max 213922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213922 Ave neighs/atom = 106.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.905346605137, Press = -0.107292615442405 Setting up Verlet run ... Unit style : metal Current step : 292000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 292000 319.90856 -8156.8543 0 -8074.1928 1789.2575 23352.705 293000 316.0308 -8157.9021 0 -8076.2426 -570.13527 23384.918 Loop time of 5.00869 on 1 procs for 1000 steps with 2000 atoms Performance: 17.250 ns/day, 1.391 hours/ns, 199.653 timesteps/s 95.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9135 | 4.9135 | 4.9135 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02061 | 0.02061 | 0.02061 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.064601 | 0.064601 | 0.064601 | 0.0 | 1.29 Other | | 0.009932 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213895 ave 213895 max 213895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213895 Ave neighs/atom = 106.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913077641217, Press = -0.170683340053218 Setting up Verlet run ... Unit style : metal Current step : 293000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 293000 316.0308 -8157.9021 0 -8076.2426 -570.13527 23384.918 294000 311.89308 -8159.4748 0 -8078.8844 -282.56556 23382.249 Loop time of 5.8585 on 1 procs for 1000 steps with 2000 atoms Performance: 14.748 ns/day, 1.627 hours/ns, 170.692 timesteps/s 76.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7609 | 5.7609 | 5.7609 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028371 | 0.028371 | 0.028371 | 0.0 | 0.48 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.059616 | 0.059616 | 0.059616 | 0.0 | 1.02 Other | | 0.009583 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213802 ave 213802 max 213802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213802 Ave neighs/atom = 106.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.918070353526, Press = -0.0087324145851566 Setting up Verlet run ... Unit style : metal Current step : 294000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 294000 311.89308 -8159.4748 0 -8078.8844 -282.56556 23382.249 295000 313.40923 -8157.0789 0 -8076.0968 3578.0431 23325.53 Loop time of 5.34813 on 1 procs for 1000 steps with 2000 atoms Performance: 16.155 ns/day, 1.486 hours/ns, 186.981 timesteps/s 88.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2359 | 5.2359 | 5.2359 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029563 | 0.029563 | 0.029563 | 0.0 | 0.55 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.072589 | 0.072589 | 0.072589 | 0.0 | 1.36 Other | | 0.01004 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213864 ave 213864 max 213864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213864 Ave neighs/atom = 106.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.921929450883, Press = 0.0445042812701201 Setting up Verlet run ... Unit style : metal Current step : 295000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 295000 313.40923 -8157.0789 0 -8076.0968 3578.0431 23325.53 296000 307.62753 -8159.2642 0 -8079.776 -31.892847 23379.643 Loop time of 5.50485 on 1 procs for 1000 steps with 2000 atoms Performance: 15.695 ns/day, 1.529 hours/ns, 181.658 timesteps/s 87.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3973 | 5.3973 | 5.3973 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020842 | 0.020842 | 0.020842 | 0.0 | 0.38 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.076632 | 0.076632 | 0.076632 | 0.0 | 1.39 Other | | 0.01006 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214112 ave 214112 max 214112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214112 Ave neighs/atom = 107.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.923056451776, Press = -0.666869590180048 Setting up Verlet run ... Unit style : metal Current step : 296000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 296000 307.62753 -8159.2642 0 -8079.776 -31.892847 23379.643 297000 314.19552 -8157.7004 0 -8076.5151 -1903.5765 23403.75 Loop time of 5.62016 on 1 procs for 1000 steps with 2000 atoms Performance: 15.373 ns/day, 1.561 hours/ns, 177.931 timesteps/s 86.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5114 | 5.5114 | 5.5114 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033528 | 0.033528 | 0.033528 | 0.0 | 0.60 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.065272 | 0.065272 | 0.065272 | 0.0 | 1.16 Other | | 0.009957 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213754 ave 213754 max 213754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213754 Ave neighs/atom = 106.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.922552402541, Press = -0.0362789464685959 Setting up Verlet run ... Unit style : metal Current step : 297000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 297000 314.19552 -8157.7004 0 -8076.5151 -1903.5765 23403.75 298000 306.79329 -8160.4023 0 -8081.1297 1566.9889 23349.258 Loop time of 5.29644 on 1 procs for 1000 steps with 2000 atoms Performance: 16.313 ns/day, 1.471 hours/ns, 188.806 timesteps/s 93.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1975 | 5.1975 | 5.1975 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021007 | 0.021007 | 0.021007 | 0.0 | 0.40 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.067539 | 0.067539 | 0.067539 | 0.0 | 1.28 Other | | 0.01038 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213709 ave 213709 max 213709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213709 Ave neighs/atom = 106.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.92331258769, Press = 0.00952083128148254 Setting up Verlet run ... Unit style : metal Current step : 298000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 298000 306.79329 -8160.4023 0 -8081.1297 1566.9889 23349.258 299000 305.94842 -8156.5702 0 -8077.5159 -144.79448 23378.713 Loop time of 4.9371 on 1 procs for 1000 steps with 2000 atoms Performance: 17.500 ns/day, 1.371 hours/ns, 202.548 timesteps/s 98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8405 | 4.8405 | 4.8405 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020568 | 0.020568 | 0.020568 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.065736 | 0.065736 | 0.065736 | 0.0 | 1.33 Other | | 0.01023 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214153 ave 214153 max 214153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214153 Ave neighs/atom = 107.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919775204066, Press = -0.241250519684345 Setting up Verlet run ... Unit style : metal Current step : 299000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 299000 305.94842 -8156.5702 0 -8077.5159 -144.79448 23378.713 300000 304.11507 -8159.3228 0 -8080.7422 -3805.3166 23428.201 Loop time of 6.40401 on 1 procs for 1000 steps with 2000 atoms Performance: 13.492 ns/day, 1.779 hours/ns, 156.152 timesteps/s 71.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2975 | 6.2975 | 6.2975 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019808 | 0.019808 | 0.019808 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.076979 | 0.076979 | 0.076979 | 0.0 | 1.20 Other | | 0.009752 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213838 ave 213838 max 213838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213838 Ave neighs/atom = 106.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911373339797, Press = -0.034777155106675 Setting up Verlet run ... Unit style : metal Current step : 300000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 300000 304.11507 -8159.3228 0 -8080.7422 -3805.3166 23428.201 301000 314.78985 -8160.5331 0 -8079.1943 2067.9808 23341.055 Loop time of 6.72266 on 1 procs for 1000 steps with 2000 atoms Performance: 12.852 ns/day, 1.867 hours/ns, 148.751 timesteps/s 67.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6173 | 6.6173 | 6.6173 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019405 | 0.019405 | 0.019405 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.07634 | 0.07634 | 0.07634 | 0.0 | 1.14 Other | | 0.009629 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213708 ave 213708 max 213708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213708 Ave neighs/atom = 106.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911182023435, Press = 0.242794159490111 Setting up Verlet run ... Unit style : metal Current step : 301000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 301000 314.78985 -8160.5331 0 -8079.1943 2067.9808 23341.055 302000 316.4183 -8158.1765 0 -8076.4168 800.94006 23370.23 Loop time of 6.44473 on 1 procs for 1000 steps with 2000 atoms Performance: 13.406 ns/day, 1.790 hours/ns, 155.165 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3169 | 6.3169 | 6.3169 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05816 | 0.05816 | 0.05816 | 0.0 | 0.90 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.059947 | 0.059947 | 0.059947 | 0.0 | 0.93 Other | | 0.009672 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213923 ave 213923 max 213923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213923 Ave neighs/atom = 106.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903889718796, Press = -0.21672938543195 Setting up Verlet run ... Unit style : metal Current step : 302000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 302000 316.4183 -8158.1765 0 -8076.4168 800.94006 23370.23 303000 310.16677 -8158.6891 0 -8078.5448 -924.44769 23389.808 Loop time of 5.35746 on 1 procs for 1000 steps with 2000 atoms Performance: 16.127 ns/day, 1.488 hours/ns, 186.656 timesteps/s 81.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2713 | 5.2713 | 5.2713 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018384 | 0.018384 | 0.018384 | 0.0 | 0.34 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058123 | 0.058123 | 0.058123 | 0.0 | 1.08 Other | | 0.009627 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213934 ave 213934 max 213934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213934 Ave neighs/atom = 106.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906911267881, Press = -0.0889851849770781 Setting up Verlet run ... Unit style : metal Current step : 303000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 303000 310.16677 -8158.6891 0 -8078.5448 -924.44769 23389.808 304000 313.49818 -8159.2206 0 -8078.2155 -126.47992 23381.121 Loop time of 5.80528 on 1 procs for 1000 steps with 2000 atoms Performance: 14.883 ns/day, 1.613 hours/ns, 172.257 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 | 5.7067 | 5.7067 | 5.7067 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018589 | 0.018589 | 0.018589 | 0.0 | 0.32 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.070567 | 0.070567 | 0.070567 | 0.0 | 1.22 Other | | 0.009398 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213794 ave 213794 max 213794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213794 Ave neighs/atom = 106.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.914283241138, Press = 0.0266473962310234 Setting up Verlet run ... Unit style : metal Current step : 304000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 304000 313.49818 -8159.2206 0 -8078.2155 -126.47992 23381.121 305000 306.57179 -8157.2281 0 -8078.0127 1209.0177 23360.807 Loop time of 6.49524 on 1 procs for 1000 steps with 2000 atoms Performance: 13.302 ns/day, 1.804 hours/ns, 153.959 timesteps/s 68.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3944 | 6.3944 | 6.3944 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03134 | 0.03134 | 0.03134 | 0.0 | 0.48 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059671 | 0.059671 | 0.059671 | 0.0 | 0.92 Other | | 0.009774 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213824 ave 213824 max 213824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213824 Ave neighs/atom = 106.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916622778283, Press = 0.00299369824119848 Setting up Verlet run ... Unit style : metal Current step : 305000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 305000 306.57179 -8157.2281 0 -8078.0127 1209.0177 23360.807 306000 302.6982 -8158.436 0 -8080.2215 1056.0579 23357.279 Loop time of 6.56475 on 1 procs for 1000 steps with 2000 atoms Performance: 13.161 ns/day, 1.824 hours/ns, 152.329 timesteps/s 71.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4155 | 6.4155 | 6.4155 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020032 | 0.020032 | 0.020032 | 0.0 | 0.31 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.10696 | 0.10696 | 0.10696 | 0.0 | 1.63 Other | | 0.02227 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213834 ave 213834 max 213834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213834 Ave neighs/atom = 106.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.915411433603, Press = -0.236855029484474 Setting up Verlet run ... Unit style : metal Current step : 306000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 306000 302.6982 -8158.436 0 -8080.2215 1056.0579 23357.279 307000 309.3796 -8157.9572 0 -8078.0163 -3748.8058 23426.897 Loop time of 7.46688 on 1 procs for 1000 steps with 2000 atoms Performance: 11.571 ns/day, 2.074 hours/ns, 133.925 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 | 7.3233 | 7.3233 | 7.3233 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020762 | 0.020762 | 0.020762 | 0.0 | 0.28 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11245 | 0.11245 | 0.11245 | 0.0 | 1.51 Other | | 0.0104 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213806 ave 213806 max 213806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213806 Ave neighs/atom = 106.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909226005825, Press = -0.110053106898121 Setting up Verlet run ... Unit style : metal Current step : 307000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 307000 309.3796 -8157.9572 0 -8078.0163 -3748.8058 23426.897 308000 310.23275 -8159.9037 0 -8079.7423 1349.8043 23359.093 Loop time of 5.49313 on 1 procs for 1000 steps with 2000 atoms Performance: 15.729 ns/day, 1.526 hours/ns, 182.046 timesteps/s 79.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3966 | 5.3966 | 5.3966 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018309 | 0.018309 | 0.018309 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.068485 | 0.068485 | 0.068485 | 0.0 | 1.25 Other | | 0.009699 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213590 ave 213590 max 213590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213590 Ave neighs/atom = 106.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.907778258976, Press = 0.190123758479331 Setting up Verlet run ... Unit style : metal Current step : 308000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 308000 310.23275 -8159.9037 0 -8079.7423 1349.8043 23359.093 309000 311.20182 -8159.8578 0 -8079.446 855.8642 23364.26 Loop time of 6.19266 on 1 procs for 1000 steps with 2000 atoms Performance: 13.952 ns/day, 1.720 hours/ns, 161.481 timesteps/s 72.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0716 | 6.0716 | 6.0716 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018976 | 0.018976 | 0.018976 | 0.0 | 0.31 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.092382 | 0.092382 | 0.092382 | 0.0 | 1.49 Other | | 0.009727 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213922 ave 213922 max 213922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213922 Ave neighs/atom = 106.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89669764527, Press = -0.10149078106216 Setting up Verlet run ... Unit style : metal Current step : 309000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 309000 311.20182 -8159.8578 0 -8079.446 855.8642 23364.26 310000 314.45915 -8159.2213 0 -8077.9679 -1883.8866 23408.539 Loop time of 5.36787 on 1 procs for 1000 steps with 2000 atoms Performance: 16.096 ns/day, 1.491 hours/ns, 186.293 timesteps/s 85.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2333 | 5.2333 | 5.2333 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035017 | 0.035017 | 0.035017 | 0.0 | 0.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.074127 | 0.074127 | 0.074127 | 0.0 | 1.38 Other | | 0.02543 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214060 ave 214060 max 214060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214060 Ave neighs/atom = 107.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892822868215, Press = -0.132358542410665 Setting up Verlet run ... Unit style : metal Current step : 310000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 310000 314.45915 -8159.2213 0 -8077.9679 -1883.8866 23408.539 311000 315.0766 -8158.4151 0 -8077.0021 517.58053 23371.119 Loop time of 6.41255 on 1 procs for 1000 steps with 2000 atoms Performance: 13.474 ns/day, 1.781 hours/ns, 155.944 timesteps/s 76.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2893 | 6.2893 | 6.2893 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046073 | 0.046073 | 0.046073 | 0.0 | 0.72 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.067088 | 0.067088 | 0.067088 | 0.0 | 1.05 Other | | 0.01007 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213854 ave 213854 max 213854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213854 Ave neighs/atom = 106.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885475189858, Press = 0.0620455104871422 Setting up Verlet run ... Unit style : metal Current step : 311000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 311000 315.0766 -8158.4151 0 -8077.0021 517.58053 23371.119 312000 313.67937 -8160.4546 0 -8079.4027 1330.4791 23355.659 Loop time of 6.28757 on 1 procs for 1000 steps with 2000 atoms Performance: 13.741 ns/day, 1.747 hours/ns, 159.044 timesteps/s 73.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1719 | 6.1719 | 6.1719 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019655 | 0.019655 | 0.019655 | 0.0 | 0.31 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.086505 | 0.086505 | 0.086505 | 0.0 | 1.38 Other | | 0.009458 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213883 ave 213883 max 213883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213883 Ave neighs/atom = 106.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887392366623, Press = -0.265396956015863 Setting up Verlet run ... Unit style : metal Current step : 312000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 312000 313.67937 -8160.4546 0 -8079.4027 1330.4791 23355.659 313000 326.47197 -8158.843 0 -8074.4856 -2683.4478 23419.555 Loop time of 7.09983 on 1 procs for 1000 steps with 2000 atoms Performance: 12.169 ns/day, 1.972 hours/ns, 140.848 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 | 6.9494 | 6.9494 | 6.9494 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019714 | 0.019714 | 0.019714 | 0.0 | 0.28 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12108 | 0.12108 | 0.12108 | 0.0 | 1.71 Other | | 0.009626 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214096 ave 214096 max 214096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214096 Ave neighs/atom = 107.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890873668352, Press = -0.100512553577283 Setting up Verlet run ... Unit style : metal Current step : 313000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 313000 326.47197 -8158.843 0 -8074.4856 -2683.4478 23419.555 314000 310.04867 -8158.0356 0 -8077.9218 1120.339 23357.169 Loop time of 7.38476 on 1 procs for 1000 steps with 2000 atoms Performance: 11.700 ns/day, 2.051 hours/ns, 135.414 timesteps/s 67.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2188 | 7.2188 | 7.2188 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057031 | 0.057031 | 0.057031 | 0.0 | 0.77 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.090357 | 0.090357 | 0.090357 | 0.0 | 1.22 Other | | 0.0186 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213667 ave 213667 max 213667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213667 Ave neighs/atom = 106.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902647685552, Press = 0.106079812506641 Setting up Verlet run ... Unit style : metal Current step : 314000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 314000 310.04867 -8158.0356 0 -8077.9218 1120.339 23357.169 315000 318.87663 -8159.4379 0 -8077.043 2347.0748 23343.952 Loop time of 5.87715 on 1 procs for 1000 steps with 2000 atoms Performance: 14.701 ns/day, 1.633 hours/ns, 170.150 timesteps/s 87.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7645 | 5.7645 | 5.7645 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0217 | 0.0217 | 0.0217 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.080235 | 0.080235 | 0.080235 | 0.0 | 1.37 Other | | 0.01075 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213866 ave 213866 max 213866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213866 Ave neighs/atom = 106.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.905217660293, Press = -0.27341269735953 Setting up Verlet run ... Unit style : metal Current step : 315000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 315000 318.87663 -8159.4379 0 -8077.043 2347.0748 23343.952 316000 314.82597 -8160.5078 0 -8079.1596 -4008.0413 23434.725 Loop time of 4.84255 on 1 procs for 1000 steps with 2000 atoms Performance: 17.842 ns/day, 1.345 hours/ns, 206.503 timesteps/s 97.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7474 | 4.7474 | 4.7474 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020213 | 0.020213 | 0.020213 | 0.0 | 0.42 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.064784 | 0.064784 | 0.064784 | 0.0 | 1.34 Other | | 0.01009 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214089 ave 214089 max 214089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214089 Ave neighs/atom = 107.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911331244423, Press = -0.197728827407634 Setting up Verlet run ... Unit style : metal Current step : 316000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 316000 314.82597 -8160.5078 0 -8079.1596 -4008.0413 23434.725 317000 327.36067 -8156.6656 0 -8072.0786 189.93947 23384.478 Loop time of 9.02741 on 1 procs for 1000 steps with 2000 atoms Performance: 9.571 ns/day, 2.508 hours/ns, 110.774 timesteps/s 55.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8718 | 8.8718 | 8.8718 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021922 | 0.021922 | 0.021922 | 0.0 | 0.24 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12277 | 0.12277 | 0.12277 | 0.0 | 1.36 Other | | 0.01088 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213713 ave 213713 max 213713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213713 Ave neighs/atom = 106.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916270654773, Press = 0.134998720598193 Setting up Verlet run ... Unit style : metal Current step : 317000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 317000 327.36067 -8156.6656 0 -8072.0786 189.93947 23384.478 318000 313.68915 -8160.0412 0 -8078.9868 2254.4514 23347.757 Loop time of 7.82002 on 1 procs for 1000 steps with 2000 atoms Performance: 11.049 ns/day, 2.172 hours/ns, 127.877 timesteps/s 60.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6511 | 7.6511 | 7.6511 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020122 | 0.020122 | 0.020122 | 0.0 | 0.26 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.13892 | 0.13892 | 0.13892 | 0.0 | 1.78 Other | | 0.009824 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213748 ave 213748 max 213748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213748 Ave neighs/atom = 106.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.924357061967, Press = -0.0579571692126315 Setting up Verlet run ... Unit style : metal Current step : 318000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 318000 313.68915 -8160.0412 0 -8078.9868 2254.4514 23347.757 319000 308.82507 -8155.6381 0 -8075.8405 -303.18449 23382.896 Loop time of 6.39659 on 1 procs for 1000 steps with 2000 atoms Performance: 13.507 ns/day, 1.777 hours/ns, 156.333 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 | 6.2594 | 6.2594 | 6.2594 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03561 | 0.03561 | 0.03561 | 0.0 | 0.56 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.075684 | 0.075684 | 0.075684 | 0.0 | 1.18 Other | | 0.02593 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213981 ave 213981 max 213981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213981 Ave neighs/atom = 106.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.926091661137, Press = -0.168185173016282 Setting up Verlet run ... Unit style : metal Current step : 319000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 319000 308.82507 -8155.6381 0 -8075.8405 -303.18449 23382.896 320000 320.48967 -8160.0439 0 -8077.2323 -605.72093 23388.506 Loop time of 9.03043 on 1 procs for 1000 steps with 2000 atoms Performance: 9.568 ns/day, 2.508 hours/ns, 110.737 timesteps/s 50.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8193 | 8.8193 | 8.8193 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019792 | 0.019792 | 0.019792 | 0.0 | 0.22 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.18157 | 0.18157 | 0.18157 | 0.0 | 2.01 Other | | 0.009711 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213597 ave 213597 max 213597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213597 Ave neighs/atom = 106.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.929310382503, Press = -0.027733409322855 Setting up Verlet run ... Unit style : metal Current step : 320000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 320000 320.48967 -8160.0439 0 -8077.2323 -605.72093 23388.506 321000 310.71408 -8156.7664 0 -8076.4806 3088.9949 23335.703 Loop time of 6.28785 on 1 procs for 1000 steps with 2000 atoms Performance: 13.741 ns/day, 1.747 hours/ns, 159.037 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 | 6.2004 | 6.2004 | 6.2004 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01889 | 0.01889 | 0.01889 | 0.0 | 0.30 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.05887 | 0.05887 | 0.05887 | 0.0 | 0.94 Other | | 0.009629 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213971 ave 213971 max 213971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213971 Ave neighs/atom = 106.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.937693165, Press = 0.00222322886102748 Setting up Verlet run ... Unit style : metal Current step : 321000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 321000 310.71408 -8156.7664 0 -8076.4806 3088.9949 23335.703 322000 312.30955 -8158.7197 0 -8078.0218 -1611.4818 23397.672 Loop time of 6.5917 on 1 procs for 1000 steps with 2000 atoms Performance: 13.107 ns/day, 1.831 hours/ns, 151.706 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 | 6.4728 | 6.4728 | 6.4728 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020128 | 0.020128 | 0.020128 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.088682 | 0.088682 | 0.088682 | 0.0 | 1.35 Other | | 0.01008 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213989 ave 213989 max 213989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213989 Ave neighs/atom = 106.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.936802389985, Press = -0.278754409555521 Setting up Verlet run ... Unit style : metal Current step : 322000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 322000 312.30955 -8158.7197 0 -8078.0218 -1611.4818 23397.672 323000 309.84222 -8157.7399 0 -8077.6795 -1067.6916 23393.979 Loop time of 8.12932 on 1 procs for 1000 steps with 2000 atoms Performance: 10.628 ns/day, 2.258 hours/ns, 123.011 timesteps/s 55.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9861 | 7.9861 | 7.9861 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019569 | 0.019569 | 0.019569 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.073894 | 0.073894 | 0.073894 | 0.0 | 0.91 Other | | 0.04978 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213774 ave 213774 max 213774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213774 Ave neighs/atom = 106.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931968611373, Press = -0.047339383510536 Setting up Verlet run ... Unit style : metal Current step : 323000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 323000 309.84222 -8157.7399 0 -8077.6795 -1067.6916 23393.979 324000 318.79249 -8160.3164 0 -8077.9433 576.08391 23365.07 Loop time of 8.29133 on 1 procs for 1000 steps with 2000 atoms Performance: 10.421 ns/day, 2.303 hours/ns, 120.608 timesteps/s 53.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1202 | 8.1202 | 8.1202 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031703 | 0.031703 | 0.031703 | 0.0 | 0.38 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12953 | 0.12953 | 0.12953 | 0.0 | 1.56 Other | | 0.009909 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213718 ave 213718 max 213718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213718 Ave neighs/atom = 106.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.933914761957, Press = -0.0372701749300799 Setting up Verlet run ... Unit style : metal Current step : 324000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 324000 318.79249 -8160.3164 0 -8077.9433 576.08391 23365.07 325000 313.12749 -8159.6099 0 -8078.7005 1392.3522 23356.764 Loop time of 10.2661 on 1 procs for 1000 steps with 2000 atoms Performance: 8.416 ns/day, 2.852 hours/ns, 97.408 timesteps/s 51.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.094 | 10.094 | 10.094 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047488 | 0.047488 | 0.047488 | 0.0 | 0.46 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.098645 | 0.098645 | 0.098645 | 0.0 | 0.96 Other | | 0.02626 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213930 ave 213930 max 213930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213930 Ave neighs/atom = 106.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.935265667959, Press = -0.258431664806762 Setting up Verlet run ... Unit style : metal Current step : 325000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 325000 313.12749 -8159.6099 0 -8078.7005 1392.3522 23356.764 326000 314.82141 -8158.8869 0 -8077.5399 -4143.5279 23438.756 Loop time of 6.5118 on 1 procs for 1000 steps with 2000 atoms Performance: 13.268 ns/day, 1.809 hours/ns, 153.567 timesteps/s 68.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4001 | 6.4001 | 6.4001 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018987 | 0.018987 | 0.018987 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.083081 | 0.083081 | 0.083081 | 0.0 | 1.28 Other | | 0.009593 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214013 ave 214013 max 214013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214013 Ave neighs/atom = 107.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.936032479748, Press = -0.210945482002248 Setting up Verlet run ... Unit style : metal Current step : 326000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 326000 314.82141 -8158.8869 0 -8077.5399 -4143.5279 23438.756 327000 311.56248 -8157.4628 0 -8076.9578 -153.8078 23380.954 Loop time of 7.15572 on 1 procs for 1000 steps with 2000 atoms Performance: 12.074 ns/day, 1.988 hours/ns, 139.748 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 | 7.0232 | 7.0232 | 7.0232 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036605 | 0.036605 | 0.036605 | 0.0 | 0.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085765 | 0.085765 | 0.085765 | 0.0 | 1.20 Other | | 0.01016 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213522 ave 213522 max 213522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213522 Ave neighs/atom = 106.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.934511319174, Press = 0.135146140286903 Setting up Verlet run ... Unit style : metal Current step : 327000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 327000 311.56248 -8157.4628 0 -8076.9578 -153.8078 23380.954 328000 318.5751 -8160.6418 0 -8078.3248 1703.3736 23354.453 Loop time of 6.96878 on 1 procs for 1000 steps with 2000 atoms Performance: 12.398 ns/day, 1.936 hours/ns, 143.497 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8569 | 6.8569 | 6.8569 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036536 | 0.036536 | 0.036536 | 0.0 | 0.52 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.065779 | 0.065779 | 0.065779 | 0.0 | 0.94 Other | | 0.009582 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213841 ave 213841 max 213841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213841 Ave neighs/atom = 106.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.932510573745, Press = 0.0165358336355125 Setting up Verlet run ... Unit style : metal Current step : 328000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 328000 318.5751 -8160.6418 0 -8078.3248 1703.3736 23354.453 329000 312.21264 -8158.2766 0 -8077.6036 362.62146 23369.406 Loop time of 7.59969 on 1 procs for 1000 steps with 2000 atoms Performance: 11.369 ns/day, 2.111 hours/ns, 131.584 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 | 7.3944 | 7.3944 | 7.3944 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057432 | 0.057432 | 0.057432 | 0.0 | 0.76 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12224 | 0.12224 | 0.12224 | 0.0 | 1.61 Other | | 0.02559 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214030 ave 214030 max 214030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214030 Ave neighs/atom = 107.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.942379803512, Press = -0.250829406074668 Setting up Verlet run ... Unit style : metal Current step : 329000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 329000 312.21264 -8158.2766 0 -8077.6036 362.62146 23369.406 330000 322.17919 -8159.2467 0 -8075.9985 -3688.0301 23429.367 Loop time of 7.08569 on 1 procs for 1000 steps with 2000 atoms Performance: 12.194 ns/day, 1.968 hours/ns, 141.129 timesteps/s 68.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9448 | 6.9448 | 6.9448 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025616 | 0.025616 | 0.025616 | 0.0 | 0.36 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10521 | 0.10521 | 0.10521 | 0.0 | 1.48 Other | | 0.01002 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213860 ave 213860 max 213860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213860 Ave neighs/atom = 106.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944238567472, Press = -0.0268612044657188 Setting up Verlet run ... Unit style : metal Current step : 330000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 330000 322.17919 -8159.2467 0 -8075.9985 -3688.0301 23429.367 331000 309.05449 -8160.9452 0 -8081.0883 1307.185 23350.993 Loop time of 7.48816 on 1 procs for 1000 steps with 2000 atoms Performance: 11.538 ns/day, 2.080 hours/ns, 133.544 timesteps/s 63.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3568 | 7.3568 | 7.3568 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020694 | 0.020694 | 0.020694 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.10087 | 0.10087 | 0.10087 | 0.0 | 1.35 Other | | 0.009793 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213576 ave 213576 max 213576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213576 Ave neighs/atom = 106.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949820037926, Press = 0.0785481846599496 Setting up Verlet run ... Unit style : metal Current step : 331000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 331000 309.05449 -8160.9452 0 -8081.0883 1307.185 23350.993 332000 314.58542 -8156.5849 0 -8075.2988 399.49984 23378.175 Loop time of 8.88955 on 1 procs for 1000 steps with 2000 atoms Performance: 9.719 ns/day, 2.469 hours/ns, 112.492 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 | 8.6384 | 8.6384 | 8.6384 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063504 | 0.063504 | 0.063504 | 0.0 | 0.71 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.15401 | 0.15401 | 0.15401 | 0.0 | 1.73 Other | | 0.03359 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213956 ave 213956 max 213956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213956 Ave neighs/atom = 106.978 Neighbor list builds = 0 Dangerous builds = 0 23376.7186391164 ALL DONE Total wall time: 0:31:53