LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.60735 3.60735 3.60735 Created orthogonal box = (0 0 0) to (36.0735 36.0735 36.0735) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 6 6 6 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) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -14139.743 0 -13977.872 3683.14 46942.457 1000 318.73605 -13969.494 0 -13804.736 -839.73892 47478.06 Loop time of 1177.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.073 ns/day, 327.063 hours/ns, 0.849 timesteps/s 29.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1170.7 | 1170.7 | 1170.7 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2903 | 1.2903 | 1.2903 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.1843 | 4.1843 | 4.1843 | 0.0 | 0.36 Other | | 1.258 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.66934e+06 ave 1.66934e+06 max 1.66934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1669340 Ave neighs/atom = 417.335 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) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 318.73605 -13969.494 0 -13804.736 -839.73892 47478.06 2000 305.66412 -13973.398 0 -13815.397 -207.65413 47440.15 Loop time of 1371.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.063 ns/day, 380.920 hours/ns, 0.729 timesteps/s 25.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1363.6 | 1363.6 | 1363.6 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.3956 | 2.3956 | 2.3956 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.3388 | 4.3388 | 4.3388 | 0.0 | 0.32 Other | | 0.9443 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68531e+06 ave 1.68531e+06 max 1.68531e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685314 Ave neighs/atom = 421.329 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) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 305.66412 -13973.398 0 -13815.397 -207.65413 47440.15 3000 319.8739 -13977.794 0 -13812.448 687.12486 47406.512 Loop time of 1391.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.062 ns/day, 386.475 hours/ns, 0.719 timesteps/s 25.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1376.8 | 1376.8 | 1376.8 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8811 | 1.8811 | 1.8811 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.7749 | 3.7749 | 3.7749 | 0.0 | 0.27 Other | | 0.7606 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.6858e+06 ave 1.6858e+06 max 1.6858e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685799 Ave neighs/atom = 421.45 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) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 340.52868 -13967.207 0 -13791.184 -594.5395 47483.653 4000 331.54041 -13962.307 0 -13790.93 -161.29961 47475.41 Loop time of 1368.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.063 ns/day, 380.055 hours/ns, 0.731 timesteps/s 25.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1360.3 | 1360.3 | 1360.3 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.591 | 2.591 | 2.591 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.9486 | 4.9486 | 4.9486 | 0.0 | 0.36 Other | | 0.3776 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68436e+06 ave 1.68436e+06 max 1.68436e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684356 Ave neighs/atom = 421.089 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) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 331.54041 -13962.307 0 -13790.93 -161.29961 47475.41 5000 333.19817 -13967.066 0 -13794.832 622.89388 47437.009 Loop time of 1326.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.065 ns/day, 368.506 hours/ns, 0.754 timesteps/s 26.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1320.2 | 1320.2 | 1320.2 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8738 | 1.8738 | 1.8738 | 0.0 | 0.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 3.7312 | 3.7312 | 3.7312 | 0.0 | 0.28 Other | | 0.8548 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68426e+06 ave 1.68426e+06 max 1.68426e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684258 Ave neighs/atom = 421.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.040407934595, Press = -550.081019224604 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 333.19817 -13967.066 0 -13794.832 622.89388 47437.009 6000 340.07053 -13963.233 0 -13787.447 2235.4301 47392.783 Loop time of 1337.37 on 1 procs for 1000 steps with 4000 atoms Performance: 0.065 ns/day, 371.493 hours/ns, 0.748 timesteps/s 26.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1330.2 | 1330.2 | 1330.2 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7953 | 1.7953 | 1.7953 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.5298 | 4.5298 | 4.5298 | 0.0 | 0.34 Other | | 0.827 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.6865e+06 ave 1.6865e+06 max 1.6865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1686499 Ave neighs/atom = 421.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.710967495927, Press = -31.6295422407062 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 340.07053 -13963.233 0 -13787.447 2235.4301 47392.783 7000 335.95572 -13968.582 0 -13794.923 1753.6856 47395.462 Loop time of 1345.87 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 373.853 hours/ns, 0.743 timesteps/s 26.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1336.1 | 1336.1 | 1336.1 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8176 | 1.8176 | 1.8176 | 0.0 | 0.14 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 6.7491 | 6.7491 | 6.7491 | 0.0 | 0.50 Other | | 1.225 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68802e+06 ave 1.68802e+06 max 1.68802e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1688017 Ave neighs/atom = 422.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.010641083052, Press = 11.1065908171702 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 335.95572 -13968.582 0 -13794.923 1753.6856 47395.462 8000 334.87246 -13962.621 0 -13789.522 38.142577 47468.567 Loop time of 1335.85 on 1 procs for 1000 steps with 4000 atoms Performance: 0.065 ns/day, 371.071 hours/ns, 0.749 timesteps/s 26.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1329 | 1329 | 1329 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4858 | 1.4858 | 1.4858 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 4.6552 | 4.6552 | 4.6552 | 0.0 | 0.35 Other | | 0.7024 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.6874e+06 ave 1.6874e+06 max 1.6874e+06 min Histogram: 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1686764 Ave neighs/atom = 421.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.013143056928, Press = -1.01220151536788 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 316.52183 -13973.659 0 -13810.045 -1079.3948 47474.593 9000 318.66176 -13977.592 0 -13812.872 284.73831 47419.424 Loop time of 1272.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.068 ns/day, 353.595 hours/ns, 0.786 timesteps/s 28.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1267 | 1267 | 1267 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4943 | 1.4943 | 1.4943 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.4881 | 3.4881 | 3.4881 | 0.0 | 0.27 Other | | 1.005 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68405e+06 ave 1.68405e+06 max 1.68405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684050 Ave neighs/atom = 421.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.037152716683, Press = -5.10125179548667 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 318.66176 -13977.592 0 -13812.872 284.73831 47419.424 10000 315.16206 -13976.444 0 -13813.533 232.6317 47422.167 Loop time of 1261.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.069 ns/day, 350.327 hours/ns, 0.793 timesteps/s 28.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1255.4 | 1255.4 | 1255.4 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.273 | 1.273 | 1.273 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.327 | 3.327 | 3.327 | 0.0 | 0.26 Other | | 1.146 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68596e+06 ave 1.68596e+06 max 1.68596e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685959 Ave neighs/atom = 421.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.753721381113, Press = 4.92620577076267 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 315.16206 -13976.444 0 -13813.533 232.6317 47422.167 11000 310.4617 -13980.412 0 -13819.931 -1054.0902 47457.065 Loop time of 1257.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.069 ns/day, 349.258 hours/ns, 0.795 timesteps/s 28.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1250.7 | 1250.7 | 1250.7 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8704 | 1.8704 | 1.8704 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 3.0966 | 3.0966 | 3.0966 | 0.0 | 0.25 Other | | 1.687 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68674e+06 ave 1.68674e+06 max 1.68674e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1686745 Ave neighs/atom = 421.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.75003062178, Press = -1.16105835512131 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 310.4617 -13980.412 0 -13819.931 -1054.0902 47457.065 12000 317.34521 -13975.353 0 -13811.314 765.5097 47408.058 Loop time of 1235.89 on 1 procs for 1000 steps with 4000 atoms Performance: 0.070 ns/day, 343.303 hours/ns, 0.809 timesteps/s 28.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1228.7 | 1228.7 | 1228.7 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8243 | 1.8243 | 1.8243 | 0.0 | 0.15 Output | 0.065215 | 0.065215 | 0.065215 | 0.0 | 0.01 Modify | 4.3638 | 4.3638 | 4.3638 | 0.0 | 0.35 Other | | 0.9477 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68484e+06 ave 1.68484e+06 max 1.68484e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684844 Ave neighs/atom = 421.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.693368128353, Press = -5.0074956771674 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 317.34521 -13975.353 0 -13811.314 765.5097 47408.058 13000 321.56398 -13975.284 0 -13809.064 834.33101 47407.446 Loop time of 1143.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.076 ns/day, 317.751 hours/ns, 0.874 timesteps/s 31.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1138.6 | 1138.6 | 1138.6 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5228 | 1.5228 | 1.5228 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.383 | 2.383 | 2.383 | 0.0 | 0.21 Other | | 1.389 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68573e+06 ave 1.68573e+06 max 1.68573e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685726 Ave neighs/atom = 421.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.642712163532, Press = 5.31311802255148 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 321.56398 -13975.284 0 -13809.064 834.33101 47407.446 14000 313.97459 -13974.573 0 -13812.276 -1875.951 47499.702 Loop time of 1059.84 on 1 procs for 1000 steps with 4000 atoms Performance: 0.082 ns/day, 294.401 hours/ns, 0.944 timesteps/s 33.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1053.2 | 1053.2 | 1053.2 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.627 | 1.627 | 1.627 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 4.2729 | 4.2729 | 4.2729 | 0.0 | 0.40 Other | | 0.7322 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.686e+06 ave 1.686e+06 max 1.686e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685996 Ave neighs/atom = 421.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.811494233022, Press = -0.288931351914611 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 313.97459 -13974.573 0 -13812.276 -1875.951 47499.702 15000 323.18716 -13972.928 0 -13805.869 388.10329 47430.336 Loop time of 930.226 on 1 procs for 1000 steps with 4000 atoms Performance: 0.093 ns/day, 258.396 hours/ns, 1.075 timesteps/s 38.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 925.92 | 925.92 | 925.92 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69692 | 0.69692 | 0.69692 | 0.0 | 0.07 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.9262 | 2.9262 | 2.9262 | 0.0 | 0.31 Other | | 0.6856 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68423e+06 ave 1.68423e+06 max 1.68423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684226 Ave neighs/atom = 421.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887412304198, Press = -5.00190938777954 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 323.18716 -13972.928 0 -13805.869 388.10329 47430.336 16000 314.15849 -13978.087 0 -13815.695 1039.4224 47390.496 Loop time of 896.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.096 ns/day, 249.075 hours/ns, 1.115 timesteps/s 39.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 889.74 | 889.74 | 889.74 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9247 | 1.9247 | 1.9247 | 0.0 | 0.21 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 4.5519 | 4.5519 | 4.5519 | 0.0 | 0.51 Other | | 0.4545 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.6864e+06 ave 1.6864e+06 max 1.6864e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1686397 Ave neighs/atom = 421.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.06870560374, Press = 2.35113777983617 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 314.15849 -13978.087 0 -13815.695 1039.4224 47390.496 17000 314.59769 -13976.133 0 -13813.514 -1236.3181 47475.624 Loop time of 841.877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.103 ns/day, 233.855 hours/ns, 1.188 timesteps/s 42.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 837.55 | 837.55 | 837.55 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2415 | 1.2415 | 1.2415 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.4655 | 2.4655 | 2.4655 | 0.0 | 0.29 Other | | 0.6165 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68722e+06 ave 1.68722e+06 max 1.68722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1687224 Ave neighs/atom = 421.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.051620044222, Press = 0.388120711134073 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 314.59769 -13976.133 0 -13813.514 -1236.3181 47475.624 18000 319.02448 -13976.188 0 -13811.281 -226.3002 47441.117 Loop time of 842.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.103 ns/day, 233.933 hours/ns, 1.187 timesteps/s 42.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 837.35 | 837.35 | 837.35 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3325 | 1.3325 | 1.3325 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.6689 | 2.6689 | 2.6689 | 0.0 | 0.32 Other | | 0.8066 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68394e+06 ave 1.68394e+06 max 1.68394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1683938 Ave neighs/atom = 420.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.930395470982, Press = -2.41871312442497 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 319.02448 -13976.188 0 -13811.281 -226.3002 47441.117 19000 312.06385 -13978.009 0 -13816.7 657.97033 47403.745 Loop time of 823.988 on 1 procs for 1000 steps with 4000 atoms Performance: 0.105 ns/day, 228.886 hours/ns, 1.214 timesteps/s 43.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 820.43 | 820.43 | 820.43 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0123 | 1.0123 | 1.0123 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.9462 | 1.9462 | 1.9462 | 0.0 | 0.24 Other | | 0.599 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68528e+06 ave 1.68528e+06 max 1.68528e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685285 Ave neighs/atom = 421.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925612646331, Press = 0.145294542371478 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 312.06385 -13978.009 0 -13816.7 657.97033 47403.745 20000 316.6232 -13974.971 0 -13811.305 -145.25295 47440.37 Loop time of 788.471 on 1 procs for 1000 steps with 4000 atoms Performance: 0.110 ns/day, 219.020 hours/ns, 1.268 timesteps/s 44.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 781.71 | 781.71 | 781.71 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4312 | 1.4312 | 1.4312 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 3.6614 | 3.6614 | 3.6614 | 0.0 | 0.46 Other | | 1.667 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68684e+06 ave 1.68684e+06 max 1.68684e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1686838 Ave neighs/atom = 421.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.878799325466, Press = 0.783333258459562 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 316.6232 -13974.971 0 -13811.305 -145.25295 47440.37 21000 315.04236 -13977.905 0 -13815.056 -671.65301 47450.835 Loop time of 720.799 on 1 procs for 1000 steps with 4000 atoms Performance: 0.120 ns/day, 200.222 hours/ns, 1.387 timesteps/s 49.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 717.56 | 717.56 | 717.56 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82096 | 0.82096 | 0.82096 | 0.0 | 0.11 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 1.9145 | 1.9145 | 1.9145 | 0.0 | 0.27 Other | | 0.4981 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68564e+06 ave 1.68564e+06 max 1.68564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685643 Ave neighs/atom = 421.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.769220341631, Press = -0.848892610264883 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 315.04236 -13977.905 0 -13815.056 -671.65301 47450.835 22000 312.20865 -13976.263 0 -13814.879 1380.8982 47382.384 Loop time of 716.771 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 199.103 hours/ns, 1.395 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 712.65 | 712.65 | 712.65 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87772 | 0.87772 | 0.87772 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.9647 | 2.9647 | 2.9647 | 0.0 | 0.41 Other | | 0.2789 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68504e+06 ave 1.68504e+06 max 1.68504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685042 Ave neighs/atom = 421.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.823657088498, Press = -1.8828449446496 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 312.20865 -13976.263 0 -13814.879 1380.8982 47382.384 23000 325.26383 -13975.098 0 -13806.965 267.97043 47427.944 Loop time of 712.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 198.028 hours/ns, 1.403 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 708.89 | 708.89 | 708.89 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93972 | 0.93972 | 0.93972 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.4254 | 2.4254 | 2.4254 | 0.0 | 0.34 Other | | 0.6403 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.6867e+06 ave 1.6867e+06 max 1.6867e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1686704 Ave neighs/atom = 421.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899018470793, Press = 3.02391995680928 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 325.26383 -13975.098 0 -13806.965 267.97043 47427.944 24000 311.1832 -13974.095 0 -13813.241 -1687.1811 47493.4 Loop time of 714.324 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 198.423 hours/ns, 1.400 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 710.77 | 710.77 | 710.77 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2172 | 1.2172 | 1.2172 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.0997 | 2.0997 | 2.0997 | 0.0 | 0.29 Other | | 0.241 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68586e+06 ave 1.68586e+06 max 1.68586e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685862 Ave neighs/atom = 421.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.969163364112, Press = -0.665948608779764 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 311.1832 -13974.095 0 -13813.241 -1687.1811 47493.4 25000 316.3518 -13974.236 0 -13810.71 492.75237 47418.731 Loop time of 714.175 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 198.382 hours/ns, 1.400 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 710.32 | 710.32 | 710.32 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3723 | 1.3723 | 1.3723 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.9601 | 1.9601 | 1.9601 | 0.0 | 0.27 Other | | 0.5179 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68412e+06 ave 1.68412e+06 max 1.68412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684120 Ave neighs/atom = 421.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.055801220583, Press = -1.62395914336888 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 316.3518 -13974.236 0 -13810.71 492.75237 47418.731 26000 314.36642 -13974.732 0 -13812.233 326.07518 47422.874 Loop time of 703.894 on 1 procs for 1000 steps with 4000 atoms Performance: 0.123 ns/day, 195.526 hours/ns, 1.421 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 | 699.77 | 699.77 | 699.77 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2057 | 1.2057 | 1.2057 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.5203 | 2.5203 | 2.5203 | 0.0 | 0.36 Other | | 0.3927 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68631e+06 ave 1.68631e+06 max 1.68631e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1686312 Ave neighs/atom = 421.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.076391805481, Press = 0.278206129393834 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 314.36642 -13974.732 0 -13812.233 326.07518 47422.874 27000 318.1826 -13974.259 0 -13809.787 -249.07879 47445.416 Loop time of 716.842 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 199.123 hours/ns, 1.395 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 712.55 | 712.55 | 712.55 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0527 | 1.0527 | 1.0527 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.9143 | 2.9143 | 2.9143 | 0.0 | 0.41 Other | | 0.3201 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68599e+06 ave 1.68599e+06 max 1.68599e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685988 Ave neighs/atom = 421.497 Neighbor list builds = 0 Dangerous builds = 0 47433.2556199438 ALL DONE Total wall time: 7:47:43 37178416935456 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 326.91442 -13964.53 0 -13795.544 273.12018 47452.641 28000 337.11469 -13959.035 0 -13784.777 -641.83066 47501.774 Loop time of 663.055 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.182 hours/ns, 1.508 timesteps/s 53.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 659.68 | 659.68 | 659.68 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74609 | 0.74609 | 0.74609 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 2.3306 | 2.3306 | 2.3306 | 0.0 | 0.35 Other | | 0.3024 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68605e+06 ave 1.68605e+06 max 1.68605e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1686048 Ave neighs/atom = 421.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.741191199787, Press = 0.137478107956236 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 337.11469 -13959.035 0 -13784.777 -641.83066 47501.774 29000 334.11632 -13965.348 0 -13792.639 -1589.9784 47518.851 Loop time of 668.778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 185.772 hours/ns, 1.495 timesteps/s 53.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 664.81 | 664.81 | 664.81 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0679 | 1.0679 | 1.0679 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 2.3722 | 2.3722 | 2.3722 | 0.0 | 0.35 Other | | 0.5243 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68527e+06 ave 1.68527e+06 max 1.68527e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685272 Ave neighs/atom = 421.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802900684802, Press = -1.31065648705296 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 334.11632 -13965.348 0 -13792.639 -1589.9784 47518.851 30000 329.53995 -13966.169 0 -13795.827 -1590.8593 47515.036 Loop time of 702.778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.123 ns/day, 195.216 hours/ns, 1.423 timesteps/s 50.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 699.14 | 699.14 | 699.14 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86349 | 0.86349 | 0.86349 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.3262 | 2.3262 | 2.3262 | 0.0 | 0.33 Other | | 0.4439 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68358e+06 ave 1.68358e+06 max 1.68358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1683578 Ave neighs/atom = 420.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867853036369, Press = -4.75475181603461 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 329.53995 -13966.169 0 -13795.827 -1590.8593 47515.036 31000 333.84616 -13963.136 0 -13790.567 876.66155 47436.616 Loop time of 673.722 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.145 hours/ns, 1.484 timesteps/s 52.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 670.5 | 670.5 | 670.5 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1919 | 1.1919 | 1.1919 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.5685 | 1.5685 | 1.5685 | 0.0 | 0.23 Other | | 0.4631 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68342e+06 ave 1.68342e+06 max 1.68342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1683417 Ave neighs/atom = 420.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852490026384, Press = -2.9712386799998 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 333.84616 -13963.136 0 -13790.567 876.66155 47436.616 32000 333.2708 -13962.591 0 -13790.319 1428.9498 47419.481 Loop time of 668.69 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 185.747 hours/ns, 1.495 timesteps/s 52.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 664.75 | 664.75 | 664.75 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2421 | 1.2421 | 1.2421 | 0.0 | 0.19 Output | 0.044808 | 0.044808 | 0.044808 | 0.0 | 0.01 Modify | 2.041 | 2.041 | 2.041 | 0.0 | 0.31 Other | | 0.615 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68618e+06 ave 1.68618e+06 max 1.68618e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1686184 Ave neighs/atom = 421.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.854791545727, Press = -1.22825296054859 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 333.2708 -13962.591 0 -13790.319 1428.9498 47419.481 33000 332.3007 -13967.088 0 -13795.318 1076.8227 47420.687 Loop time of 672.5 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 186.806 hours/ns, 1.487 timesteps/s 52.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 669.17 | 669.17 | 669.17 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70882 | 0.70882 | 0.70882 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.1393 | 2.1393 | 2.1393 | 0.0 | 0.32 Other | | 0.4804 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68714e+06 ave 1.68714e+06 max 1.68714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1687145 Ave neighs/atom = 421.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878503331723, Press = 0.189491517941687 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 332.3007 -13967.088 0 -13795.318 1076.8227 47420.687 34000 335.82702 -13965.027 0 -13791.434 -8.4162568 47464.916 Loop time of 725.126 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 201.424 hours/ns, 1.379 timesteps/s 48.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 720.46 | 720.46 | 720.46 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3453 | 1.3453 | 1.3453 | 0.0 | 0.19 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 2.6762 | 2.6762 | 2.6762 | 0.0 | 0.37 Other | | 0.6454 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68679e+06 ave 1.68679e+06 max 1.68679e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1686791 Ave neighs/atom = 421.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875945533581, Press = 0.926878379854054 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 335.82702 -13965.027 0 -13791.434 -8.4162568 47464.916 35000 327.53812 -13966.968 0 -13797.659 -1715.4703 47517.434 Loop time of 753.122 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 209.201 hours/ns, 1.328 timesteps/s 46.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 748.71 | 748.71 | 748.71 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0661 | 1.0661 | 1.0661 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.789 | 2.789 | 2.789 | 0.0 | 0.37 Other | | 0.5539 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68561e+06 ave 1.68561e+06 max 1.68561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685609 Ave neighs/atom = 421.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827199149854, Press = 0.543292317113398 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 327.53812 -13966.968 0 -13797.659 -1715.4703 47517.434 36000 328.86691 -13960.545 0 -13790.55 -3211.6757 47584.068 Loop time of 755.374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 209.826 hours/ns, 1.324 timesteps/s 46.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 751.43 | 751.43 | 751.43 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9373 | 0.9373 | 0.9373 | 0.0 | 0.12 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 2.7378 | 2.7378 | 2.7378 | 0.0 | 0.36 Other | | 0.2739 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68367e+06 ave 1.68367e+06 max 1.68367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1683669 Ave neighs/atom = 420.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.77668098706, Press = -1.403845918559 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 328.86691 -13960.545 0 -13790.55 -3211.6757 47584.068 37000 332.55059 -13964.264 0 -13792.365 -588.80368 47487.994 Loop time of 749.595 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 208.221 hours/ns, 1.334 timesteps/s 47.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 746.39 | 746.39 | 746.39 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88279 | 0.88279 | 0.88279 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.5988 | 1.5988 | 1.5988 | 0.0 | 0.21 Other | | 0.7274 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68171e+06 ave 1.68171e+06 max 1.68171e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1681708 Ave neighs/atom = 420.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.787497655281, Press = -1.77012263078318 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 332.55059 -13964.264 0 -13792.365 -588.80368 47487.994 38000 319.74597 -13963.554 0 -13798.273 492.91843 47445.335 Loop time of 759.743 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 211.040 hours/ns, 1.316 timesteps/s 46.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 755.82 | 755.82 | 755.82 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1328 | 1.1328 | 1.1328 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.2025 | 2.2025 | 2.2025 | 0.0 | 0.29 Other | | 0.5899 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68484e+06 ave 1.68484e+06 max 1.68484e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684844 Ave neighs/atom = 421.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.750921629485, Press = -1.10797850244736 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 319.74597 -13963.554 0 -13798.273 492.91843 47445.335 39000 330.84759 -13962.438 0 -13791.42 962.62728 47436.819 Loop time of 944.341 on 1 procs for 1000 steps with 4000 atoms Performance: 0.091 ns/day, 262.317 hours/ns, 1.059 timesteps/s 37.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 939.66 | 939.66 | 939.66 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3074 | 1.3074 | 1.3074 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 2.6014 | 2.6014 | 2.6014 | 0.0 | 0.28 Other | | 0.7689 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68624e+06 ave 1.68624e+06 max 1.68624e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1686243 Ave neighs/atom = 421.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.719113075283, Press = -0.245049106770135 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 330.84759 -13962.438 0 -13791.42 962.62728 47436.819 40000 336.76106 -13965.799 0 -13791.724 769.86631 47437.076 Loop time of 930.311 on 1 procs for 1000 steps with 4000 atoms Performance: 0.093 ns/day, 258.420 hours/ns, 1.075 timesteps/s 38.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 924.12 | 924.12 | 924.12 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8115 | 1.8115 | 1.8115 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.2474 | 3.2474 | 3.2474 | 0.0 | 0.35 Other | | 1.128 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68603e+06 ave 1.68603e+06 max 1.68603e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1686030 Ave neighs/atom = 421.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.687358276604, Press = 1.27822979494225 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 336.76106 -13965.799 0 -13791.724 769.86631 47437.076 41000 332.35631 -13965.677 0 -13793.879 -1309.0426 47508.784 Loop time of 901.659 on 1 procs for 1000 steps with 4000 atoms Performance: 0.096 ns/day, 250.461 hours/ns, 1.109 timesteps/s 39.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 896.05 | 896.05 | 896.05 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.341 | 1.341 | 1.341 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.6193 | 3.6193 | 3.6193 | 0.0 | 0.40 Other | | 0.6442 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68569e+06 ave 1.68569e+06 max 1.68569e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685688 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.728504685101, Press = 1.63094313888604 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 332.35631 -13965.677 0 -13793.879 -1309.0426 47508.784 42000 331.26965 -13962.872 0 -13791.635 -1807.2909 47532.033 Loop time of 895.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.097 ns/day, 248.658 hours/ns, 1.117 timesteps/s 39.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 890.13 | 890.13 | 890.13 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5922 | 1.5922 | 1.5922 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.763 | 2.763 | 2.763 | 0.0 | 0.31 Other | | 0.6887 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68437e+06 ave 1.68437e+06 max 1.68437e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684372 Ave neighs/atom = 421.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.76384009911, Press = -0.147827700369001 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 331.26965 -13962.872 0 -13791.635 -1807.2909 47532.033 43000 330.82632 -13968.976 0 -13797.968 -1177.5394 47495.85 Loop time of 884.762 on 1 procs for 1000 steps with 4000 atoms Performance: 0.098 ns/day, 245.767 hours/ns, 1.130 timesteps/s 40.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 879.75 | 879.75 | 879.75 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.241 | 1.241 | 1.241 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 3.0113 | 3.0113 | 3.0113 | 0.0 | 0.34 Other | | 0.7614 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.684e+06 ave 1.684e+06 max 1.684e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684001 Ave neighs/atom = 421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766232087182, Press = -1.33163941875564 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 330.82632 -13968.976 0 -13797.968 -1177.5394 47495.85 44000 327.08125 -13961.045 0 -13791.973 256.66404 47460.983 Loop time of 865.333 on 1 procs for 1000 steps with 4000 atoms Performance: 0.100 ns/day, 240.370 hours/ns, 1.156 timesteps/s 40.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 860.18 | 860.18 | 860.18 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3204 | 1.3204 | 1.3204 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.9476 | 2.9476 | 2.9476 | 0.0 | 0.34 Other | | 0.886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68436e+06 ave 1.68436e+06 max 1.68436e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684363 Ave neighs/atom = 421.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.728195294858, Press = -1.56543977504215 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 327.08125 -13961.045 0 -13791.973 256.66404 47460.983 45000 338.14074 -13965.082 0 -13790.293 1095.5552 47427.524 Loop time of 852.865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.101 ns/day, 236.907 hours/ns, 1.173 timesteps/s 41.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 848.51 | 848.51 | 848.51 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93317 | 0.93317 | 0.93317 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.9217 | 2.9217 | 2.9217 | 0.0 | 0.34 Other | | 0.4972 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68555e+06 ave 1.68555e+06 max 1.68555e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685547 Ave neighs/atom = 421.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.790844705019, Press = -1.0144667549122 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 338.14074 -13965.082 0 -13790.293 1095.5552 47427.524 46000 335.5184 -13963.525 0 -13790.092 980.36703 47434.686 Loop time of 839.679 on 1 procs for 1000 steps with 4000 atoms Performance: 0.103 ns/day, 233.244 hours/ns, 1.191 timesteps/s 42.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 835.25 | 835.25 | 835.25 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4384 | 1.4384 | 1.4384 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.4847 | 2.4847 | 2.4847 | 0.0 | 0.30 Other | | 0.5095 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68646e+06 ave 1.68646e+06 max 1.68646e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1686458 Ave neighs/atom = 421.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.808601442964, Press = -0.133887721203252 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 335.5184 -13963.525 0 -13790.092 980.36703 47434.686 47000 340.66092 -13965.484 0 -13789.393 52.041873 47464.177 Loop time of 862.303 on 1 procs for 1000 steps with 4000 atoms Performance: 0.100 ns/day, 239.529 hours/ns, 1.160 timesteps/s 41.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 850.34 | 850.34 | 850.34 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6981 | 1.6981 | 1.6981 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 7.0979 | 7.0979 | 7.0979 | 0.0 | 0.82 Other | | 3.17 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68653e+06 ave 1.68653e+06 max 1.68653e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1686528 Ave neighs/atom = 421.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885322203749, Press = -0.0398589776011558 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 340.66092 -13965.484 0 -13789.393 52.041873 47464.177 48000 331.0593 -13960.545 0 -13789.416 -545.33407 47492.417 Loop time of 771.679 on 1 procs for 1000 steps with 4000 atoms Performance: 0.112 ns/day, 214.355 hours/ns, 1.296 timesteps/s 46.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 767.08 | 767.08 | 767.08 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99596 | 0.99596 | 0.99596 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.6979 | 2.6979 | 2.6979 | 0.0 | 0.35 Other | | 0.9005 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68526e+06 ave 1.68526e+06 max 1.68526e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685257 Ave neighs/atom = 421.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876767038004, Press = -0.16199427349788 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 331.0593 -13960.545 0 -13789.416 -545.33407 47492.417 49000 325.28032 -13960.807 0 -13792.665 -1514.1599 47523.415 Loop time of 758.948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 210.819 hours/ns, 1.318 timesteps/s 46.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 752.73 | 752.73 | 752.73 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.281 | 1.281 | 1.281 | 0.0 | 0.17 Output | 0.047928 | 0.047928 | 0.047928 | 0.0 | 0.01 Modify | 4.1702 | 4.1702 | 4.1702 | 0.0 | 0.55 Other | | 0.7182 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68437e+06 ave 1.68437e+06 max 1.68437e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684366 Ave neighs/atom = 421.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850275398333, Press = -1.05862367575044 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 325.28032 -13960.807 0 -13792.665 -1514.1599 47523.415 50000 336.3763 -13964.571 0 -13790.694 -1006.8515 47501.331 Loop time of 705.289 on 1 procs for 1000 steps with 4000 atoms Performance: 0.123 ns/day, 195.914 hours/ns, 1.418 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 | 700.91 | 700.91 | 700.91 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2746 | 1.2746 | 1.2746 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.3262 | 2.3262 | 2.3262 | 0.0 | 0.33 Other | | 0.7746 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68351e+06 ave 1.68351e+06 max 1.68351e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1683514 Ave neighs/atom = 420.878 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.813392639976, Press = -2.00226555697497 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 336.3763 -13964.571 0 -13790.694 -1006.8515 47501.331 51000 332.57064 -13964.728 0 -13792.818 770.22959 47438.63 Loop time of 715.401 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 198.723 hours/ns, 1.398 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 710.97 | 710.97 | 710.97 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2111 | 1.2111 | 1.2111 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.8445 | 2.8445 | 2.8445 | 0.0 | 0.40 Other | | 0.3718 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68415e+06 ave 1.68415e+06 max 1.68415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684150 Ave neighs/atom = 421.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.821582772307, Press = -1.45564491614129 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 332.57064 -13964.728 0 -13792.818 770.22959 47438.63 52000 328.66903 -13964.148 0 -13794.255 1182.2459 47423.458 Loop time of 652.349 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.208 hours/ns, 1.533 timesteps/s 54.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 647.99 | 647.99 | 647.99 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2983 | 1.2983 | 1.2983 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.2839 | 2.2839 | 2.2839 | 0.0 | 0.35 Other | | 0.7807 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68614e+06 ave 1.68614e+06 max 1.68614e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1686138 Ave neighs/atom = 421.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.781916894032, Press = -0.201382285203974 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 328.66903 -13964.148 0 -13794.255 1182.2459 47423.458 53000 340.14506 -13968.826 0 -13793.001 103.08001 47453.874 Loop time of 635.621 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.561 hours/ns, 1.573 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 | 630.04 | 630.04 | 630.04 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69627 | 0.69627 | 0.69627 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 3.799 | 3.799 | 3.799 | 0.0 | 0.60 Other | | 1.085 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68692e+06 ave 1.68692e+06 max 1.68692e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1686924 Ave neighs/atom = 421.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.791214319941, Press = 0.0536789007055377 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 340.14506 -13968.826 0 -13793.001 103.08001 47453.874 54000 339.76493 -13962.899 0 -13787.271 -278.77453 47482.007 Loop time of 610.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 169.536 hours/ns, 1.638 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 | 605.49 | 605.49 | 605.49 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2377 | 1.2377 | 1.2377 | 0.0 | 0.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 3.1918 | 3.1918 | 3.1918 | 0.0 | 0.52 Other | | 0.4135 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68468e+06 ave 1.68468e+06 max 1.68468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684677 Ave neighs/atom = 421.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.799004430152, Press = -0.190241089297538 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 339.76493 -13962.899 0 -13787.271 -278.77453 47482.007 55000 329.60556 -13964.326 0 -13793.949 -254.30027 47472.422 Loop time of 562.615 on 1 procs for 1000 steps with 4000 atoms Performance: 0.154 ns/day, 156.282 hours/ns, 1.777 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 | 560.06 | 560.06 | 560.06 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69602 | 0.69602 | 0.69602 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 1.5348 | 1.5348 | 1.5348 | 0.0 | 0.27 Other | | 0.3222 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68485e+06 ave 1.68485e+06 max 1.68485e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684846 Ave neighs/atom = 421.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.816370467249, Press = -0.358768546707869 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 329.60556 -13964.326 0 -13793.949 -254.30027 47472.422 56000 338.88478 -13962.721 0 -13787.548 -229.7731 47479.769 Loop time of 519.975 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.437 hours/ns, 1.923 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 | 516.85 | 516.85 | 516.85 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0559 | 1.0559 | 1.0559 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.7282 | 1.7282 | 1.7282 | 0.0 | 0.33 Other | | 0.3451 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68545e+06 ave 1.68545e+06 max 1.68545e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685453 Ave neighs/atom = 421.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870969733218, Press = -0.706510908222106 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 338.88478 -13962.721 0 -13787.548 -229.7731 47479.769 57000 337.94101 -13967.026 0 -13792.34 199.98093 47454.426 Loop time of 655.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.951 hours/ns, 1.527 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 | 651.14 | 651.14 | 651.14 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0855 | 1.0855 | 1.0855 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.3097 | 2.3097 | 2.3097 | 0.0 | 0.35 Other | | 0.4895 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68541e+06 ave 1.68541e+06 max 1.68541e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685408 Ave neighs/atom = 421.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886358636885, Press = -1.00692499508528 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 337.94101 -13967.026 0 -13792.34 199.98093 47454.426 58000 331.55933 -13963.207 0 -13791.82 1872.3812 47403.215 Loop time of 599.064 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.407 hours/ns, 1.669 timesteps/s 58.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 595.26 | 595.26 | 595.26 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2015 | 1.2015 | 1.2015 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 2.1824 | 2.1824 | 2.1824 | 0.0 | 0.36 Other | | 0.4199 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68545e+06 ave 1.68545e+06 max 1.68545e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685449 Ave neighs/atom = 421.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.854098131283, Press = -0.671666003965808 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 331.55933 -13963.207 0 -13791.82 1872.3812 47403.215 59000 330.6675 -13964.803 0 -13793.877 1907.1583 47396.94 Loop time of 570.979 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 158.605 hours/ns, 1.751 timesteps/s 62.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 568.13 | 568.13 | 568.13 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86671 | 0.86671 | 0.86671 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.3595 | 1.3595 | 1.3595 | 0.0 | 0.24 Other | | 0.619 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68652e+06 ave 1.68652e+06 max 1.68652e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1686516 Ave neighs/atom = 421.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.863367626165, Press = 0.224408231521043 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 330.6675 -13964.803 0 -13793.877 1907.1583 47396.94 60000 335.5285 -13959.863 0 -13786.424 429.03424 47461.176 Loop time of 574.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 159.521 hours/ns, 1.741 timesteps/s 61.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 570.86 | 570.86 | 570.86 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95478 | 0.95478 | 0.95478 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.8977 | 1.8977 | 1.8977 | 0.0 | 0.33 Other | | 0.5634 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68716e+06 ave 1.68716e+06 max 1.68716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1687156 Ave neighs/atom = 421.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897667445745, Press = 0.455802289497838 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 335.5285 -13959.863 0 -13786.424 429.03424 47461.176 61000 330.0613 -13963.516 0 -13792.904 -400.4703 47480.578 Loop time of 571.571 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 158.770 hours/ns, 1.750 timesteps/s 61.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 568.63 | 568.63 | 568.63 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89097 | 0.89097 | 0.89097 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 1.5892 | 1.5892 | 1.5892 | 0.0 | 0.28 Other | | 0.4567 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68574e+06 ave 1.68574e+06 max 1.68574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685741 Ave neighs/atom = 421.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915796029339, Press = -0.221351618640131 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 330.0613 -13963.516 0 -13792.904 -400.4703 47480.578 62000 330.48709 -13964.73 0 -13793.897 -186.13984 47470.754 Loop time of 561.027 on 1 procs for 1000 steps with 4000 atoms Performance: 0.154 ns/day, 155.841 hours/ns, 1.782 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 557.6 | 557.6 | 557.6 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.022 | 1.022 | 1.022 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.1952 | 2.1952 | 2.1952 | 0.0 | 0.39 Other | | 0.2132 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68482e+06 ave 1.68482e+06 max 1.68482e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684823 Ave neighs/atom = 421.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91931987022, Press = -0.427073736875522 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 330.48709 -13964.73 0 -13793.897 -186.13984 47470.754 63000 334.70277 -13963.05 0 -13790.038 -101.41507 47472.132 Loop time of 497.239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.174 ns/day, 138.122 hours/ns, 2.011 timesteps/s 71.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 494.96 | 494.96 | 494.96 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68451 | 0.68451 | 0.68451 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.1702 | 1.1702 | 1.1702 | 0.0 | 0.24 Other | | 0.4241 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68482e+06 ave 1.68482e+06 max 1.68482e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684820 Ave neighs/atom = 421.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915177755205, Press = -0.639251886084742 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 334.70277 -13963.05 0 -13790.038 -101.41507 47472.132 64000 337.57047 -13968.242 0 -13793.748 261.45258 47450.067 Loop time of 498.492 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 138.470 hours/ns, 2.006 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 | 495.76 | 495.76 | 495.76 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0827 | 1.0827 | 1.0827 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.3354 | 1.3354 | 1.3354 | 0.0 | 0.27 Other | | 0.3116 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68486e+06 ave 1.68486e+06 max 1.68486e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684858 Ave neighs/atom = 421.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936339165747, Press = -0.659010008907065 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 337.57047 -13968.242 0 -13793.748 261.45258 47450.067 65000 337.65494 -13960.891 0 -13786.354 1116.6159 47437.402 Loop time of 657.033 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 182.509 hours/ns, 1.522 timesteps/s 53.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 653.58 | 653.58 | 653.58 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97339 | 0.97339 | 0.97339 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.0533 | 2.0533 | 2.0533 | 0.0 | 0.31 Other | | 0.4241 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68596e+06 ave 1.68596e+06 max 1.68596e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685957 Ave neighs/atom = 421.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.953406131444, Press = -0.467202962857405 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 337.65494 -13960.891 0 -13786.354 1116.6159 47437.402 66000 336.31417 -13966.141 0 -13792.296 847.28968 47433.61 Loop time of 794.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.109 ns/day, 220.763 hours/ns, 1.258 timesteps/s 44.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 790.59 | 790.59 | 790.59 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2517 | 1.2517 | 1.2517 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.4823 | 2.4823 | 2.4823 | 0.0 | 0.31 Other | | 0.4266 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68619e+06 ave 1.68619e+06 max 1.68619e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1686190 Ave neighs/atom = 421.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.979711147597, Press = 0.241623075799577 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 336.31417 -13966.141 0 -13792.296 847.28968 47433.61 67000 336.29073 -13965.933 0 -13792.101 -605.13534 47484.171 Loop time of 833.577 on 1 procs for 1000 steps with 4000 atoms Performance: 0.104 ns/day, 231.549 hours/ns, 1.200 timesteps/s 42.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 829.24 | 829.24 | 829.24 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1303 | 1.1303 | 1.1303 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.4125 | 2.4125 | 2.4125 | 0.0 | 0.29 Other | | 0.7933 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68591e+06 ave 1.68591e+06 max 1.68591e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685913 Ave neighs/atom = 421.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.97399874911, Press = 0.448521519392297 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 336.29073 -13965.933 0 -13792.101 -605.13534 47484.171 68000 338.28105 -13968.305 0 -13793.443 -2315.1697 47539.846 Loop time of 872.333 on 1 procs for 1000 steps with 4000 atoms Performance: 0.099 ns/day, 242.315 hours/ns, 1.146 timesteps/s 40.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 867.64 | 867.64 | 867.64 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5968 | 1.5968 | 1.5968 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.6571 | 2.6571 | 2.6571 | 0.0 | 0.30 Other | | 0.4392 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68443e+06 ave 1.68443e+06 max 1.68443e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684428 Ave neighs/atom = 421.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.99721956737, Press = -0.260549101237092 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 338.28105 -13968.305 0 -13793.443 -2315.1697 47539.846 69000 331.81936 -13960.347 0 -13788.826 -1355.3298 47522.142 Loop time of 1011.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.085 ns/day, 280.985 hours/ns, 0.989 timesteps/s 34.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1007 | 1007 | 1007 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3276 | 1.3276 | 1.3276 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.3538 | 2.3538 | 2.3538 | 0.0 | 0.23 Other | | 0.8183 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68352e+06 ave 1.68352e+06 max 1.68352e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1683519 Ave neighs/atom = 420.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.987313232529, Press = -1.01616005048864 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 331.81936 -13960.347 0 -13788.826 -1355.3298 47522.142 70000 332.93648 -13964.623 0 -13792.525 166.58254 47460.447 Loop time of 1078.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.080 ns/day, 299.671 hours/ns, 0.927 timesteps/s 32.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1073.5 | 1073.5 | 1073.5 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4837 | 1.4837 | 1.4837 | 0.0 | 0.14 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.1197 | 3.1197 | 3.1197 | 0.0 | 0.29 Other | | 0.6911 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68419e+06 ave 1.68419e+06 max 1.68419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684192 Ave neighs/atom = 421.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.971364954263, Press = -0.86859811904735 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 332.93648 -13964.623 0 -13792.525 166.58254 47460.447 71000 336.49282 -13967.652 0 -13793.715 620.11642 47437.876 Loop time of 1062.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.081 ns/day, 295.056 hours/ns, 0.941 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1057.5 | 1057.5 | 1057.5 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4011 | 1.4011 | 1.4011 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.4282 | 2.4282 | 2.4282 | 0.0 | 0.23 Other | | 0.8375 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.6856e+06 ave 1.6856e+06 max 1.6856e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685601 Ave neighs/atom = 421.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.955799247982, Press = -0.445162508433339 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 336.49282 -13967.652 0 -13793.715 620.11642 47437.876 72000 333.05509 -13962.06 0 -13789.9 591.59169 47449.363 Loop time of 1051.5 on 1 procs for 1000 steps with 4000 atoms Performance: 0.082 ns/day, 292.083 hours/ns, 0.951 timesteps/s 33.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1045.7 | 1045.7 | 1045.7 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.78 | 1.78 | 1.78 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.1811 | 3.1811 | 3.1811 | 0.0 | 0.30 Other | | 0.801 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68594e+06 ave 1.68594e+06 max 1.68594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685945 Ave neighs/atom = 421.486 Neighbor list builds = 0 Dangerous builds = 0 47465.29078036 ALL DONE Total wall time: 17:08:12