LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.09007 4.09007 4.09007 Created orthogonal box = (0 0 0) to (40.9007 40.9007 40.9007) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 11 11 11 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -11399.988 0 -11238.117 2526.9388 68421.402 1000 317.77358 -11235.094 0 -11070.833 -436.02481 69799.95 Loop time of 11.9518 on 1 procs for 1000 steps with 4000 atoms Performance: 7.229 ns/day, 3.320 hours/ns, 83.670 timesteps/s 60.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.599 | 11.599 | 11.599 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04261 | 0.04261 | 0.04261 | 0.0 | 0.36 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.25756 | 0.25756 | 0.25756 | 0.0 | 2.16 Other | | 0.05233 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 324920 ave 324920 max 324920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324920 Ave neighs/atom = 81.23 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) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 317.77358 -11235.094 0 -11070.833 -436.02481 69799.95 2000 308.35917 -11244.974 0 -11085.579 62.425839 69691.842 Loop time of 13.0681 on 1 procs for 1000 steps with 4000 atoms Performance: 6.612 ns/day, 3.630 hours/ns, 76.522 timesteps/s 66.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.886 | 12.886 | 12.886 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026187 | 0.026187 | 0.026187 | 0.0 | 0.20 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13942 | 0.13942 | 0.13942 | 0.0 | 1.07 Other | | 0.01674 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326002 ave 326002 max 326002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326002 Ave neighs/atom = 81.5005 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) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 308.35917 -11244.974 0 -11085.579 62.425839 69691.842 3000 319.57062 -11241.554 0 -11076.364 669.12333 69689.7 Loop time of 12.6515 on 1 procs for 1000 steps with 4000 atoms Performance: 6.829 ns/day, 3.514 hours/ns, 79.042 timesteps/s 65.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.368 | 12.368 | 12.368 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025072 | 0.025072 | 0.025072 | 0.0 | 0.20 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.24235 | 0.24235 | 0.24235 | 0.0 | 1.92 Other | | 0.01655 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326527 ave 326527 max 326527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326527 Ave neighs/atom = 81.6317 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) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 319.57062 -11241.554 0 -11076.364 669.12333 69689.7 4000 313.02685 -11243.201 0 -11081.394 -155.29004 69722.938 Loop time of 11.8556 on 1 procs for 1000 steps with 4000 atoms Performance: 7.288 ns/day, 3.293 hours/ns, 84.348 timesteps/s 70.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.601 | 11.601 | 11.601 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025205 | 0.025205 | 0.025205 | 0.0 | 0.21 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.2133 | 0.2133 | 0.2133 | 0.0 | 1.80 Other | | 0.01658 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326251 ave 326251 max 326251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326251 Ave neighs/atom = 81.5627 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) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 313.02685 -11243.201 0 -11081.394 -155.29004 69722.938 5000 311.64135 -11245.244 0 -11084.153 437.15213 69669.238 Loop time of 11.3996 on 1 procs for 1000 steps with 4000 atoms Performance: 7.579 ns/day, 3.167 hours/ns, 87.722 timesteps/s 70.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.137 | 11.137 | 11.137 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024733 | 0.024733 | 0.024733 | 0.0 | 0.22 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19471 | 0.19471 | 0.19471 | 0.0 | 1.71 Other | | 0.04338 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326543 ave 326543 max 326543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326543 Ave neighs/atom = 81.6358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 309.536650344386, Press = -510.6804762327 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 311.64135 -11245.244 0 -11084.153 437.15213 69669.238 6000 318..50437 -11272.106 0 -11141.067 835.41369 69407.677 Loop time of 14.0378 on 1 procs for 1000 steps with 4000 atoms Performance: 6.155 ns/day, 3.899 hours/ns, 71.236 timesteps/s 57.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.78 | 13.78 | 13.78 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041463 | 0.041463 | 0.041463 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19981 | 0.19981 | 0.19981 | 0.0 | 1.42 Other | | 0.01639 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327275 ave 327275 max 327275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327275 Ave neighs/atom = 81.8187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.043803201587, Press = -1.39304696891895 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 253.50437 -11272.106 0 -11141.067 835.41369 69407.677 7000 256.34429 -11274.928 0 -11142.421 1001.1362 69375.046 Loop time of 14.728 on 1 procs for 1000 steps with 4000 atoms Performance: 5.866 ns/day, 4.091 hours/ns, 67.898 timesteps/s 61.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.434 | 14.434 | 14.434 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048626 | 0.048626 | 0.048626 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22717 | 0.22717 | 0.22717 | 0.0 | 1.54 Other | | 0.01774 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327336 ave 327336 max 327336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327336 Ave neighs/atom = 81.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.977745000933, Press = 13.7885455071448 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 256.34429 -11274.928 0 -11142.421 1001.1362 69375.046 8000 251.86643 -11271.169 0 -11140.977 -905.53357 69521.813 Loop time of 11.3429 on 1 procs for 1000 steps with 4000 atoms Performance: 7.617 ns/day, 3.151 hours/ns, 88.161 timesteps/s 73.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.082 | 11.082 | 11.082 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025961 | 0.025961 | 0.025961 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20647 | 0.20647 | 0.20647 | 0.0 | 1.82 Other | | 0.02886 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327295 ave 327295 max 327295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327295 Ave neighs/atom = 81.8238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.203376759739, Press = 1.85825172993437 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 251.86643 -11271.169 0 -11140.977 -905.53357 69521.813 9000 253.38544 -11272.43 0 -11141.452 976.61711 69393.306 Loop time of 11.6999 on 1 procs for 1000 steps with 4000 atoms Performance: 7.385 ns/day, 3.250 hours/ns, 85.471 timesteps/s 71.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.433 | 11.433 | 11.433 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0707 | 0.0707 | 0.0707 | 0.0 | 0.60 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17944 | 0.17944 | 0.17944 | 0.0 | 1.53 Other | | 0.01695 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327035 ave 327035 max 327035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327035 Ave neighs/atom = 81.7588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.213547307658, Press = 1.63706053668838 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 253.38544 -11272.43 0 -11141.452 976.61711 69393.306 10000 252.63851 -11273.013 0 -11142.421 -96.563349 69456.851 Loop time of 11.8581 on 1 procs for 1000 steps with 4000 atoms Performance: 7.286 ns/day, 3.294 hours/ns, 84.331 timesteps/s 68.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.635 | 11.635 | 11.635 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025056 | 0.025056 | 0.025056 | 0.0 | 0.21 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14943 | 0.14943 | 0.14943 | 0.0 | 1.26 Other | | 0.04855 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327189 ave 327189 max 327189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327189 Ave neighs/atom = 81.7973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.04690459321, Press = 3.73081313377081 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 252.63851 -11273.013 0 -11142.421 -96.563349 69456.851 11000 253.35088 -11270.212 0 -11139.252 -656.34884 69515.01 Loop time of 11.8076 on 1 procs for 1000 steps with 4000 atoms Performance: 7.317 ns/day, 3.280 hours/ns, 84.691 timesteps/s 66.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.578 | 11.578 | 11.578 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024274 | 0.024274 | 0.024274 | 0.0 | 0.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17378 | 0.17378 | 0.17378 | 0.0 | 1.47 Other | | 0.03164 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327095 ave 327095 max 327095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327095 Ave neighs/atom = 81.7738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.083513314583, Press = -0.376626101935019 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 253.35088 -11270.212 0 -11139.252 -656.34884 69515.01 12000 252.41293 -11272.559 0 -11142.084 325.96154 69433.279 Loop time of 11.4102 on 1 procs for 1000 steps with 4000 atoms Performance: 7.572 ns/day, 3.170 hours/ns, 87.641 timesteps/s 70.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.195 | 11.195 | 11.195 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040887 | 0.040887 | 0.040887 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15769 | 0.15769 | 0.15769 | 0.0 | 1.38 Other | | 0.01617 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327147 ave 327147 max 327147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327147 Ave neighs/atom = 81.7867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.203099221445, Press = -3.29241101940379 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 252.41293 -11272.559 0 -11142.084 325.96154 69433.279 13000 253.25805 -11272.42 0 -11141.508 1516.1364 69363.913 Loop time of 10.954 on 1 procs for 1000 steps with 4000 atoms Performance: 7.888 ns/day, 3.043 hours/ns, 91.291 timesteps/s 74.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.705 | 10.705 | 10.705 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037646 | 0.037646 | 0.037646 | 0.0 | 0.34 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.17846 | 0.17846 | 0.17846 | 0.0 | 1.63 Other | | 0.03271 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327147 ave 327147 max 327147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327147 Ave neighs/atom = 81.7867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.182939435583, Press = 2.68257218034498 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 253.25805 -11272.42 0 -11141.508 1516.1364 69363.913 14000 254.13653 -11272.182 0 -11140.816 -1237.1482 69537.692 Loop time of 11.9923 on 1 procs for 1000 steps with 4000 atoms Performance: 7.205 ns/day, 3.331 hours/ns, 83.387 timesteps/s 71.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.754 | 11.754 | 11.754 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026364 | 0.026364 | 0.026364 | 0.0 | 0.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19473 | 0.19473 | 0.19473 | 0.0 | 1.62 Other | | 0.01698 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327267 ave 327267 max 327267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327267 Ave neighs/atom = 81.8167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.245456103745, Press = 3.09412933480966 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 254.13653 -11272.182 0 -11140.816 -1237.1482 69537.692 15000 254.90146 -11273.654 0 -11141.892 279.82252 69431.009 Loop time of 11.1724 on 1 procs for 1000 steps with 4000 atoms Performance: 7.733 ns/day, 3.103 hours/ns, 89.506 timesteps/s 75.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.918 | 10.918 | 10.918 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054292 | 0.054292 | 0.054292 | 0.0 | 0.49 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17121 | 0.17121 | 0.17121 | 0.0 | 1.53 Other | | 0.029 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327142 ave 327142 max 327142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327142 Ave neighs/atom = 81.7855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.128887191373, Press = -1.42043206467338 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 254.90146 -11273.654 0 -11141.892 279.82252 69431.009 16000 250.24419 -11272.854 0 -11143.5 284.11357 69430.743 Loop time of 10.68 on 1 procs for 1000 steps with 4000 atoms Performance: 8.090 ns/day, 2.967 hours/ns, 93.633 timesteps/s 78.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.469 | 10.469 | 10.469 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037176 | 0.037176 | 0.037176 | 0.0 | 0.35 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15256 | 0.15256 | 0.15256 | 0.0 | 1.43 Other | | 0.0211 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327197 ave 327197 max 327197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327197 Ave neighs/atom = 81.7993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.058737951543, Press = 1.83959588962291 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 250.24419 -11272.854 0 -11143.5 284.11357 69430.743 17000 256.46603 -11272.951 0 -11140.381 -251.61338 69466.562 Loop time of 10.081 on 1 procs for 1000 steps with 4000 atoms Performance: 8.571 ns/day, 2.800 hours/ns, 99.196 timesteps/s 81.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8994 | 9.8994 | 9.8994 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025399 | 0.025399 | 0.025399 | 0.0 | 0.25 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13969 | 0.13969 | 0.13969 | 0.0 | 1.39 Other | | 0.01648 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327071 ave 327071 max 327071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327071 Ave neighs/atom = 81.7678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.017532570395, Press = 1.46548777642854 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 256.46603 -11272.951 0 -11140.381 -251.61338 69466.562 18000 251.31238 -11273.761 0 -11143.854 -1098.9154 69513.662 Loop time of 9.72297 on 1 procs for 1000 steps with 4000 atoms Performance: 8.886 ns/day, 2.701 hours/ns, 102.849 timesteps/s 83.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5088 | 9.5088 | 9.5088 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03674 | 0.03674 | 0.03674 | 0.0 | 0.38 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16106 | 0.16106 | 0.16106 | 0.0 | 1.66 Other | | 0.01635 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327184 ave 327184 max 327184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327184 Ave neighs/atom = 81.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.017707588317, Press = 0.957813958430644 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 251.31238 -11273.761 0 -11143.854 -1098.9154 69513.662 19000 256.09314 -11270.92 0 -11138.542 -308.03652 69486.458 Loop time of 8.86657 on 1 procs for 1000 steps with 4000 atoms Performance: 9.744 ns/day, 2.463 hours/ns, 112.783 timesteps/s 88.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6835 | 8.6835 | 8.6835 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039392 | 0.039392 | 0.039392 | 0.0 | 0.44 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12801 | 0.12801 | 0.12801 | 0.0 | 1.44 Other | | 0.01566 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327091 ave 327091 max 327091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327091 Ave neighs/atom = 81.7728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.942414539638, Press = -0.187488062711634 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 256.09314 -11270.92 0 -11138.542 -308.03652 69486.458 20000 253.43352 -11275.668 0 -11144.666 -181.58326 69443.408 Loop time of 9.25334 on 1 procs for 1000 steps with 4000 atoms Performance: 9.337 ns/day, 2.570 hours/ns, 108.069 timesteps/s 84.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0776 | 9.0776 | 9.0776 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043492 | 0.043492 | 0.043492 | 0.0 | 0.47 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11588 | 0.11588 | 0.11588 | 0.0 | 1.25 Other | | 0.0164 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327178 ave 327178 max 327178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327178 Ave neighs/atom = 81.7945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.964487048057, Press = -0.908088140342881 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 253.43352 -11275.668 0 -11144.666 -181.58326 69443.408 21000 257.04788 -11273.858 0 -11140.987 592.21098 69403.434 Loop time of 10.7645 on 1 procs for 1000 steps with 4000 atoms Performance: 8.026 ns/day, 2.990 hours/ns, 92.898 timesteps/s 74.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.539 | 10.539 | 10.539 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024967 | 0.024967 | 0.024967 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17174 | 0.17174 | 0.17174 | 0.0 | 1.60 Other | | 0.02848 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327410 ave 327410 max 327410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327410 Ave neighs/atom = 81.8525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.899704997237, Press = 0.834318914372819 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 257.04788 -11273.858 0 -11140.987 592.21098 69403.434 22000 253.62701 -11273.492 0 -11142.389 -89.40341 69449.157 Loop time of 9.82659 on 1 procs for 1000 steps with 4000 atoms Performance: 8.792 ns/day, 2.730 hours/ns, 101.765 timesteps/s 80.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5827 | 9.5827 | 9.5827 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024456 | 0.024456 | 0.024456 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20337 | 0.20337 | 0.20337 | 0.0 | 2.07 Other | | 0.01607 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327102 ave 327102 max 327102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327102 Ave neighs/atom = 81.7755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.897792221968, Press = -0.187974323890873 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 253.62701 -11273.492 0 -11142.389 -89.40341 69449.157 23000 260.83634 -11274.222 0 -11139.393 1125.126 69373.658 Loop time of 10.839 on 1 procs for 1000 steps with 4000 atoms Performance: 7.971 ns/day, 3.011 hours/ns, 92.259 timesteps/s 72.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.643 | 10.643 | 10.643 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024178 | 0.024178 | 0.024178 | 0.0 | 0.22 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.15611 | 0.15611 | 0.15611 | 0.0 | 1.44 Other | | 0.01606 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327060 ave 327060 max 327060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327060 Ave neighs/atom = 81.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.855793008163, Press = 1.21611818443935 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 260.83634 -11274.222 0 -11139.393 1125.126 69373.658 24000 252.24933 -11275.767 0 -11145.377 -1506.5065 69525.531 Loop time of 11.1217 on 1 procs for 1000 steps with 4000 atoms Performance: 7.769 ns/day, 3.089 hours/ns, 89.914 timesteps/s 73.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.885 | 10.885 | 10.885 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053555 | 0.053555 | 0.053555 | 0.0 | 0.48 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1672 | 0.1672 | 0.1672 | 0.0 | 1.50 Other | | 0.01645 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327193 ave 327193 max 327193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327193 Ave neighs/atom = 81.7982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.848522846287, Press = 0.896553868403448 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 252.24933 -11275.767 0 -11145.377 -1506.5065 69525.531 25000 254.63626 -11273.248 0 -11141.624 824.375 69395.745 Loop time of 10.0026 on 1 procs for 1000 steps with 4000 atoms Performance: 8.638 ns/day, 2.778 hours/ns, 99.974 timesteps/s 79.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8131 | 9.8131 | 9.8131 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024677 | 0.024677 | 0.024677 | 0.0 | 0.25 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13563 | 0.13563 | 0.13563 | 0.0 | 1.36 Other | | 0.02917 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327015 ave 327015 max 327015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327015 Ave neighs/atom = 81.7537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.890897525148, Press = -0.664269074923376 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 254.63626 -11273.248 0 -11141.624 824.375 69395.745 26000 252.53702 -11273.241 0 -11142.702 -115.55152 69457.996 Loop time of 10.7623 on 1 procs for 1000 steps with 4000 atoms Performance: 8.028 ns/day, 2.990 hours/ns, 92.917 timesteps/s 76.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.514 | 10.514 | 10.514 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025654 | 0.025654 | 0.025654 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19756 | 0.19756 | 0.19756 | 0.0 | 1.84 Other | | 0.02491 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327277 ave 327277 max 327277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327277 Ave neighs/atom = 81.8192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.871381625804, Press = 1.21069396547697 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 252.53702 -11273.241 0 -11142.702 -115.55152 69457.996 27000 253.10081 -11273.7 0 -11142.87 -1009.8988 69505.932 Loop time of 10.6597 on 1 procs for 1000 steps with 4000 atoms Performance: 8.105 ns/day, 2.961 hours/ns, 93.811 timesteps/s 77.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.429 | 10.429 | 10.429 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037497 | 0.037497 | 0.037497 | 0.0 | 0.35 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14786 | 0.14786 | 0.14786 | 0.0 | 1.39 Other | | 0.04504 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327253 ave 327253 max 327253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327253 Ave neighs/atom = 81.8132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.881128477024, Press = -0.0190121658324457 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 253.10081 -11273.7 0 -11142.87 -1009.8988 69505.932 28000 249.69735 -11275.104 0 -11146.033 54.546159 69429.573 Loop time of 9.58486 on 1 procs for 1000 steps with 4000 atoms Performance: 9.014 ns/day, 2.662 hours/ns, 104.331 timesteps/s 84.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3868 | 9.3868 | 9.3868 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024651 | 0.024651 | 0.024651 | 0.0 | 0.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15715 | 0.15715 | 0.15715 | 0.0 | 1.64 Other | | 0.01628 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327159 ave 327159 max 327159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327159 Ave neighs/atom = 81.7897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.903967151242, Press = -0.594940663515391 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 249.69735 -11275.104 0 -11146.033 54.546159 69429.573 29000 249.32633 -11271.584 0 -11142.704 1283.8647 69379.364 Loop time of 10.5694 on 1 procs for 1000 steps with 4000 atoms Performance: 8.175 ns/day, 2.936 hours/ns, 94.612 timesteps/s 78.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.387 | 10.387 | 10.387 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025363 | 0.025363 | 0.025363 | 0.0 | 0.24 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.14026 | 0.14026 | 0.14026 | 0.0 | 1.33 Other | | 0.01692 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327223 ave 327223 max 327223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327223 Ave neighs/atom = 81.8058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.895918245111, Press = 0.546482838909698 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 249.32633 -11271.584 0 -11142.704 1283.8647 69379.364 30000 253.60601 -11271.328 0 -11140.237 -2001.5087 69588.775 Loop time of 10.2224 on 1 procs for 1000 steps with 4000 atoms Performance: 8.452 ns/day, 2.840 hours/ns, 97.824 timesteps/s 81.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9897 | 9.9897 | 9.9897 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02528 | 0.02528 | 0.02528 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18628 | 0.18628 | 0.18628 | 0.0 | 1.82 Other | | 0.02115 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327202 ave 327202 max 327202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327202 Ave neighs/atom = 81.8005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.89946328858, Press = 0.0786455809034545 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume olume 30000 296.56247 -11254.718 0 -11101.421 115.30671 69607.365 31000 292.65087 -11252.114 0 -11100.84 -399.29344 69661.45 Loop time of 10.6788 on 1 procs for 1000 steps with 4000 atoms Performance: 8.091 ns/day, 2.966 hours/ns, 93.644 timesteps/s 79.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.483 | 10.483 | 10.483 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025875 | 0.025875 | 0.025875 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14085 | 0.14085 | 0.14085 | 0.0 | 1.32 Other | | 0.02914 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326685 ave 326685 max 326685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326685 Ave neighs/atom = 81.6713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.923553349912, Press = -1.33219011975078 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 292.65087 -11252.114 0 -11100.84 -399.29344 69661.45 32000 289.41775 -11254.443 0 -11104.84 -103.69628 69616.893 Loop time of 9.3259 on 1 procs for 1000 steps with 4000 atoms Performance: 9.265 ns/day, 2.591 hours/ns, 107.228 timesteps/s 87.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1414 | 9.1414 | 9.1414 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024559 | 0.024559 | 0.024559 | 0.0 | 0.26 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14388 | 0.14388 | 0.14388 | 0.0 | 1.54 Other | | 0.01601 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326619 ave 326619 max 326619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326619 Ave neighs/atom = 81.6548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.836228761, Press = -0.955068509041114 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 289.41775 -11254.443 0 -11104.84 -103.69628 69616.893 33000 289.38449 -11251.508 0 -11101.922 -462.7313 69665.508 Loop time of 10.49 on 1 procs for 1000 steps with 4000 atoms Performance: 8.236 ns/day, 2.914 hours/ns, 95.329 timesteps/s 74.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.2 | 10.2 | 10.2 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048423 | 0.048423 | 0.048423 | 0.0 | 0.46 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.22589 | 0.22589 | 0.22589 | 0.0 | 2.15 Other | | 0.01537 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326795 ave 326795 max 326795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326795 Ave neighs/atom = 81.6988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831919806677, Press = -0.966651842137083 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 289.38449 -11251.508 0 -11101.922 -462.7313 69665.508 34000 293.14802 -11252.062 0 -11100.531 -239.62519 69645.391 Loop time of 8.71644 on 1 procs for 1000 steps with 4000 atoms Performance: 9.912 ns/day, 2.421 hours/ns, 114.726 timesteps/s 94.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.513 | 8.513 | 8.513 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024856 | 0.024856 | 0.024856 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16232 | 0.16232 | 0.16232 | 0.0 | 1.86 Other | | 0.01629 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326770 ave 326770 max 326770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326770 Ave neighs/atom = 81.6925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813319780284, Press = 0.860558173745338 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 293.14802 -11252.062 0 -11100.531 -239.62519 69645.391 35000 293.81761 -11254.659 0 -11102.781 21.359856 69614.878 Loop time of 8.60675 on 1 procs for 1000 steps with 4000 atoms Performance: 10.039 ns/day, 2.391 hours/ns, 116.188 timesteps/s 98.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4314 | 8.4314 | 8.4314 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025412 | 0.025412 | 0.025412 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13341 | 0.13341 | 0.13341 | 0.0 | 1.55 Other | | 0.01654 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5866 ave 5866 max 5866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326637 ave 326637 max 326637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326637 Ave neighs/atom = 81.6593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.794566990202, Press = 0.47895873292452 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 293.81761 -11254.659 0 -11102.781 21.359856 69614.878 36000 303.56947 -11250.39 0 -11093.471 511.18413 69618.937 Loop time of 9.09397 on 1 procs for 1000 steps with 4000 atoms Performance: 9.501 ns/day, 2.526 hours/ns, 109.963 timesteps/s 89.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9308 | 8.9308 | 8.9308 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024568 | 0.024568 | 0.024568 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12275 | 0.12275 | 0.12275 | 0.0 | 1.35 Other | | 0.01583 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326666 ave 326666 max 326666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326666 Ave neighs/atom = 81.6665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85863217885, Press = 0.27565193589887 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 303.56947 -11250.39 0 -11093.471 511.18413 69618.937 37000 287.30379 -11255.916 0 -11107.405 1125.2282 69530.874 Loop time of 9.18953 on 1 procs for 1000 steps with 4000 atoms Performance: 9.402 ns/day, 2.553 hours/ns, 108.819 timesteps/s 91.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0066 | 9.0066 | 9.0066 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041009 | 0.041009 | 0.041009 | 0.0 | 0.45 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12553 | 0.12553 | 0.12553 | 0.0 | 1.37 Other | | 0.01636 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326628 ave 326628 max 326628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326628 Ave neighs/atom = 81.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.858682794888, Press = -1.38909880196692 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 287.30379 -11255.916 0 -11107.405 1125.2282 69530.874 38000 289.63457 -11251.015 0 -11101.3 -643.67967 69678.237 Loop time of 9.7429 on 1 procs for 1000 steps with 4000 atoms Performance: 8.868 ns/day, 2.706 hours/ns, 102.639 timesteps/s 84.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5555 | 9.5555 | 9.5555 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036779 | 0.036779 | 0.036779 | 0.0 | 0.38 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13451 | 0.13451 | 0.13451 | 0.0 | 1.38 Other | | 0.01612 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326902 ave 326902 max 326902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326902 Ave neighs/atom = 81.7255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823195109733, Press = -1.9076616335368 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 289.63457 -11251.015 0 -11101.3 -643.67967 69678.237 39000 294.59216 -11253.123 0 -11100.845 7.8257772 69628.198 Loop time of 8.29189 on 1 procs for 1000 steps with 4000 atoms Performance: 10.420 ns/day, 2.303 hours/ns, 120.600 timesteps/s 94.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1373 | 8.1373 | 8.1373 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023417 | 0.023417 | 0.023417 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11567 | 0.11567 | 0.11567 | 0.0 | 1.40 Other | | 0.01546 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326740 ave 326740 max 326740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326740 Ave neighs/atom = 81.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837257366953, Press = -0.92426088822776 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 294.59216 -11253.123 0 -11100.845 7.8257772 69628.198 40000 296.70848 -11251.037 0 -11097.665 -396.91466 69667.516 Loop time of 9.02856 on 1 procs for 1000 steps with 4000 atoms Performance: 9.570 ns/day, 2.508 hours/ns, 110.760 timesteps/s 89.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8565 | 8.8565 | 8.8565 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024043 | 0.024043 | 0.024043 | 0.0 | 0.27 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13242 | 0.13242 | 0.13242 | 0.0 | 1.47 Other | | 0.01563 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326699 ave 326699 max 326699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326699 Ave neighs/atom = 81.6748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.841404125305, Press = -0.325316484189157 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 296.70848 -11251.037 0 -11097.665 -396.91466 69667.516 41000 294.46048 -11252.221 0 -11100.011 -1151.631 69706.267 Loop time of 9.51374 on 1 procs for 1000 steps with 4000 atoms Performance: 9.082 ns/day, 2.643 hours/ns, 105.111 timesteps/s 89.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2971 | 9.2971 | 9.2971 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025344 | 0.025344 | 0.025344 | 0.0 | 0.27 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.17458 | 0.17458 | 0.17458 | 0.0 | 1.84 Other | | 0.01672 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326656 ave 326656 max 326656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326656 Ave neighs/atom = 81.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885125575745, Press = -1.19407088915604 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 294.46048 -11252.221 0 -11100.011 -1151.631 69706.267 42000 288.40419 -11251.631 0 -11102.552 -995.20367 69700.927 Loop time of 10.92 on 1 procs for 1000 steps with 4000 atoms Performance: 7.912 ns/day, 3.033 hours/ns, 91.575 timesteps/s 81.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.698 | 10.698 | 10.698 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03847 | 0.03847 | 0.03847 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16689 | 0.16689 | 0.16689 | 0.0 | 1.53 Other | | 0.01684 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326725 ave 326725 max 326725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326725 Ave neighs/atom = 81.6813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897985824644, Press = -0.520171330577317 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 288.40419 -11251.631 0 -11102.552 -995.20367 69700.927 43000 294.54216 -11251.045 0 -11098.793 -469.94215 69667.34 Loop time of 9.13092 on 1 procs for 1000 steps with 4000 atoms Performance: 9.462 ns/day, 2.536 hours/ns, 109.518 timesteps/s 85.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9378 | 8.9378 | 8.9378 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023165 | 0.023165 | 0.023165 | 0.0 | 0.25 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15361 | 0.15361 | 0.15361 | 0.0 | 1.68 Other | | 0.01628 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326667 ave 326667 max 326667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326667 Ave neighs/atom = 81.6667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907932134027, Press = 0.212495933544047 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 294.54216 -11251.045 0 -11098.793 -469.94215 69667.34 44000 297.93634 -11254.723 0 -11100.716 -233.42019 69626.658 Loop time of 8.27356 on 1 procs for 1000 steps with 4000 atoms Performance: 10.443 ns/day, 2.298 hours/ns, 120.867 timesteps/s 93.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1225 | 8.1225 | 8.1225 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022905 | 0.022905 | 0.022905 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11282 | 0.11282 | 0.11282 | 0.0 | 1.36 Other | | 0.01528 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326538 ave 326538 max 326538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326538 Ave neighs/atom = 81.6345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.908172341106, Press = -0.501519804094447 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 297.93634 -11254.723 0 -11100.716 -233.42019 69626.658 45000 295.93124 -11253.272 0 -11100.301 -888.6395 69679.677 Loop time of 10.1916 on 1 procs for 1000 steps with 4000 atoms Performance: 8.478 ns/day, 2.831 hours/ns, 98.120 timesteps/s 81.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.013 | 10.013 | 10.013 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025182 | 0.025182 | 0.025182 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13688 | 0.13688 | 0.13688 | 0.0 | 1.34 Other | | 0.01665 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326782 ave 326782 max 326782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326782 Ave neighs/atom = 81.6955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.927094437341, Press = -0.925269788920155 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 295.93124 -11253.272 0 -11100.301 -888.6395 69679.677 46000 288.0641 -11253.173 0 -11104.269 -204.9547 69638.534 Loop time of 9.04015 on 1 procs for 1000 steps with 4000 atoms Performance: 9.557 ns/day, 2.511 hours/ns, 110.618 timesteps/s 90.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8683 | 8.8683 | 8.8683 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02485 | 0.02485 | 0.02485 | 0.0 | 0.27 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13053 | 0.13053 | 0.13053 | 0.0 | 1.44 Other | | 0.01645 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326520 ave 326520 max 326520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326520 Ave neighs/atom = 81.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.929878306802, Press = -0.146480698750405 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 288.0641 -11253.173 0 -11104.269 -204.9547 69638.534 47000 291.19657 -11252.279 0 -11101.756 -1464.2036 69723.717 Loop time of 7.79847 on 1 procs for 1000 steps with 4000 atoms Performance: 11.079 ns/day, 2.166 hours/ns, 128.230 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6435 | 7.6435 | 7.6435 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023625 | 0.023625 | 0.023625 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11466 | 0.11466 | 0.11466 | 0.0 | 1.47 Other | | 0.01668 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326827 ave 326827 max 326827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326827 Ave neighs/atom = 81.7067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890771642899, Press = 1.27619460153356 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 291.19657 -11252.279 0 -11101.756 -1464.2036 69723.717 48000 298.90822 -11254.355 0 -11099.846 104.85443 69611.054 Loop time of 7.91458 on 1 procs for 1000 steps with 4000 atoms Performance: 10.917 ns/day, 2.198 hours/ns, 126.349 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7512 | 7.7512 | 7.7512 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023736 | 0.023736 | 0.023736 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12393 | 0.12393 | 0.12393 | 0.0 | 1.57 Other | | 0.01566 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326585 ave 326585 max 326585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326585 Ave neighs/atom = 81.6462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.877911241227, Press = -0.197995130107428 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 298.90822 -11254.355 0 -11099.846 104.85443 69611.054 49000 293.73288 -11256.281 0 -11104.447 1172.8014 69528.165 Loop time of 8.15231 on 1 procs for 1000 steps with 4000 atoms Performance: 10.598 ns/day, 2.265 hours/ns, 122.665 timesteps/s 95.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9965 | 7.9965 | 7.9965 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023595 | 0.023595 | 0.023595 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11647 | 0.11647 | 0.11647 | 0.0 | 1.43 Other | | 0.01573 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326710 ave 326710 max 326710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326710 Ave neighs/atom = 81.6775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.853205121727, Press = 0.179382075719621 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 293.73288 -11256.281 0 -11104.447 1172.8014 69528.165 50000 292.01363 -11254.201 0 -11103.256 132.18229 69606.918 Loop time of 7.72816 on 1 procs for 1000 steps with 4000 atoms Performance: 11.180 ns/day, 2.147 hours/ns, 129.397 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5765 | 7.5765 | 7.5765 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023182 | 0.023182 | 0.023182 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11304 | 0.11304 | 0.11304 | 0.0 | 1.46 Other | | 0.01547 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326915 ave 326915 max 326915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326915 Ave neighs/atom = 81.7288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87630407089, Press = -0.759020827498986 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 292.01363 -11254.201 0 -11103.256 132.18229 69606.918 51000 295.11504 -11253.203 0 -11100.654 871.39373 69571.213 Loop time of 7.81632 on 1 procs for 1000 steps with 4000 atoms Performance: 11.054 ns/day, 2.171 hours/ns, 127.937 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6628 | 7.6628 | 7.6628 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023874 | 0.023874 | 0.023874 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11415 | 0.11415 | 0.11415 | 0.0 | 1.46 Other | | 0.01544 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326747 ave 326747 max 326747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326747 Ave neighs/atom = 81.6868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906970673611, Press = -0.447161260024313 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 295.11504 -11253.203 0 -11100.654 871.39373 69571.213 52000 288.16596 -11251.409 0 -11102.453 748.31512 69587.946 Loop time of 8.1646 on 1 procs for 1000 steps with 4000 atoms Performance: 10.582 ns/day, 2.268 hours/ns, 122.480 timesteps/s 94.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9963 | 7.9963 | 7.9963 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02332 | 0.02332 | 0.02332 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12944 | 0.12944 | 0.12944 | 0.0 | 1.59 Other | | 0.01548 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326730 ave 326730 max 326730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326730 Ave neighs/atom = 81.6825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.911564397724, Press = 0.216538417271169 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 288.16596 -11251.409 0 -11102.453 748.31512 69587.946 53000 295.84891 -11253.745 0 -11100.818 -389.05861 69646.538 Loop time of 9.81854 on 1 procs for 1000 steps with 4000 atoms Performance: 8.800 ns/day, 2.727 hours/ns, 101.848 timesteps/s 82.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6151 | 9.6151 | 9.6151 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040948 | 0.040948 | 0.040948 | 0.0 | 0.42 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13375 | 0.13375 | 0.13375 | 0.0 | 1.36 Other | | 0.02875 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326608 ave 326608 max 326608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326608 Ave neighs/atom = 81.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.911392652952, Press = 0.0371157263888951 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 295.84891 -11253.745 0 -11100.818 -389.05861 69646.538 54000 286.0389 -11253.21 0 -11105.353 -441.04603 69650.827 Loop time of 9.27983 on 1 procs for 1000 steps with 4000 atoms Performance: 9.311 ns/day, 2.578 hours/ns, 107.761 timesteps/s 86.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1188 | 9.1188 | 9.1188 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024436 | 0.024436 | 0.024436 | 0.0 | 0.26 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12045 | 0.12045 | 0.12045 | 0.0 | 1.30 Other | | 0.01617 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326553 ave 326553 max 326553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326553 Ave neighs/atom = 81.6382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.901556053287, Press = 0.0359435389829439 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 286.0389 -11253.21 0 -11105.353 -441.04603 69650.827 55000 297.11301 -11252.655 0 -11099.074 95.014019 69628.054 Loop time of 8.05656 on 1 procs for 1000 steps with 4000 atoms Performance: 10.724 ns/day, 2.238 hours/ns, 124.123 timesteps/s 95.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9066 | 7.9066 | 7.9066 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023208 | 0.023208 | 0.023208 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11131 | 0.11131 | 0.11131 | 0.0 | 1.38 Other | | 0.01547 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326765 ave 326765 max 326765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326765 Ave neighs/atom = 81.6912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897292598834, Press = -0.0514550197688215 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 297.11301 -11252.655 0 -11099.074 95.014019 69628.054 56000 287.07963 -11254.884 0 -11106.49 -1887.1401 69726.012 Loop time of 9.13573 on 1 procs for 1000 steps with 4000 atoms Performance: 9.457 ns/day, 2.538 hours/ns, 109.460 timesteps/s 94.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9456 | 8.9456 | 8.9456 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026116 | 0.026116 | 0.026116 | 0.0 | 0.29 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14689 | 0.14689 | 0.14689 | 0.0 | 1.61 Other | | 0.01714 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326866 ave 326866 max 326866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326866 Ave neighs/atom = 81.7165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87584024264, Press = -0.327789863228636 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 287.07963 -11254.884 0 -11106.49 -1887.1401 69726.012 57000 296.37761 -11252.973 0 -11099.772 293.34387 69610.655 Loop time of 9.39181 on 1 procs for 1000 steps with 4000 atoms Performance: 9.200 ns/day, 2.609 hours/ns, 106.476 timesteps/s 96.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1998 | 9.1998 | 9.1998 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027258 | 0.027258 | 0.027258 | 0.0 | 0.29 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14723 | 0.14723 | 0.14723 | 0.0 | 1.57 Other | | 0.01753 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326571 ave 326571 max 326571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326571 Ave neighs/atom = 81.6428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87943477876, Press = 0.237190904170745 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 296.37761 -11252.973 0 -11099.772 293.34387 69610.655 58000 293.73116 -11252.678 0 -11100.845 -666.99621 69675.557 Loop time of 10.5936 on 1 procs for 1000 steps with 4000 atoms Performance: 8.156 ns/day, 2.943 hours/ns, 94.396 timesteps/s 83.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.401 | 10.401 | 10.401 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026926 | 0.026926 | 0.026926 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14853 | 0.14853 | 0.14853 | 0.0 | 1.40 Other | | 0.01752 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326784 ave 326784 max 326784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326784 Ave neighs/atom = 81.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.861580846296, Press = -0.547347282292826 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 293.73116 -11252.678 0 -11100.845 -666.99621 69675.557 59000 296.21886 -11248.568 0 -11095.449 -48.46606 69666.891 Loop time of 10.4137 on 1 procs for 1000 steps with 4000 atoms Performance: 8.297 ns/day, 2.893 hours/ns, 96.027 timesteps/s 77.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.21 | 10.21 | 10.21 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02469 | 0.02469 | 0.02469 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16239 | 0.16239 | 0.16239 | 0.0 | 1.56 Other | | 0.01694 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326708 ave 326708 max 326708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326708 Ave neighs/atom = 81.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.882317238586, Press = -0.402626819136835 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 296.21886 -11248.568 0 -11095.449 -48.46606 69666.891 60000 292.23912 -11254.366 0 -11103.304 -1899.5851 69733.939 Loop time of 9.69617 on 1 procs for 1000 steps with 4000 atoms Performance: 8.911 ns/day, 2.693 hours/ns, 103.134 timesteps/s 80.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4848 | 9.4848 | 9.4848 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034654 | 0.034654 | 0.034654 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16051 | 0.16051 | 0.16051 | 0.0 | 1.66 Other | | 0.01615 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326505 ave 326505 max 326505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326505 Ave neighs/atom = 81.6262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910412475066, Press = -0.164405527221666 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 292.23912 -11254.366 0 -11103.304 -1899.5851 69733.939 61000 297.64116 -11255.405 0 -11101.551 -1614.8596 69712.142 Loop time of 10.9626 on 1 procs for 1000 steps with 4000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.219 timesteps/s 73.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.735 | 10.735 | 10.735 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025107 | 0.025107 | 0.025107 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18172 | 0.18172 | 0.18172 | 0.0 | 1.66 Other | | 0.02067 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326491 ave 326491 max 326491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326491 Ave neighs/atom = 81.6227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922116105765, Press = -0.215451404936117 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 297.64116 -11255.405 0 -11101.551 -1614.8596 69712.142 62000 297.73554 -11250.82 0 -11096.917 -1200.2737 69719.281 Loop time of 11.6591 on 1 procs for 1000 steps with 4000 atoms Performance: 7.411 ns/day, 3.239 hours/ns, 85.770 timesteps/s 72.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.449 | 11.449 | 11.449 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025806 | 0.025806 | 0.025806 | 0.0 | 0.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15133 | 0.15133 | 0.15133 | 0.0 | 1.30 Other | | 0.0326 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326637 ave 326637 max 326637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326637 Ave neighs/atom = 81.6593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.948820745773, Press = -0.371330258425943 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 297.73554 -11250.82 0 -11096.917 -1200.2737 69719.281 63000 295.12148 -11253.995 0 -11101.443 -36.683416 69621.283 Loop time of 13.4637 on 1 procs for 1000 steps with 4000 atoms Performance: 6.417 ns/day, 3.740 hours/ns, 74.274 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.249 | 13.249 | 13.249 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056428 | 0.056428 | 0.056428 | 0.0 | 0.42 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14183 | 0.14183 | 0.14183 | 0.0 | 1.05 Other | | 0.01632 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326722 ave 326722 max 326722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326722 Ave neighs/atom = 81.6805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.935698321963, Press = -0.22749944775743 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 295.12148 -11253.995 0 -11101.443 -36.683416 69621.283 64000 294.35991 -11253.319 0 -11101.161 -1207.3341 69696.144 Loop time of 13.4602 on 1 procs for 1000 steps with 4000 atoms Performance: 6.419 ns/day, 3.739 hours/ns, 74.293 timesteps/s 59.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.207 | 13.207 | 13.207 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068546 | 0.068546 | 0.068546 | 0.0 | 0.51 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1563 | 0.1563 | 0.1563 | 0.0 | 1.16 Other | | 0.02822 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5866 ave 5866 max 5866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326622 ave 326622 max 326622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326622 Ave neighs/atom = 81.6555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.926279100629, Press = -0.29226010373248 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 294.35991 -11253.319 0 -11101.161 -1207.3341 69696.144 65000 296.24917 -11250.579 0 -11097.445 -1391.0212 69732.492 Loop time of 13.6227 on 1 procs for 1000 steps with 4000 atoms Performance: 6.342 ns/day, 3.784 hours/ns, 73.407 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.36 | 13.36 | 13.36 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037584 | 0.037584 | 0.037584 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18875 | 0.18875 | 0.18875 | 0.0 | 1.39 Other | | 0.03669 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326480 ave 326480 max 326480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326480 Ave neighs/atom = 81.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9713461624, Press = 0.26436464222158 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 296.24917 -11250.579 0 -11097.445 -1391.0212 69732.492 66000 290.94915 -11253.565 0 -11103.17 335.20216 69598.896 Loop time of 13.0755 on 1 procs for 1000 steps with 4000 atoms Performance: 6.608 ns/day, 3.632 hours/ns, 76.479 timesteps/s 66.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.814 | 12.814 | 12.814 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037848 | 0.037848 | 0.037848 | 0.0 | 0.29 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.19417 | 0.19417 | 0.19417 | 0.0 | 1.48 Other | | 0.02923 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326281 ave 326281 max 326281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326281 Ave neighs/atom = 81.5703 Neighbor list builds = 0 Dangerous builds = 0 69628.829194292 ALL DONE Total wall time: 0:11:16