LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.43095 5.43095 5.43095 Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095) 1 by 1 by 1 MPI processor grid Created 8000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.247 | 4.247 | 4.247 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -37040 0 -36695.539 2296.8646 160187.03 1000 345.02251 -36678.866 0 -36322.129 792.11598 160661.38 Loop time of 949.142 on 1 procs for 1000 steps with 8000 atoms Performance: 0.091 ns/day, 263.651 hours/ns, 1.054 timesteps/s 43.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 941.9 | 941.9 | 941.9 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9671 | 1.9671 | 1.9671 | 0.0 | 0.21 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 4.6474 | 4.6474 | 4.6474 | 0.0 | 0.49 Other | | 0.6313 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 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) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 345.02251 -36678.866 0 -36322.129 792.11598 160661.38 2000 312.75457 -36681.708 0 -36358.335 634.95759 160657.13 Loop time of 1148.65 on 1 procs for 1000 steps with 8000 atoms Performance: 0.075 ns/day, 319.069 hours/ns, 0.871 timesteps/s 39.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1141.3 | 1141.3 | 1141.3 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74653 | 0.74653 | 0.74653 | 0.0 | 0.06 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 5.9926 | 5.9926 | 5.9926 | 0.0 | 0.52 Other | | 0.6556 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275348 ave 275348 max 275348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275348 Ave neighs/atom = 34.4185 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) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 312.75457 -36681.708 0 -36358.335 634.95759 160657.13 3000 341.24766 -36696.368 0 -36343.534 561.45492 160689.67 Loop time of 1260.68 on 1 procs for 1000 steps with 8000 atoms Performance: 0.069 ns/day, 350.189 hours/ns, 0.793 timesteps/s 36.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1252.1 | 1252.1 | 1252.1 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91041 | 0.91041 | 0.91041 | 0.0 | 0.07 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 6.6315 | 6.6315 | 6.6315 | 0.0 | 0.53 Other | | 1.032 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275442 ave 275442 max 275442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275442 Ave neighs/atom = 34.4303 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) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 341.24766 -36696.368 0 -36343.534 561.45492 160689.67 4000 332.14487 -36692.611 0 -36349.189 181.86279 160748.32 Loop time of 1250.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.069 ns/day, 347.227 hours/ns, 0.800 timesteps/s 36.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1243 | 1243 | 1243 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60357 | 0.60357 | 0.60357 | 0.0 | 0.05 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 5.4519 | 5.4519 | 5.4519 | 0.0 | 0.44 Other | | 0.9485 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275132 ave 275132 max 275132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275132 Ave neighs/atom = 34.3915 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) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 332.14487 -36692.611 0 -36349.189 181.86279 160748.32 5000 329.27582 -36689.517 0 -36349.062 358.76193 160730.73 Loop time of 1222.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.071 ns/day, 339.562 hours/ns, 0.818 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 | 1215.4 | 1215.4 | 1215.4 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0093 | 1.0093 | 1.0093 | 0.0 | 0.08 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 4.9079 | 4.9079 | 4.9079 | 0.0 | 0.40 Other | | 1.156 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275048 ave 275048 max 275048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275048 Ave neighs/atom = 34.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.210600843122, Press = -302.056618916241 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 329.27582 -36689.517 0 -36349.062 358.76193 160730.73 6000 350.26461 -36703.42 0 -36341.263 557.86202 160720.74 Loop time of 1060.69 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 294.635 hours/ns, 0.943 timesteps/s 43.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1054.8 | 1054.8 | 1054.8 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59914 | 0.59914 | 0.59914 | 0.0 | 0.06 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 4.5923 | 4.5923 | 4.5923 | 0.0 | 0.43 Other | | 0.7106 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274870 ave 274870 max 274870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274870 Ave neighs/atom = 34.3588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.734329582522, Press = -39.2307990821899 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 350.26461 -36703.42 0 -36341.263 557.86202 160720.74 7000 324.78651 -36687.335 0 -36351.521 -88.870006 160775.93 Loop time of 1037.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.083 ns/day, 288.164 hours/ns, 0.964 timesteps/s 43.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1031.3 | 1031.3 | 1031.3 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54512 | 0.54512 | 0.54512 | 0.0 | 0.05 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 4.8217 | 4.8217 | 4.8217 | 0.0 | 0.46 Other | | 0.7292 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274550 ave 274550 max 274550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274550 Ave neighs/atom = 34.3188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.979172981986, Press = -22.4421683181098 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 324.78651 -36687.335 0 -36351.521 -88.870006 160775.93 8000 333.93703 -36687.134 0 -36341.859 -397.17108 160827.31 Loop time of 1027.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.084 ns/day, 285.382 hours/ns, 0.973 timesteps/s 44.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1021.1 | 1021.1 | 1021.1 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73803 | 0.73803 | 0.73803 | 0.0 | 0.07 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 5.0584 | 5.0584 | 5.0584 | 0.0 | 0.49 Other | | 0.4908 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275320 ave 275320 max 275320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275320 Ave neighs/atom = 34.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.976321760403, Press = -11.2227398690314 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 333.93703 -36687.134 0 -36341.859 -397.17108 160827.31 9000 333.86291 -36695.733 0 -36350.535 162.88213 160756.48 Loop time of 1127.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.077 ns/day, 313.078 hours/ns, 0.887 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 | 1120.4 | 1120.4 | 1120.4 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51493 | 0.51493 | 0.51493 | 0.0 | 0.05 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 5.265 | 5.265 | 5.265 | 0.0 | 0.47 Other | | 0.9209 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275254 ave 275254 max 275254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275254 Ave neighs/atom = 34.4068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.019499950913, Press = -5.16734628254118 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 333.86291 -36695.733 0 -36350.535 162.88213 160756.48 10000 340.84677 -36700.072 0 -36347.652 -64.220701 160799.55 Loop time of 1400.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.062 ns/day, 388.979 hours/ns, 0.714 timesteps/s 32.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1390.3 | 1390.3 | 1390.3 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5722 | 0.5722 | 0.5722 | 0.0 | 0.04 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 8.1525 | 8.1525 | 8.1525 | 0.0 | 0.58 Other | | 1.324 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274828 ave 274828 max 274828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274828 Ave neighs/atom = 34.3535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.102443808089, Press = -4.02868901789478 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 340.84677 -36700.072 0 -36347.652 -64.220701 160799.55 11000 326.89622 -36689.067 0 -36351.072 -104.95377 160788.85 Loop time of 1420.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.061 ns/day, 394.552 hours/ns, 0.704 timesteps/s 31.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1410.3 | 1410.3 | 1410.3 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79631 | 0.79631 | 0.79631 | 0.0 | 0.06 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 8.3107 | 8.3107 | 8.3107 | 0.0 | 0.59 Other | | 0.9366 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274800 ave 274800 max 274800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274800 Ave neighs/atom = 34.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92743163943, Press = -4.50718468942839 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 326.89622 -36689.067 0 -36351.072 -104.95377 160788.85 12000 329.83589 -36695.934 0 -36354.9 -108.57493 160770.84 Loop time of 1432.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.060 ns/day, 398.053 hours/ns, 0.698 timesteps/s 31.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1425.3 | 1425.3 | 1425.3 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1742 | 1.1742 | 1.1742 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 5.7063 | 5.7063 | 5.7063 | 0.0 | 0.40 Other | | 0.8359 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274952 ave 274952 max 274952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274952 Ave neighs/atom = 34.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.98725402455, Press = -4.06853457799927 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 329.83589 -36695.934 0 -36354.9 -108.57493 160770.84 13000 324.04938 -36682.014 0 -36346.963 -437.83203 160829.68 Loop time of 1423.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.061 ns/day, 395.446 hours/ns, 0.702 timesteps/s 31.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1413.7 | 1413.7 | 1413.7 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0205 | 1.0205 | 1.0205 | 0.0 | 0.07 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 7.9036 | 7.9036 | 7.9036 | 0.0 | 0.56 Other | | 0.9673 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275098 ave 275098 max 275098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275098 Ave neighs/atom = 34.3873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896029234646, Press = -4.20254109830997 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 324.04938 -36682.014 0 -36346.963 -437.83203 160829.68 14000 332.57673 -36686.383 0 -36342.514 -841.60154 160904.71 Loop time of 1378.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.063 ns/day, 382.906 hours/ns, 0.725 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1369.4 | 1369.4 | 1369.4 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0123 | 1.0123 | 1.0123 | 0.0 | 0.07 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 6.9888 | 6.9888 | 6.9888 | 0.0 | 0.51 Other | | 1.083 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275322 ave 275322 max 275322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275322 Ave neighs/atom = 34.4153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810303257921, Press = -4.99416919899248 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 332.57673 -36686.383 0 -36342.514 -841.60154 160904.71 15000 334.34257 -36692.803 0 -36347.109 -912.19821 160908.47 Loop time of 1588.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.054 ns/day, 441.358 hours/ns, 0.629 timesteps/s 28.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1577.6 | 1577.6 | 1577.6 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.143 | 1.143 | 1.143 | 0.0 | 0.07 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 9.3238 | 9.3238 | 9.3238 | 0.0 | 0.59 Other | | 0.8205 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274806 ave 274806 max 274806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274806 Ave neighs/atom = 34.3507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.967507572312, Press = -2.73826154415416 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 334.34257 -36692.803 0 -36347.109 -912.19821 160908.47 16000 332.20623 -36694.709 0 -36351.224 -173.15898 160808.79 Loop time of 1595.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.054 ns/day, 443.201 hours/ns, 0.627 timesteps/s 28.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1585.7 | 1585.7 | 1585.7 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0488 | 1.0488 | 1.0488 | 0.0 | 0.07 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 7.4488 | 7.4488 | 7.4488 | 0.0 | 0.47 Other | | 1.327 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274794 ave 274794 max 274794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274794 Ave neighs/atom = 34.3492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89335427407, Press = -1.77620984550816 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 332.20623 -36694.709 0 -36351.224 -173.15898 160808.79 17000 334.2404 -36693.226 0 -36347.638 -79.224594 160798.34 Loop time of 1830.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.047 ns/day, 508.559 hours/ns, 0.546 timesteps/s 24.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1816.1 | 1816.1 | 1816.1 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0307 | 1.0307 | 1.0307 | 0.0 | 0.06 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 11.63 | 11.63 | 11.63 | 0.0 | 0.64 Other | | 2.015 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274858 ave 274858 max 274858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274858 Ave neighs/atom = 34.3573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870632206681, Press = -2.26051594524015 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 334.2404 -36693.226 0 -36347.638 -79.224594 160798.34 18000 333.04557 -36686.597 0 -36342.244 -342.33284 160825.88 Loop time of 1851.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.047 ns/day, 514.179 hours/ns, 0.540 timesteps/s 24.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1840.2 | 1840.2 | 1840.2 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3791 | 1.3791 | 1.3791 | 0.0 | 0.07 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 8.49 | 8.49 | 8.49 | 0.0 | 0.46 Other | | 0.9462 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274888 ave 274888 max 274888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274888 Ave neighs/atom = 34.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.831003818259, Press = -2.09599672446636 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 333.04557 -36686.597 0 -36342.244 -342.33284 160825.88 19000 333.65912 -36696.044 0 -36351.057 -436.76354 160842.55 Loop time of 1820.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.047 ns/day, 505.740 hours/ns, 0.549 timesteps/s 24.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1809.5 | 1809.5 | 1809.5 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79737 | 0.79737 | 0.79737 | 0.0 | 0.04 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 9.2819 | 9.2819 | 9.2819 | 0.0 | 0.51 Other | | 1.063 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275044 ave 275044 max 275044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275044 Ave neighs/atom = 34.3805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.825022074941, Press = -1.84115265332982 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 333.65912 -36696.044 0 -36351.057 -436.76354 160842.55 20000 331.13576 -36684.948 0 -36342.57 -1050.017 160930.16 Loop time of 1819.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.047 ns/day, 505.552 hours/ns, 0.549 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 | 1808.2 | 1808.2 | 1808.2 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3295 | 1.3295 | 1.3295 | 0.0 | 0.07 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 8.8351 | 8.8351 | 8.8351 | 0.0 | 0.49 Other | | 1.572 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274788 ave 274788 max 274788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274788 Ave neighs/atom = 34.3485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866939581182, Press = -2.83083288754651 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 331.13576 -36684.948 0 -36342.57 -1050.017 160930.16 21000 338.59498 -36692.291 0 -36342.2 -1029.8199 160938.81 Loop time of 1733.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.050 ns/day, 481.480 hours/ns, 0.577 timesteps/s 25.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1722.2 | 1722.2 | 1722.2 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97227 | 0.97227 | 0.97227 | 0.0 | 0.06 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 8.6365 | 8.6365 | 8.6365 | 0.0 | 0.50 Other | | 1.54 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275034 ave 275034 max 275034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275034 Ave neighs/atom = 34.3792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.894369478988, Press = -1.7983800746322 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 338.59498 -36692.291 0 -36342.2 -1029.8199 160938.81 22000 337.14813 -36695.751 0 -36347.156 -616.5978 160876.36 Loop time of 1680.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.051 ns/day, 466.787 hours/ns, 0.595 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 | 1669.9 | 1669.9 | 1669.9 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4101 | 1.4101 | 1.4101 | 0.0 | 0.08 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 7.5523 | 7.5523 | 7.5523 | 0.0 | 0.45 Other | | 1.528 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274924 ave 274924 max 274924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274924 Ave neighs/atom = 34.3655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.008354096248, Press = -0.90221648527077 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 337.14813 -36695.751 0 -36347.156 -616.5978 160876.36 23000 344.57071 -36703.21 0 -36346.941 -160.70169 160820.52 Loop time of 1654.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.052 ns/day, 459.603 hours/ns, 0.604 timesteps/s 26.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1643.4 | 1643.4 | 1643.4 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3273 | 1.3273 | 1.3273 | 0.0 | 0.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 8.8109 | 8.8109 | 8.8109 | 0.0 | 0.53 Other | | 1.003 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274672 ave 274672 max 274672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274672 Ave neighs/atom = 34.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.001372865935, Press = -0.609770597175373 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 344.57071 -36703.21 0 -36346.941 -160.70169 160820.52 24000 329.8609 -36687.935 0 -36346.875 -0.87077632 160774.66 Loop time of 1595.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.054 ns/day, 443.185 hours/ns, 0.627 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 | 1582 | 1582 | 1582 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0233 | 1.0233 | 1.0233 | 0.0 | 0.06 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 9.7622 | 9.7622 | 9.7622 | 0.0 | 0.61 Other | | 2.695 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274496 ave 274496 max 274496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274496 Ave neighs/atom = 34.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.027753545764, Press = -0.505021997853301 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 329.8609 -36687.935 0 -36346.875 -0.87077632 160774.66 25000 335.74409 -36693.214 0 -36346.071 -109.84286 160793.7 Loop time of 1554.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.056 ns/day, 431.926 hours/ns, 0.643 timesteps/s 27.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1544.5 | 1544.5 | 1544.5 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89509 | 0.89509 | 0.89509 | 0.0 | 0.06 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 7.9415 | 7.9415 | 7.9415 | 0.0 | 0.51 Other | | 1.573 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275246 ave 275246 max 275246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275246 Ave neighs/atom = 34.4057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.053228244485, Press = -0.773557950061208 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 335.74409 -36693.214 0 -36346.071 -109.84286 160793.7 26000 334.7613 -36691.409 0 -36345.281 -251.49333 160815.14 Loop time of 1488.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.058 ns/day, 413.348 hours/ns, 0.672 timesteps/s 28.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1474.3 | 1474.3 | 1474.3 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67262 | 0.67262 | 0.67262 | 0.0 | 0.05 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 7.922 | 7.922 | 7.922 | 0.0 | 0.53 Other | | 5.11 | | | 0.34 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274926 ave 274926 max 274926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274926 Ave neighs/atom = 34.3657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.129257037836, Press = -0.635853792187923 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 334.7613 -36691.409 0 -36345.281 -251.49333 160815.14 27000 330.62951 -36684.705 0 -36342.85 -298.76972 160818.47 Loop time of 1363.11 on 1 procs for 1000 steps with 8000 atoms Perance: 0.062 ns/day, 388.728 hours/ns, 0.715 timesteps/s 29.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1390.1 | 1390.1 | 1390.1 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94287 | 0.94287 | 0.94287 | 0.0 | 0.07 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 7.0963 | 7.0963 | 7.0963 | 0.0 | 0.51 Other | | 1.246 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274600 ave 274600 max 274600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274600 Ave neighs/atom = 34.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.162961229486, Press = -1.12309807965443 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 313.97561 -36711.977 0 -36387.341 -870.50788 160876.01 28000 314.9338 -36712.145 0 -36386.518 -1172.5183 160918.99 Loop time of 1294.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.067 ns/day, 359.564 hours/ns, 0.773 timesteps/s 31.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1285.3 | 1285.3 | 1285.3 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86648 | 0.86648 | 0.86648 | 0.0 | 0.07 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 7.3007 | 7.3007 | 7.3007 | 0.0 | 0.56 Other | | 0.9878 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274616 ave 274616 max 274616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274616 Ave neighs/atom = 34.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.171235380691, Press = -2.29242603166338 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 314.9338 -36712.145 0 -36386.518 -1172.5183 160918.99 29000 315.18397 -36720.174 0 -36394.289 112.52136 160727.62 Loop time of 1184.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.073 ns/day, 329.068 hours/ns, 0.844 timesteps/s 35.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1177.3 | 1177.3 | 1177.3 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94965 | 0.94965 | 0.94965 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 5.4896 | 5.4896 | 5.4896 | 0.0 | 0.46 Other | | 0.8823 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274476 ave 274476 max 274476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274476 Ave neighs/atom = 34.3095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.114040799811, Press = -2.18849794134712 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 315.18397 -36720.174 0 -36394.289 112.52136 160727.62 30000 307.22789 -36706.296 0 -36388.637 227.57281 160699.46 Loop time of 1085.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 301.584 hours/ns, 0.921 timesteps/s 38.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1078.3 | 1078.3 | 1078.3 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58855 | 0.58855 | 0.58855 | 0.0 | 0.05 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 5.4131 | 5.4131 | 5.4131 | 0.0 | 0.50 Other | | 1.395 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274434 ave 274434 max 274434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274434 Ave neighs/atom = 34.3043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.08349477647, Press = -1.59775313702926 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 307.22789 -36706.296 0 -36388.637 227.57281 160699.46 31000 319.71432 -36716.382 0 -36385.813 615.59806 160658.86 Loop time of 1083.71 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 301.031 hours/ns, 0.923 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 | 1076.7 | 1076.7 | 1076.7 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76109 | 0.76109 | 0.76109 | 0.0 | 0.07 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 5.1378 | 5.1378 | 5.1378 | 0.0 | 0.47 Other | | 1.074 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274900 ave 274900 max 274900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274900 Ave neighs/atom = 34.3625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.051449266393, Press = -0.729995042830235 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 319.71432 -36716.382 0 -36385.813 615.59806 160658.86 32000 312.11743 -36714.245 0 -36391.531 164.41416 160718 Loop time of 1067.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 296.521 hours/ns, 0.937 timesteps/s 38.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1059.9 | 1059.9 | 1059.9 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6334 | 0.6334 | 0.6334 | 0.0 | 0.06 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 5.965 | 5.965 | 5.965 | 0.0 | 0.56 Other | | 1.009 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274740 ave 274740 max 274740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274740 Ave neighs/atom = 34.3425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.04663067588, Press = -0.592444159851813 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 312.11743 -36714.245 0 -36391.531 164.41416 160718 33000 311.13713 -36707.35 0 -36385.649 -1119.322 160903.25 Loop time of 1022.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.085 ns/day, 283.895 hours/ns, 0.978 timesteps/s 40.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1014.9 | 1014.9 | 1014.9 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0206 | 1.0206 | 1.0206 | 0.0 | 0.10 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 5.352 | 5.352 | 5.352 | 0.0 | 0.52 Other | | 0.7386 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274542 ave 274542 max 274542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274542 Ave neighs/atom = 34.3177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.033366886921, Press = -0.305311635318687 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 311.13713 -36707.35 0 -36385.649 -1119.322 160903.25 34000 316.83739 -36717.195 0 -36389.6 -1006.1123 160897.24 Loop time of 1036.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.083 ns/day, 287.863 hours/ns, 0.965 timesteps/s 39.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1029.8 | 1029.8 | 1029.8 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66548 | 0.66548 | 0.66548 | 0.0 | 0.06 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 5.3121 | 5.3121 | 5.3121 | 0.0 | 0.51 Other | | 0.5159 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274726 ave 274726 max 274726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274726 Ave neighs/atom = 34.3407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.017822336786, Press = -1.35561603706234 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 316.83739 -36717.195 0 -36389.6 -1006.1123 160897.24 35000 313.51173 -36709.782 0 -36385.626 -93.470929 160756.93 Loop time of 1023.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.084 ns/day, 284.401 hours/ns, 0.977 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 | 1016.3 | 1016.3 | 1016.3 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99521 | 0.99521 | 0.99521 | 0.0 | 0.10 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 5.2036 | 5.2036 | 5.2036 | 0.0 | 0.51 Other | | 1.319 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274442 ave 274442 max 274442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274442 Ave neighs/atom = 34.3053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.019252448116, Press = -1.42473252572659 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 313.51173 -36709.782 0 -36385.626 -93.470929 160756.93 36000 312.82023 -36717.021 0 -36393.58 170.42015 160710.78 Loop time of 904.008 on 1 procs for 1000 steps with 8000 atoms Performance: 0.096 ns/day, 251.113 hours/ns, 1.106 timesteps/s 45.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 898.85 | 898.85 | 898.85 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29192 | 0.29192 | 0.29192 | 0.0 | 0.03 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 4.4234 | 4.4234 | 4.4234 | 0.0 | 0.49 Other | | 0.4393 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274652 ave 274652 max 274652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274652 Ave neighs/atom = 34.3315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.980236985131, Press = -1.34242564179194 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 312.82023 -36717.021 0 -36393.58 170.42015 160710.78 37000 316.48139 -36716.186 0 -36388.959 521.17408 160675.22 Loop time of 843.265 on 1 procs for 1000 steps with 8000 atoms Performance: 0.102 ns/day, 234.240 hours/ns, 1.186 timesteps/s 48.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 837.69 | 837.69 | 837.69 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63779 | 0.63779 | 0.63779 | 0.0 | 0.08 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 4.2719 | 4.2719 | 4.2719 | 0.0 | 0.51 Other | | 0.6665 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274648 ave 274648 max 274648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274648 Ave neighs/atom = 34.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.966739607178, Press = -0.972865002856502 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 316.48139 -36716.186 0 -36388.959 521.17408 160675.22 38000 313.68891 -36709.386 0 -36385.046 334.07103 160696.06 Loop time of 749.735 on 1 procs for 1000 steps with 8000 atoms Performance: 0.115 ns/day, 208.260 hours/ns, 1.334 timesteps/s 54.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 744.54 | 744.54 | 744.54 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54458 | 0.54458 | 0.54458 | 0.0 | 0.07 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 4.0582 | 4.0582 | 4.0582 | 0.0 | 0.54 Other | | 0.5933 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274474 ave 274474 max 274474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274474 Ave neighs/atom = 34.3092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.963874121057, Press = -0.274990021715774 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 313.68891 -36709.386 0 -36385.046 334.07103 160696.06 39000 307.4552 -36713.971 0 -36396.077 -656.0414 160832.29 Loop time of 770.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.112 ns/day, 214.047 hours/ns, 1.298 timesteps/s 53.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 764.84 | 764.84 | 764.84 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39129 | 0.39129 | 0.39129 | 0.0 | 0.05 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 4.5541 | 4.5541 | 4.5541 | 0.0 | 0.59 Other | | 0.7887 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274736 ave 274736 max 274736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274736 Ave neighs/atom = 34.342 Neighbor list builds = 0 Dangerous builds = 0 160742.421537805 ALL DONE Total wall time: 13:53:35