LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.89754 2.89754 2.89754 Created orthogonal box = (0 0 0) to (28.9754 28.9754 28.9754) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.12262 ghost atom cutoff = 8.12262 binsize = 4.06131, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -7283.9872 0 -7208.2399 3325.8226 24326.977 1000 291.8559 -7207.7788 0 -7132.3658 -2781.4095 24568.909 Loop time of 198.835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.435 ns/day, 55.232 hours/ns, 5.029 timesteps/s 19.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.56 | 194.56 | 194.56 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0021 | 1.0021 | 1.0021 | 0.0 | 0.50 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 2.6178 | 2.6178 | 2.6178 | 0.0 | 1.32 Other | | 0.6538 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214515 ave 214515 max 214515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214515 Ave neighs/atom = 107.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 291.8559 -7207.7788 0 -7132.3658 -2781.4095 24568.909 2000 299.28257 -7207.133 0 -7129.801 1002.2352 24523.047 Loop time of 202.637 on 1 procs for 1000 steps with 2000 atoms Performance: 0.426 ns/day, 56.288 hours/ns, 4.935 timesteps/s 19.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198 | 198 | 198 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3481 | 1.3481 | 1.3481 | 0.0 | 0.67 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.9527 | 2.9527 | 2.9527 | 0.0 | 1.46 Other | | 0.336 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218128 ave 218128 max 218128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218128 Ave neighs/atom = 109.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 299.28257 -7207.133 0 -7129.801 1002.2352 24523.047 3000 286.57886 -7208.1453 0 -7134.0959 -1298.021 24549.064 Loop time of 206.379 on 1 procs for 1000 steps with 2000 atoms Performance: 0.419 ns/day, 57.327 hours/ns, 4.845 timesteps/s 19.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.54 | 203.54 | 203.54 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25318 | 0.25318 | 0.25318 | 0.0 | 0.12 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 2.0421 | 2.0421 | 2.0421 | 0.0 | 0.99 Other | | 0.5398 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218191 ave 218191 max 218191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218191 Ave neighs/atom = 109.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 286.57886 -7208.1453 0 -7134.0959 -1298.021 24549.064 4000 298.51174 -7206.0552 0 -7128.9224 1019.127 24524.582 Loop time of 202.41 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.225 hours/ns, 4.940 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199 | 199 | 199 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34753 | 0.34753 | 0.34753 | 0.0 | 0.17 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.4549 | 2.4549 | 2.4549 | 0.0 | 1.21 Other | | 0.6126 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218195 ave 218195 max 218195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218195 Ave neighs/atom = 109.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 298.51174 -7206.0552 0 -7128.9224 1019.127 24524.582 5000 294.56156 -7209.2178 0 -7133.1057 -1342.6889 24548.3 Loop time of 202.47 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.242 hours/ns, 4.939 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.42 | 197.42 | 197.42 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2427 | 1.2427 | 1.2427 | 0.0 | 0.61 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.9185 | 2.9185 | 2.9185 | 0.0 | 1.44 Other | | 0.8904 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218201 ave 218201 max 218201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218201 Ave neighs/atom = 109.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 290.082694912957, Press = -556.508888182243 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 294.56156 -7209.2178 0 -7133.1057 -1342.6889 24548.3 6000 344.44756 -7198.0605 0 -7109.0584 2908.1161 24523.901 Loop time of 204.518 on 1 procs for 1000 steps with 2000 atoms Performance: 0.422 ns/day, 56.810 hours/ns, 4.890 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.81 | 200.81 | 200.81 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77974 | 0.77974 | 0.77974 | 0.0 | 0.38 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 2.7954 | 2.7954 | 2.7954 | 0.0 | 1.37 Other | | 0.1286 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218286 ave 218286 max 218286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218286 Ave neighs/atom = 109.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.017145776987, Press = -90.2465669727451 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 344.44756 -7198.0605 0 -7109.0584 2908.1161 24523.901 7000 320.60891 -7200.5963 0 -7117.7538 3469.6979 24506.873 Loop time of 201.92 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.089 hours/ns, 4.952 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.46 | 197.46 | 197.46 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76183 | 0.76183 | 0.76183 | 0.0 | 0.38 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.9944 | 2.9944 | 2.9944 | 0.0 | 1.48 Other | | 0.7025 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218335 ave 218335 max 218335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218335 Ave neighs/atom = 109.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.737034481829, Press = 4.18430915157837 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 320.60891 -7200.5963 0 -7117.7538 3469.6979 24506.873 8000 334.41177 -7196.2341 0 -7109.8251 472.19198 24558.04 Loop time of 207.422 on 1 procs for 1000 steps with 2000 atoms Performance: 0.417 ns/day, 57.617 hours/ns, 4.821 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.16 | 203.16 | 203.16 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78432 | 0.78432 | 0.78432 | 0.0 | 0.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 2.973 | 2.973 | 2.973 | 0.0 | 1.43 Other | | 0.5032 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218456 ave 218456 max 218456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218456 Ave neighs/atom = 109.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.331739653296, Press = -25.3759395252927 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 309.77664 -7201.4033 0 -7121.3598 2146.1245 24521.34 9000 319.46199 -7199.1758 0 -7116.6297 435.60168 24550.005 Loop time of 206.078 on 1 procs for 1000 steps with 2000 atoms Performance: 0.419 ns/day, 57.244 hours/ns, 4.853 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.89 | 200.89 | 200.89 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7173 | 0.7173 | 0.7173 | 0.0 | 0.35 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.4863 | 3.4863 | 3.4863 | 0.0 | 1.69 Other | | 0.9824 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218206 ave 218206 max 218206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218206 Ave neighs/atom = 109.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.294722560904, Press = 5.83089585848285 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 319.46199 -7199.1758 0 -7116.6297 435.60168 24550.005 10000 313.72015 -7204.2069 0 -7123.1445 -1048.8108 24557.468 Loop time of 205.025 on 1 procs for 1000 steps with 2000 atoms Performance: 0.421 ns/day, 56.952 hours/ns, 4.877 timesteps/s 19.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.41 | 200.41 | 200.41 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2597 | 1.2597 | 1.2597 | 0.0 | 0.61 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.6042 | 2.6042 | 2.6042 | 0.0 | 1.27 Other | | 0.7543 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218290 ave 218290 max 218290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218290 Ave neighs/atom = 109.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.632908021541, Press = -5.79637437334894 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 313.72015 -7204.2069 0 -7123.1445 -1048.8108 24557.468 11000 313.61194 -7200.2582 0 -7119.2237 793.9576 24542.261 Loop time of 202.833 on 1 procs for 1000 steps with 2000 atoms Performance: 0.426 ns/day, 56.343 hours/ns, 4.930 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.12 | 198.12 | 198.12 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.056 | 1.056 | 1.056 | 0.0 | 0.52 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 2.7705 | 2.7705 | 2.7705 | 0.0 | 1.37 Other | | 0.8859 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218138 ave 218138 max 218138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218138 Ave neighs/atom = 109.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.008290675896, Press = -6.38919835475845 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 313.61194 -7200.2582 0 -7119.2237 793.9576 24542.261 12000 305.66809 -7201.2274 0 -7122.2455 553.6642 24542.092 Loop time of 203.956 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.654 hours/ns, 4.903 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.31 | 200.31 | 200.31 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0629 | 1.0629 | 1.0629 | 0.0 | 0.52 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.9118 | 1.9118 | 1.9118 | 0.0 | 0.94 Other | | 0.6734 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218358 ave 218358 max 218358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218358 Ave neighs/atom = 109.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.457997070431, Press = 2.4239614287474 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 305.66809 -7201.2274 0 -7122.2455 553.6642 24542.092 13000 315.42483 -7201.1306 0 -7119.6277 -2866.7121 24588.163 Loop time of 206.393 on 1 procs for 1000 steps with 2000 atoms Performance: 0.419 ns/day, 57.331 hours/ns, 4.845 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.04 | 203.04 | 203.04 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.62493 | 0.62493 | 0.62493 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 2.3425 | 2.3425 | 2.3425 | 0.0 | 1.13 Other | | 0.3846 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218369 ave 218369 max 218369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218369 Ave neighs/atom = 109.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.55147859028, Press = -7.34582369624277 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 315.42483 -7201.1306 0 -7119.6277 -2866.7121 24588.163 14000 310.33597 -7203.0344 0 -7122.8463 2235.5363 24516.832 Loop time of 194.914 on 1 procs for 1000 steps with 2000 atoms Performance: 0.443 ns/day, 54.143 hours/ns, 5.130 timesteps/s 20.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.9 | 190.9 | 190.9 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.889 | 0.889 | 0.889 | 0.0 | 0.46 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.8739 | 2.8739 | 2.8739 | 0.0 | 1.47 Other | | 0.2465 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218001 ave 218001 max 218001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218001 Ave neighs/atom = 109.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.517774780535, Press = -7.39451321105669 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 310.33597 -7203.0344 0 -7122.8463 2235.5363 24516.832 15000 310.60773 -7201.6845 0 -7121.4263 639.3495 24540.047 Loop time of 192.84 on 1 procs for 1000 steps with 2000 atoms Performance: 0.448 ns/day, 53.567 hours/ns, 5.186 timesteps/s 21.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.15 | 188.15 | 188.15 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4188 | 0.4188 | 0.4188 | 0.0 | 0.22 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.8061 | 3.8061 | 3.8061 | 0.0 | 1.97 Other | | 0.4628 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218257 ave 218257 max 218257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218257 Ave neighs/atom = 109.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.654450188086, Press = 2.45623624836474 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 310.60773 -7201.6845 0 -7121.4263 639.3495 24540.047 16000 323.58821 -7202.8662 0 -7119.2539 -1449.4261 24566.997 Loop time of 200.659 on 1 procs for 1000 steps with 2000 atoms Performance: 0.431 ns/day, 55.739 hours/ns, 4.984 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.28 | 196.28 | 196.28 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77483 | 0.77483 | 0.77483 | 0.0 | 0.39 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.8769 | 2.8769 | 2.8769 | 0.0 | 1.43 Other | | 0.7227 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218123 ave 218123 max 218123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218123 Ave neighs/atom = 109.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.699580491455, Press = -4.28244703700817 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 323.58821 -7202.8662 0 -7119.2539 -1449.4261 24566.997 17000 302.82486 -7201.471 0 -7123.2238 1881.0975 24524.038 Loop time of 201.418 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.950 hours/ns, 4.965 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.45 | 197.45 | 197.45 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5477 | 0.5477 | 0.5477 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.5993 | 2.5993 | 2.5993 | 0.0 | 1.29 Other | | 0.821 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218171 ave 218171 max 218171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218171 Ave neighs/atom = 109.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.827042544277, Press = -4.08779886039968 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 302.82486 -7201.471 0 -7123.2238 1881.0975 24524.038 18000 313.68897 -7202.6451 0 -7121.5907 166.37637 24544.987 Loop time of 201.261 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.906 hours/ns, 4.969 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.42 | 197.42 | 197.42 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59632 | 0.59632 | 0.59632 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.9109 | 2.9109 | 2.9109 | 0.0 | 1.45 Other | | 0.3363 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218329 ave 218329 max 218329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218329 Ave neighs/atom = 109.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.773491707816, Press = 5.86166237560871 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 313.68897 -7202.6451 0 -7121.5907 166.37637 24544.987 19000 312.2581 -7202.376 0 -7121.6914 -3195.112 24589.69 Loop time of 199.14 on 1 procs for 1000 steps with 2000 atoms Performance: 0.434 ns/day, 55.317 hours/ns, 5.022 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.87 | 194.87 | 194.87 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55524 | 0.55524 | 0.55524 | 0.0 | 0.28 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.244 | 3.244 | 3.244 | 0.0 | 1.63 Other | | 0.4743 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218295 ave 218295 max 218295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218295 Ave neighs/atom = 109.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.436336571801, Press = -5.44659045645529 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 312.2581 -7202.376 0 -7121.6914 -3195.112 24589.69 20000 311.09228 -7201.4244 0 -7121.0409 2148.1049 24522.21 Loop time of 199.083 on 1 procs for 1000 steps with 2000 atoms Performance: 0.434 ns/day, 55.301 hours/ns, 5.023 timesteps/s 20.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.19 | 195.19 | 195.19 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50712 | 0.50712 | 0.50712 | 0.0 | 0.25 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.8507 | 2.8507 | 2.8507 | 0.0 | 1.43 Other | | 0.5397 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218006 ave 218006 max 218006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218006 Ave neighs/atom = 109.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.467396127744, Press = -2.15188900753755 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 311.09228 -7201.4244 0 -7121.0409 2148.1049 24522.21 21000 321.19564 -7201.3425 0 -7118.3484 -1104.1285 24565.679 Loop time of 192.895 on 1 procs for 1000 steps with 2000 atoms Performance: 0.448 ns/day, 53.582 hours/ns, 5.184 timesteps/s 20.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.32 | 189.32 | 189.32 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82352 | 0.82352 | 0.82352 | 0.0 | 0.43 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.5083 | 2.5083 | 2.5083 | 0.0 | 1.30 Other | | 0.2463 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218218 ave 218218 max 218218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218218 Ave neighs/atom = 109.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.458853521351, Press = 1.04446487713369 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 321.19564 -7201.3425 0 -7118.3484 -1104.1285 24565.679 22000 314.23857 -7202.9459 0 -7121.7494 -444.84226 24552.615 Loop time of 199.995 on 1 procs for 1000 steps with 2000 atoms Performance: 0.432 ns/day, 55.554 hours/ns, 5.000 timesteps/s 20.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.47 | 195.47 | 195.47 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88464 | 0.88464 | 0.88464 | 0.0 | 0.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.9615 | 2.9615 | 2.9615 | 0.0 | 1.48 Other | | 0.6781 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218128 ave 218128 max 218128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218128 Ave neighs/atom = 109.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.576455779234, Press = -4.26742581743148 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 314.23857 -7202.9459 0 -7121.7494 -444.84226 24552.615 23000 319.83506 -7199.3202 0 -7116.6777 2053.5916 24529.238 Loop time of 198.306 on 1 procs for 1000 steps with 2000 atoms Performance: 0.436 ns/day, 55.085 hours/ns, 5.043 timesteps/s 20.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.48 | 195.48 | 195.48 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20904 | 0.20904 | 0.20904 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.3749 | 2.3749 | 2.3749 | 0.0 | 1.20 Other | | 0.2462 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218012 ave 218012 max 218012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218012 Ave neighs/atom = 109.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.680746170056, Press = 0.9863204015975 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 319.83506 -7199.3202 0 -7116.6777 2053.5916 24529.238 24000 314.80579 -7201.4954 0 -7120.1524 -6004.5394 24628.425 Loop time of 197.545 on 1 procs for 1000 steps with 2000 atoms Performance: 0.437 ns/day, 54.874 hours/ns, 5.062 timesteps/s 20.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.09 | 193.09 | 193.09 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91386 | 0.91386 | 0.91386 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.022 | 3.022 | 3.022 | 0.0 | 1.53 Other | | 0.5239 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218380 ave 218380 max 218380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218380 Ave neighs/atom = 109.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.652143784968, Press = 2.08514115788789 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 314.80579 -7201.4954 0 -7120.1524 -6004.5394 24628.425 25000 306.86526 -7202.8252 0 -7123.534 631.98464 24538.054 Loop time of 194.725 on 1 procs for 1000 steps with 2000 atoms Performance: 0.444 ns/day, 54.090 hours/ns, 5.135 timesteps/s 20.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.3 | 191.3 | 191.3 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82439 | 0.82439 | 0.82439 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.1577 | 2.1577 | 2.1577 | 0.0 | 1.11 Other | | 0.4426 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217736 ave 217736 max 217736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217736 Ave neighs/atom = 108.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.628031416395, Press = -4.58577615520667 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 306.86526 -7202.8252 0 -7123.534 631.98464 24538.054 26000 321.89489 -7205.3622 0 -7122.1875 1034.5914 24528.985 Loop time of 196.926 on 1 procs for 1000 steps with 2000 atoms Performance: 0.439 ns/day, 54.702 hours/ns, 5.078 timesteps/s 20.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.59 | 192.59 | 192.59 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5109 | 0.5109 | 0.5109 | 0.0 | 0.26 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.2619 | 3.2619 | 3.2619 | 0.0 | 1.66 Other | | 0.5639 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218269 ave 218269 max 218269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218269 Ave neighs/atom = 109.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.627347107865, Press = 1.39282476025962 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 321.89489 -7205.3622 0 -7122.1875 1034.5914 24528.985 27000 303.81457 -7202.9927 0 -7124.4898 -1118.6827 24560.306 Loop time of 198.581 on 1 procs for 1000 steps with 2000 atoms Performance: 0.435 ns/day, 55.161 hours/ns, 5.036 timesteps/s 20.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.7 | 194.7 | 194.7 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2788 | 0.2788 | 0.2788 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.0047 | 3.0047 | 3.0047 | 0.0 | 1.51 Other | | 0.5927 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218177 ave 218177 max 218177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218177 Ave neighs/atom = 109.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.664398321515, Press = -0.46277062176205 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 303.81457 -7202.9927 0 -7124.4898 -1118.6827 24560.306 28000 318.31198 -7202.1144 0 -7119.8654 789.74087 24538.929 Loop time of 198.605 on 1 procs for 1000 steps with 2000 atoms Performance: 0.435 ns/day, 55.168 hours/ns, 5.035 timesteps/s 20.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.01 | 195.01 | 195.01 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45451 | 0.45451 | 0.45451 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.6063 | 2.6063 | 2.6063 | 0.0 | 1.31 Other | | 0.5363 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217923 ave 217923 max 217923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217923 Ave neighs/atom = 108.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.529252334581, Press = -1.71660189599309 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 318.31198 -7202.1144 0 -7119.8654 789.74087 24538.929 29000 301.7676 -7203.1807 0 -7125.2066 515.32102 24537.443 Loop time of 195.539 on 1 procs for 1000 steps with 2000 atoms Performance: 0.442 ns/day, 54.316 hours/ns, 5.114 timesteps/s 20.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.79 | 191.79 | 191.79 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0959 | 1.0959 | 1.0959 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.7016 | 1.7016 | 1.7016 | 0.0 | 0.87 Other | | 0.9507 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218133 ave 218133 max 218133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218133 Ave neighs/atom = 109.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.406347100281, Press = 3.52559451288081 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 301.7676 -7203.1807 0 -7125.2066 515.32102 24537.443 30000 320.35376 -7203.7435 0 -7120.967 -3713.6792 24594.689 Loop time of 188.053 on 1 procs for 1000 steps with 2000 atoms Performance: 0.459 ns/day, 52.237 hours/ns, 5.318 timesteps/s 21.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.58 | 184.58 | 184.58 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25807 | 0.25807 | 0.25807 | 0.0 | 0.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.6566 | 2.6566 | 2.6566 | 0.0 | 1.41 Other | | 0.5554 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218045 ave 218045 max 218045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218045 Ave neighs/atom = 109.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.369199795447, Press = -2.92519287428996 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 320.35376 -7203.7435 0 -7120.967 -3713.6792 24594.689 31000 322.87898 -7198.1337 0 -7114.7047 2154.5106 24530.591 Loop time of 181.356 on 1 procs for 1000 steps with 2000 atoms Performance: 0.476 ns/day, 50.377 hours/ns, 5.514 timesteps/s 22.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.01 | 178.01 | 178.01 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6695 | 0.6695 | 0.6695 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.32 | 2.32 | 2.32 | 0.0 | 1.28 Other | | 0.3603 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217909 ave 217909 max 217909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217909 Ave neighs/atom = 108.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.381250092582, Press = -1.43370868098183 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 322.87898 -7198.1337 0 -7114.7047 2154.5106 24530.591 32000 302.57149 -7203.4764 0 -7125.2947 275.64895 24541.673 Loop time of 191.479 on 1 procs for 1000 steps with 2000 atoms Performance: 0.451 ns/day, 53.189 hours/ns, 5.222 timesteps/s 20.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.75 | 187.75 | 187.75 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40884 | 0.40884 | 0.40884 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.6062 | 2.6062 | 2.6062 | 0.0 | 1.36 Other | | 0.7141 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218400 ave 218400 max 218400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218400 Ave neighs/atom = 109.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.44402928086, Press = 1.39837682735054 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 302.57149 -7203.4764 0 -7125.2947 275.64895 24541.673 33000 320.91522 -7202.6359 0 -7119.7143 -1047.4038 24562.273 Loop time of 187.291 on 1 procs for 1000 steps with 2000 atoms Performance: 0.461 ns/day, 52.025 hours/ns, 5.339 timesteps/s 21.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.91 | 182.91 | 182.91 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0792 | 1.0792 | 1.0792 | 0.0 | 0.58 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 2.7611 | 2.7611 | 2.7611 | 0.0 | 1.47 Other | | 0.5432 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218133 ave 218133 max 218133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218133 Ave neighs/atom = 109.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.405375898173, Press = -1.02430079163689 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 320.91522 -7202.6359 0 -7119.7143 -1047.4038 24562.273 34000 305.78537 -7204.3295 0 -7125.3173 -88.002467 24543.235 Loop time of 189.738 on 1 procs for 1000 steps with 2000 atoms Performance: 0.455 ns/day, 52.705 hours/ns, 5.270 timesteps/s 21.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.75 | 185.75 | 185.75 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48606 | 0.48606 | 0.48606 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.9498 | 2.9498 | 2.9498 | 0.0 | 1.55 Other | | 0.5554 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218120 ave 218120 max 218120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218120 Ave neighs/atom = 109.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.295869235569, Press = -0.388913021831417 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 305.78537 -7204.3295 0 -7125.3173 -88.002467 24543.235 35000 313.63681 -7202.3916 0 -7121.3506 633.59598 24539.33 Loop time of 174.744 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.540 hours/ns, 5.723 timesteps/s 23.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.21 | 171.21 | 171.21 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6648 | 0.6648 | 0.6648 | 0.0 | 0.38 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.4914 | 2.4914 | 2.4914 | 0.0 | 1.43 Other | | 0.3775 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218310 ave 218310 max 218310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218310 Ave neighs/atom = 109.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.291407547624, Press = -0.708764075075874 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 313.63681 -7202.3916 0 -7121.3506 633.59598 24539.33 36000 311.93602 -7200.8242 0 -7120.2228 -789.28658 24560.999 Loop time of 184.333 on 1 procs for 1000 steps with 2000 atoms Performance: 0.469 ns/day, 51.204 hours/ns, 5.425 timesteps/s 21.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.29 | 180.29 | 180.29 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.729 | 0.729 | 0.729 | 0.0 | 0.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.991 | 2.991 | 2.991 0.0 | 0.82 Other | | 0.5865 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218029 ave 218029 max 218029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218029 Ave neighs/atom = 109.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.296954958161, Press = 0.218221134294886 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 279.37609 -7213.8101 0 -7141.6219 -646.24105 24527.315 37000 272.90221 -7213.5165 0 -7143.001 569.3612 24511.696 Loop time of 178.127 on 1 procs for 1000 steps with 2000 atoms Performance: 0.485 ns/day, 49.480 hours/ns, 5.614 timesteps/s 22.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.41 | 174.41 | 174.41 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41232 | 0.41232 | 0.41232 | 0.0 | 0.23 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.0563 | 3.0563 | 3.0563 | 0.0 | 1.72 Other | | 0.2451 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217939 ave 217939 max 217939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217939 Ave neighs/atom = 108.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.333909533536, Press = 1.69184285803485 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 272.90221 -7213.5165 0 -7143.001 569.3612 24511.696 38000 275.2347 -7212.1077 0 -7140.9895 2577.8751 24488.057 Loop time of 177.155 on 1 procs for 1000 steps with 2000 atoms Performance: 0.488 ns/day, 49.210 hours/ns, 5.645 timesteps/s 22.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.53 | 173.53 | 173.53 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94958 | 0.94958 | 0.94958 | 0.0 | 0.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.1375 | 2.1375 | 2.1375 | 0.0 | 1.21 Other | | 0.5415 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218098 ave 218098 max 218098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218098 Ave neighs/atom = 109.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.399176841226, Press = 0.305085190834283 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 275.2347 -7212.1077 0 -7140.9895 2577.8751 24488.057 39000 268.64142 -7214.5969 0 -7145.1824 1919.2024 24490.557 Loop time of 176.463 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 49.017 hours/ns, 5.667 timesteps/s 22.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.84 | 173.84 | 173.84 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92565 | 0.92565 | 0.92565 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.4096 | 1.4096 | 1.4096 | 0.0 | 0.80 Other | | 0.2907 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218378 ave 218378 max 218378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218378 Ave neighs/atom = 109.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.364175046016, Press = -1.47305687688229 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 268.64142 -7214.5969 0 -7145.1824 1919.2024 24490.557 40000 268.51312 -7212.0861 0 -7142.7047 -872.95966 24531.369 Loop time of 172.794 on 1 procs for 1000 steps with 2000 atoms Performance: 0.500 ns/day, 47.998 hours/ns, 5.787 timesteps/s 23.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.45 | 168.45 | 168.45 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53015 | 0.53015 | 0.53015 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.5256 | 3.5256 | 3.5256 | 0.0 | 2.04 Other | | 0.2859 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218013 ave 218013 max 218013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218013 Ave neighs/atom = 109.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.352482075306, Press = -1.16723581922564 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 268.51312 -7212.0861 0 -7142.7047 -872.95966 24531.369 41000 273.86883 -7212.6094 0 -7141.8442 -751.59016 24530.121 Loop time of 172.438 on 1 procs for 1000 steps with 2000 atoms Performance: 0.501 ns/day, 47.899 hours/ns, 5.799 timesteps/s 23.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.58 | 168.58 | 168.58 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.019 | 1.019 | 1.019 | 0.0 | 0.59 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.1808 | 2.1808 | 2.1808 | 0.0 | 1.26 Other | | 0.653 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217807 ave 217807 max 217807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217807 Ave neighs/atom = 108.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.357424152421, Press = -0.161021089394045 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 273.86883 -7212.6094 0 -7141.8442 -751.59016 24530.121 42000 270.79631 -7212.9006 0 -7142.9292 -325.2374 24523.395 Loop time of 175.712 on 1 procs for 1000 steps with 2000 atoms Performance: 0.492 ns/day, 48.809 hours/ns, 5.691 timesteps/s 22.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.97 | 171.97 | 171.97 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86375 | 0.86375 | 0.86375 | 0.0 | 0.49 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 2.4536 | 2.4536 | 2.4536 | 0.0 | 1.40 Other | | 0.42 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218042 ave 218042 max 218042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218042 Ave neighs/atom = 109.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.380970586318, Press = 0.255988750960922 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 270.79631 -7212.9006 0 -7142.9292 -325.2374 24523.395 43000 274.61172 -7212.5579 0 -7141.6007 158.63308 24517.956 Loop time of 172.641 on 1 procs for 1000 steps with 2000 atoms Performance: 0.500 ns/day, 47.956 hours/ns, 5.792 timesteps/s 23.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.66 | 169.66 | 169.66 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88822 | 0.88822 | 0.88822 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.7141 | 1.7141 | 1.7141 | 0.0 | 0.99 Other | | 0.3753 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217962 ave 217962 max 217962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217962 Ave neighs/atom = 108.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.402205053753, Press = -0.0861806911226896 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 274.61172 -7212.5579 0 -7141.6007 158.63308 24517.956 44000 262.41218 -7213.9297 0 -7146.1248 419.37283 24510.484 Loop time of 171.259 on 1 procs for 1000 steps with 2000 atoms Performance: 0.504 ns/day, 47.572 hours/ns, 5.839 timesteps/s 23.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.64 | 167.64 | 167.64 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86756 | 0.86756 | 0.86756 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.3463 | 2.3463 | 2.3463 | 0.0 | 1.37 Other | | 0.4053 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217973 ave 217973 max 217973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217973 Ave neighs/atom = 108.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.34373643073, Press = -0.717623846454958 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 262.41218 -7213.9297 0 -7146.1248 419.37283 24510.484 45000 276.68891 -7212.4711 0 -7140.9772 -975.42814 24533.861 Loop time of 175.97 on 1 procs for 1000 steps with 2000 atoms Performance: 0.491 ns/day, 48.880 hours/ns, 5.683 timesteps/s 22.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.78 | 172.78 | 172.78 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45545 | 0.45545 | 0.45545 | 0.0 | 0.26 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.5333 | 2.5333 | 2.5333 | 0.0 | 1.44 Other | | 0.2003 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217996 ave 217996 max 217996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217996 Ave neighs/atom = 108.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.331906437687, Press = -0.759219881978369 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 276.68891 -7212.4711 0 -7140.9772 -975.42814 24533.861 46000 271.17026 -7212.5698 0 -7142.5018 -1794.0901 24543.382 Loop time of 170.067 on 1 procs for 1000 steps with 2000 atoms Performance: 0.508 ns/day, 47.241 hours/ns, 5.880 timesteps/s 23.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.26 | 167.26 | 167.26 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9302 | 0.9302 | 0.9302 | 0.0 | 0.55 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.6079 | 1.6079 | 1.6079 | 0.0 | 0.95 Other | | 0.2717 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217940 ave 217940 max 217940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217940 Ave neighs/atom = 108.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.322148048446, Press = 0.363072512272328 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 271.17026 -7212.5698 0 -7142.5018 -1794.0901 24543.382 47000 262.30623 -7210.6055 0 -7142.828 1075.0804 24509.099 Loop time of 170.154 on 1 procs for 1000 steps with 2000 atoms Performance: 0.508 ns/day, 47.265 hours/ns, 5.877 timesteps/s 23.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.74 | 165.74 | 165.74 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5931 | 1.5931 | 1.5931 | 0.0 | 0.94 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.9684 | 1.9684 | 1.9684 | 0.0 | 1.16 Other | | 0.8545 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217845 ave 217845 max 217845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217845 Ave neighs/atom = 108.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.389617518855, Press = 1.61434368811688 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 262.30623 -7210.6055 0 -7142.828 1075.0804 24509.099 48000 279.33847 -7209.9985 0 -7137.82 2826.7786 24490.42 Loop time of 178.671 on 1 procs for 1000 steps with 2000 atoms Performance: 0.484 ns/day, 49.631 hours/ns, 5.597 timesteps/s 22.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.4 | 175.4 | 175.4 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41278 | 0.41278 | 0.41278 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 2.3051 | 2.3051 | 2.3051 | 0.0 | 1.29 Other | | 0.5502 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218126 ave 218126 max 218126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218126 Ave neighs/atom = 109.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.437912622119, Press = 0.112940713201797 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 279.33847 -7209.9985 0 -7137.82 2826.7786 24490.42 49000 268.39903 -7212.8499 0 -7143.498 347.50542 24514.331 Loop time of 175.832 on 1 procs for 1000 steps with 2000 atoms Performance: 0.491 ns/day, 48.842 hours/ns, 5.687 timesteps/s 22.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.25 | 172.25 | 172.25 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50144 | 0.50144 | 0.50144 | 0.0 | 0.29 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.7659 | 2.7659 | 2.7659 | 0.0 | 1.57 Other | | 0.3097 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218180 ave 218180 max 218180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218180 Ave neighs/atom = 109.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.485614773751, Press = -0.666848433830758 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 268.39903 -7212.8499 0 -7143.498 347.50542 24514.331 50000 272.04484 -7211.7487 0 -7141.4547 -492.19012 24528.446 Loop time of 174.358 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.433 hours/ns, 5.735 timesteps/s 23.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.44 | 170.44 | 170.44 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0527 | 1.0527 | 1.0527 | 0.0 | 0.60 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.4235 | 2.4235 | 2.4235 | 0.0 | 1.39 Other | | 0.4403 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218034 ave 218034 max 218034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218034 Ave neighs/atom = 109.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.551794705243, Press = -0.45822779076094 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 272.04484 -7211.7487 0 -7141.4547 -492.19012 24528.446 51000 277.6578 -7211.9697 0 -7140.2255 -445.18378 24527.822 Loop time of 165.417 on 1 procs for 1000 steps with 2000 atoms Performance: 0.522 ns/day, 45.949 hours/ns, 6.045 timesteps/s 24.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.14 | 163.14 | 163.14 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42388 | 0.42388 | 0.42388 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.5509 | 1.5509 | 1.5509 | 0.0 | 0.94 Other | | 0.3054 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218007 ave 218007 max 218007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218007 Ave neighs/atom = 109.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.588418562199, Press = 0.0645033530780121 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 277.6578 -7211.9697 0 -7140.2255 -445.18378 24527.822 52000 272.99891 -7212.7173 0 -7142.1768 592.05318 24512.132 Loop time of 166.477 on 1 procs for 1000 steps with 2000 atoms Performance: 0.519 ns/day, 46.244 hours/ns, 6.007 timesteps/s 24.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.38 | 163.38 | 163.38 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39143 | 0.39143 | 0.39143 | 0.0 | 0.24 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.5814 | 2.5814 | 2.5814 | 0.0 | 1.55 Other | | 0.1265 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217976 ave 217976 max 217976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217976 Ave neighs/atom = 108.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.647093598039, Press = 0.631259554055212 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 272.99891 -7212.7173 0 -7142.1768 592.05318 24512.132 53000 282.06202 -7211.9252 0 -7139.0429 2562.2475 24490.133 Loop time of 165.809 on 1 procs for 1000 steps with 2000 atoms Performance: 0.521 ns/day, 46.058 hours/ns, 6.031 timesteps/s 23.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.42 | 162.42 | 162.42 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87179 | 0.87179 | 0.87179 | 0.0 | 0.53 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.178 | 2.178 | 2.178 | 0.0 | 1.31 Other | | 0.334 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218165 ave 218165 max 218165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218165 Ave neighs/atom = 109.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.663935380909, Press = -0.0634683045159904 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 282.06202 -7211.9252 0 -7139.0429 2562.2475 24490.133 54000 278.50212 -7214.5338 0 -7142.5713 986.99827 24504.599 Loop time of 163.86 on 1 procs for 1000 steps with 2000 atoms Performance: 0.527 ns/day, 45.517 hours/ns, 6.103 timesteps/s 24.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.52 | 160.52 | 160.52 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.664 | 0.664 | 0.664 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.0346 | 2.0346 | 2.0346 | 0.0 | 1.24 Other | | 0.6419 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218385 ave 218385 max 218385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218385 Ave neighs/atom = 109.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.694945338818, Press = -1.30971807058367 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 278.50212 -7214.5338 0 -7142.5713 986.99827 24504.599 55000 276.14342 -7211.3252 0 -7139.9723 -1736.9757 24546.618 Loop time of 169.288 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.024 hours/ns, 5.907 timesteps/s 23.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.61 | 165.61 | 165.61 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83463 | 0.83463 | 0.83463 | 0.0 | 0.49 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 2.5181 | 2.5181 | 2.5181 | 0.0 | 1.49 Other | | 0.3216 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218033 ave 218033 max 218033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218033 Ave neighs/atom = 109.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.754339560536, Press = -0.9197029724391 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 276.14342 -7211.3252 0 -7139.9723 -1736.9757 24546.618 56000 276.85087 -7211.7706 0 -7140.2348 -943.13126 24534.608 Loop time of 164.443 on 1 procs for 1000 steps with 2000 atoms Performance: 0.525 ns/day, 45.679 hours/ns, 6.081 timesteps/s 24.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.28 | 161.28 | 161.28 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18335 | 0.18335 | 0.18335 | 0.0 | 0.11 Output | 0.11395 | 0.11395 | 0.11395 | 0.0 | 0.07 Modify | 2.6214 | 2.6214 | 2.6214 | 0.0 | 1.59 Other | | 0.2441 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217970 ave 217970 max 217970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217970 Ave neighs/atom = 108.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.762439431262, Press = 0.112311554292201 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 276.85087 -7211.7706 0 -7140.2348 -943.13126 24534.608 57000 277.7392 -7212.2778 0 -7140.5125 1051.9184 24507.274 Loop time of 166.93 on 1 procs for 1000 steps with 2000 atoms Performance: 0.518 ns/day, 46.369 hours/ns, 5.991 timesteps/s 24.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.02 | 164.02 | 164.02 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7536 | 0.7536 | 0.7536 | 0.0 | 0.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.9994 | 1.9994 | 1.9994 | 0.0 | 1.20 Other | | 0.1548 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217974 ave 217974 max 217974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217974 Ave neighs/atom = 108.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.804393745583, Press = 0.128359629264772 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 277.7392 -7212.2778 0 -7140.5125 1051.9184 24507.274 58000 276.59826 -7211.6134 0 -7140.1429 1408.7482 24503.601 Loop time of 165.778 on 1 procs for 1000 steps with 2000 atoms Performance: 0.521 ns/day, 46.049 hours/ns, 6.032 timesteps/s 23.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.02 | 162.02 | 162.02 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57853 | 0.57853 | 0.57853 | 0.0 | 0.35 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.8404 | 2.8404 | 2.8404 | 0.0 | 1.71 Other | | 0.3337 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217974 ave 217974 max 217974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217974 Ave neighs/atom = 108.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.829551648163, Press = -0.658210131036486 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 276.59826 -7211.6134 0 -7140.1429 1408.7482 24503.601 59000 268.92589 -7212.3529 0 -7142.8648 -578.61152 24527.89 Loop time of 166.477 on 1 procs for 1000 steps with 2000 atoms Performance: 0.519 ns/day, 46.244 hours/ns, 6.007 timesteps/s 23.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.62 | 162.62 | 162.62 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97324 | 0.97324 | 0.97324 | 0.0 | 0.58 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.3552 | 2.3552 | 2.3552 | 0.0 | 1.41 Other | | 0.5327 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218096 ave 218096 max 218096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218096 Ave neighs/atom = 109.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.8457878318, Press = -1.80763971629854 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 268.92589 -7212.3529 0 -7142.8648 -578.61152 24527.89 60000 268.80244 -7211.1016 0 -7141.6454 -3356.4808 24567.361 Loop time of 159.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.542 ns/day, 44.267 hours/ns, 6.275 timesteps/s 24.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.35 | 155.35 | 155.35 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85385 | 0.85385 | 0.85385 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 2.3106 | 2.3106 | 2.3106 | 0.0 | 1.45 Other | | 0.8463 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218008 ave 218008 max 218008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218008 Ave neighs/atom = 109.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.858615535736, Press = -0.769065820195528 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 268.80244 -7211.1016 0 -7141.6454 -3356.4808 24567.361 61000 272.63476 -7210.9192 0 -7140.4728 -1191.4066 24539.416 Loop time of 164.654 on 1 procs for 1000 steps with 2000 atoms Performance: 0.525 ns/day, 45.737 hours/ns, 6.073 timesteps/s 24.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.48 | 161.48 | 161.48 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0243 | 1.0243 | 1.0243 | 0.0 | 0.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.6703 | 1.6703 | 1.6703 | 0.0 | 1.01 Other | | 0.484 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217989 ave 217989 max 217989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217989 Ave neighs/atom = 108.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.826077615779, Press = 0.347235940937975 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 272.63476 -7210.9192 0 -7140.4728 -1191.4066 24539.416 62000 276.26495 -7214.4443 0 -7143.06 606.14313 24509.249 Loop time of 165.536 on 1 procs for 1000 steps with 2000 atoms Performance: 0.522 ns/day, 45.982 hours/ns, 6.041 timesteps/s 24.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.39 | 162.39 | 162.39 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.71664 | 0.71664 | 0.71664 | 0.0 | 0.43 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.2045 | 2.2045 | 2.2045 | 0.0 | 1.33 Other | | 0.2236 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218056 ave 218056 max 218056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218056 Ave neighs/atom = 109.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.865476075353, Press = 0.317979046479517 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 276.26495 -7214.4443 0 -7143.06 606.14313 24509.249 63000 277.58966 -7212.521 0 -7140.7943 1369.6638 24503.799 Loop time of 167.481 on 1 procs for 1000 steps with 2000 atoms Performance: 0.516 ns/day, 46.523 hours/ns, 5.971 timesteps/s 24.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.73 | 164.73 | 164.73 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73431 | 0.73431 | 0.73431 | 0.0 | 0.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.9307 | 1.9307 | 1.9307 | 0.0 | 1.15 Other | | 0.08304 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218100 ave 218100 max 218100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218100 Ave neighs/atom = 109.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.853710871939, Press = -0.506131386133695 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 277.58966 -7212.521 0 -7140.7943 1369.6638 24503.799 64000 270.45639 -7214.8454 0 -7144.9619 35.69159 24514.899 Loop time of 166.24 on 1 procs for 1000 steps with 2000 atoms Performance: 0.520 ns/day, 46.178 hours/ns, 6.015 timesteps/s 24.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.7 | 162.7 | 162.7 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86395 | 0.86395 | 0.86395 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.1835 | 2.1835 | 2.1835 | 0.0 | 1.31 Other | | 0.4929 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218141 ave 218141 max 218141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218141 Ave neighs/atom = 109.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.857916971018, Press = -0.934943142795265 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 270.45639 -7214.8454 0 -7144.9619 35.69159 24514.899 65000 272.69859 -7212.9387 0 -7142.4758 -1898.2729 24543.614 Loop time of 165.59 on 1 procs for 1000 steps with 2000 atoms Performance: 0.522 ns/day, 45.997 hours/ns, 6.039 timesteps/s 24.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.28 | 162.28 | 162.28 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64987 | 0.64987 | 0.64987 | 0.0 | 0.39 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.1449 | 2.1449 | 2.1449 | 0.0 | 1.30 Other | | 0.5134 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218165 ave 218165 max 218165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218165 Ave neighs/atom = 109.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.866474868476, Press = -0.679640236498567 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 272.69859 -7212.9387 0 -7142.4758 -1898.2729 24543.614 66000 274.78261 -7212.4772 0 -7141.4758 -2539.2012 24553.632 Loop time of 168.806 on 1 procs for 1000 steps with 2000 atoms Performance: 0.512 ns/day, 46.890 hours/ns, 5.924 timesteps/s 23.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.99 | 163.99 | 163.99 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77978 | 0.77978 | 0.77978 | 0.0 | 0.46 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 3.9328 | 3.9328 | 3.9328 | 0.0 | 2.33 Other | | 0.1064 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217900 ave 217900 max 217900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217900 Ave neighs/atom = 108.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.889858476377, Press = 0.959268643365088 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 274.78261 -7212.4772 0 -7141.4758 -2539.2012 24553.632 67000 279.20767 -7213.3054 0 -7141.1606 937.39224 24507.285 Loop time of 163.869 on 1 procs for 1000 steps with 2000 atoms Performance: 0.527 ns/day, 45.519 hours/ns, 6.102 timesteps/s 24.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.9 | 159.9 | 159.9 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74926 | 0.74926 | 0.74926 | 0.0 | 0.46 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.8051 | 2.8051 | 2.8051 | 0.0 | 1.71 Other | | 0.4195 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217882 ave 217882 max 217882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217882 Ave neighs/atom = 108.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.937368393836, Press = 0.879107957359146 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 279.20767 -7213.3054 0 -7141.1606 937.39224 24507.285 68000 279.04065 -7213.7374 0 -7141.6358 2397.7733 24487.436 Loop time of 167.77 on 1 procs for 1000 steps with 2000 atoms Performance: 0.515 ns/day, 46.603 hours/ns, 5.961 timesteps/s 23.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.66 | 164.66 | 164.66 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79403 | 0.79403 | 0.79403 | 0.0 | 0.47 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.0018 | 2.0018 | 2.0018 | 0.0 | 1.19 Other | | 0.3136 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218155 ave 218155 max 218155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218155 Ave neighs/atom = 109.078 Neighbor list builds = 0 Dangerous builds = 0 24520.0844491317 ALL DONE Total wall time: 3:29:02