LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.07541 4.07541 4.07541 Created orthogonal box = (0 0 0) to (40.7541 40.7541 40.7541) 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 = 10.667 ghost atom cutoff = 10.667 binsize = 5.33348, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.702 | 6.702 | 6.702 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -11900.202 0 -11769.346 2064.928 67688.282 1000 263.20452 -11764.406 0 -11628.353 1408.8714 68309.081 Loop time of 579.308 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 160.919 hours/ns, 1.726 timesteps/s 25.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 572.62 | 572.62 | 572.62 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9544 | 1.9544 | 1.9544 | 0.0 | 0.34 Output | 0.08958 | 0.08958 | 0.08958 | 0.0 | 0.02 Modify | 3.8011 | 3.8011 | 3.8011 | 0.0 | 0.66 Other | | 0.8431 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 814232 ave 814232 max 814232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814232 Ave neighs/atom = 203.558 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) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 263.20452 -11764.406 0 -11628.353 1408.8714 68309.081 2000 258.03587 -11773.237 0 -11639.855 788.92871 68316.585 Loop time of 575.748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 159.930 hours/ns, 1.737 timesteps/s 25.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 570.03 | 570.03 | 570.03 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9086 | 1.9086 | 1.9086 | 0.0 | 0.33 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 3.4343 | 3.4343 | 3.4343 | 0.0 | 0.60 Other | | 0.3786 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818347 ave 818347 max 818347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818347 Ave neighs/atom = 204.587 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) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 258.03587 -11773.237 0 -11639.855 788.92871 68316.585 3000 257.3267 -11767.971 0 -11634.956 918.48441 68327.231 Loop time of 581.525 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 161.535 hours/ns, 1.720 timesteps/s 25.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 579.39 | 579.39 | 579.39 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5058 | 1.5058 | 1.5058 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.2994 | 4.2994 | 4.2994 | 0.0 | 0.73 Other | | 0.5124 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 816239 ave 816239 max 816239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816239 Ave neighs/atom = 204.06 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) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 337.849 -11723.847 0 -11549.209 190.44911 68591.511 4000 329.43515 -11722.382 0 -11552.093 239.59581 68585.158 Loop time of 578.695 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 160.749 hours/ns, 1.728 timesteps/s 25.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 572.21 | 572.21 | 572.21 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6927 | 1.6927 | 1.6927 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.5883 | 3.5883 | 3.5883 | 0.0 | 0.62 Other | | 1.205 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 815515 ave 815515 max 815515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815515 Ave neighs/atom = 203.879 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) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 329.43515 -11722.382 0 -11552.093 239.59581 68585.158 5000 330.35837 -11724.493 0 -11553.727 -1064.7916 68670.486 Loop time of 580.763 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 161.323 hours/ns, 1.722 timesteps/s 25.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 574.36 | 574.36 | 574.36 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6548 | 1.6548 | 1.6548 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 3.5834 | 3.5834 | 3.5834 | 0.0 | 0.62 Other | | 1.164 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 815593 ave 815593 max 815593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815593 Ave neighs/atom = 203.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.093677755642, Press = -130.615301961557 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 330.35837 -11724.493 0 -11553.727 -1064.7916 68670.486 6000 334.0664 -11724.387 0 -11551.704 749.87686 68549.769 Loop time of 572.061 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 158.906 hours/ns, 1.748 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 | 565.07 | 565.07 | 565.07 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.028 | 1.028 | 1.028 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 4.95 | 4.95 | 4.95 | 0.0 | 0.87 Other | | 1.01 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 815554 ave 815554 max 815554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815554 Ave neighs/atom = 203.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.488689336061, Press = -24.7426940701796 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 334.0664 -11724.387 0 -11551.704 749.87686 68549.769 7000 332.90568 -11723.762 0 -11551.679 769.2008 68549.699 Loop time of 577.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 160.378 hours/ns, 1.732 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 | 570.14 | 570.14 | 570.14 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3198 | 1.3198 | 1.3198 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 4.5879 | 4.5879 | 4.5879 | 0.0 | 0.79 Other | | 1.311 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 816144 ave 816144 max 816144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816144 Ave neighs/atom = 204.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.105765515678, Press = 8.82898846798758 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 332.90568 -11723.762 0 -11551.679 769.2008 68549.699 8000 331.25792 -11723.596 0 -11552.366 -573.57415 68641.203 Loop time of 566.487 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 157.358 hours/ns, 1.765 timesteps/s 26.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 562.17 | 562.17 | 562.17 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83237 | 0.83237 | 0.83237 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 2.7107 | 2.7107 | 2.7107 | 0.0 | 0.48 Other | | 0.7771 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 815508 ave 815508 max 815508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815508 Ave neighs/atom = 203.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.747226302867, Press = 7.80409920544157 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 331.25792 -11723.596 0 -11552.366 -573.57415 68641.203 9000 327.76115 -11721.956 0 -11552.533 -556.87583 68644.686 Loop time of 570.526 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 158.480 hours/ns, 1.753 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 | 564.11 | 564.11 | 564.11 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6141 | 1.6141 | 1.6141 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 4.2168 | 4.2168 | 4.2168 | 0.0 | 0.74 Other | | 0.5822 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 815655 ave 815655 max 815655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815655 Ave neighs/atom = 203.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.711796283735, Press = -10.2555888673101 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 327.76115 -11721.956 0 -11552.533 -556.87583 68644.686 10000 332.73762 -11724.294 0 -11552.298 1263.0397 68513.187 Loop time of 571.679 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 158.800 hours/ns, 1.749 timesteps/s 25.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 565.65 | 565.65 | 565.65 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6576 | 1.6576 | 1.6576 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 3.633 | 3.633 | 3.633 | 0.0 | 0.64 Other | | 0.7364 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 815649 ave 815649 max 815649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815649 Ave neighs/atom = 203.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.354685124094, Press = -3.26534822435497 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 332.73762 -11724.294 0 -11552.298 1263.0397 68513.187 11000 328.66157 -11728.298 0 -11558.409 455.77115 68550.353 Loop time of 563.123 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.423 hours/ns, 1.776 timesteps/s 26.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 556.82 | 556.82 | 556.82 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7385 | 1.7385 | 1.7385 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 4.006 | 4.006 | 4.006 | 0.0 | 0.71 Other | | 0.5538 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 816470 ave 816470 max 816470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816470 Ave neighs/atom = 204.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.360645980625, Press = 5.34002737186364 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 328.66157 -11728.298 0 -11558.409 455.77115 68550.353 12000 329.92926 -11724.655 0 -11554.111 -1091.6448 68674.335 Loop time of 557.937 on 1 procs for 1000 steps with 4000 atoms Performance: 0.155 ns/day, 154.982 hours/ns, 1.792 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 | 551.87 | 551.87 | 551.87 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6245 | 1.6245 | 1.6245 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.6169 | 3.6169 | 3.6169 | 0.0 | 0.65 Other | | 0.8244 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 816098 ave 816098 max 816098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816098 Ave neighs/atom = 204.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.326986580477, Press = 0.728131257247323 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 329.92926 -11724.655 0 -11554.111 -1091.6448 68674.335 13000 329.43732 -11726.059 0 -11555.769 -122.9215 68598.884 Loop time of 570.819 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 158.561 hours/ns, 1.752 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 | 564.18 | 564.18 | 564.18 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5821 | 1.5821 | 1.5821 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.0896 | 4.0896 | 4.0896 | 0.0 | 0.72 Other | | 0.9672 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 815321 ave 815321 max 815321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815321 Ave neighs/atom = 203.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.529244405596, Press = -2.43247471447414 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 329.43732 -11726.059 0 -11555.769 -122.9215 68598.884 14000 331.7796 -11719.771 0 -11548.27 507.42805 68581.076 Loop time of 565.282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 157.023 hours/ns, 1.769 timesteps/s 26.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 558.03 | 558.03 | 558.03 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8402 | 1.8402 | 1.8402 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 4.7002 | 4.7002 | 4.7002 | 0.0 | 0.83 Other | | 0.708 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 816215 ave 816215 max 816215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816215 Ave neighs/atom = 204.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.726916053262, Press = 0.705561987193663 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 331.7796 -11719.771 0 -11548.27 507.42805 68581.076 15000 329.80124 -11722.825 0 -11552.347 168.58455 68591.762 Loop time of 572.459 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 159.016 hours/ns, 1.747 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 | 565.83 | 565.83 | 565.83 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4029 | 1.4029 | 1.4029 | 0.0 | 0.25 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 4.7588 | 4.7588 | 4.7588 | 0.0 | 0.83 Other | | 0.4664 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 815540 ave 815540 max 815540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815540 Ave neighs/atom = 203.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850940858349, Press = 0.00949464032132634 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 329.80124 -11722.825 0 -11552.347 168.58455 68591.762 16000 326.23764 -11726.837 0 -11558.201 301.41499 68564.504 Loop time of 553.096 on 1 procs for 1000 steps with 4000 atoms Performance: 0.156 ns/day, 153.638 hours/ns, 1.808 timesteps/s 27.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 546.57 | 546.57 | 546.57 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49518 | 0.49518 | 0.49518 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 4.7185 | 4.7185 | 4.7185 | 0.0 | 0.85 Other | | 1.307 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 815603 ave 815603 max 815603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815603 Ave neighs/atom = 203.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.025766315505, Press = 0.896568937760227 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 326.23764 -11726.837 0 -11558.201 301.41499 68564.504 17000 332.19601 -11726.338 0 -11554.623 -800.36642 68645.444 Loop time of 539.701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.160 ns/day, 149.917 hours/ns, 1.853 timesteps/s 27.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 533.49 | 533.49 | 533.49 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1158 | 1.1158 | 1.1158 | 0.0 | 0.21 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 4.2239 | 4.2239 | 4.2239 | 0.0 | 0.78 Other | | 0.8739 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 816124 ave 816124 max 816124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816124 Ave neighs/atom = 204.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.964646316641, Press = 2.14025537504685 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 332.19601 -11726.338 0 -11554.623 -800.36642 68645.444 18000 329.17123 -11728.609 0 -11558.457 -833.5714 68639.584 Loop time of 528.679 on 1 procs for 1000 steps with 4000 atoms Performance: 0.163 ns/day, 146.855 hours/ns, 1.892 timesteps/s 28.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 520.86 | 520.86 | 520.86 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4621 | 1.4621 | 1.4621 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 5.4578 | 5.4578 | 5.4578 | 0.0 | 1.03 Other | | 0.8993 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 815714 ave 815714 max 815714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815714 Ave neighs/atom = 203.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.031140288128, Press = -3.70501220451275 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 329.17123 -11728.609 0 -11558.457 -833.5714 68639.584 19000 336.60751 -11723.168 0 -11549.171 1083.3842 68530.932 Loop time of 526.239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.178 hours/ns, 1.900 timesteps/s 28.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 519.79 | 519.79 | 519.79 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.252 | 1.252 | 1.252 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.0069 | 4.0069 | 4.0069 | 0.0 | 0.76 Other | | 1.192 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 815866 ave 815866 max 815866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815866 Ave neighs/atom = 203.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.966534553741, Press = -0.731817637173638 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 336.60751 -11723.168 0 -11549.171 1083.3842 68530.932 20000 326.51422 -11723.113 0 -11554.334 177.87421 68588.288 Loop time of 534.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.162 ns/day, 148.403 hours/ns, 1.872 timesteps/s 27.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 528.92 | 528.92 | 528.92 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0575 | 1.0575 | 1.0575 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.6258 | 3.6258 | 3.6258 | 0.0 | 0.68 Other | | 0.6491 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 816148 ave 816148 max 816148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816148 Ave neighs/atom = 204.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.027026004291, Press = 0.808825872292501 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 326.51422 -11723.113 0 -11554.334 177.87421 68588.288 21000 340.81883 -11721.562 0 -11545.388 -423.54008 68644.645 Loop time of 528.883 on 1 procs for 1000 steps with 4000 atoms Performance: 0.163 ns/day, 146.912 hours/ns, 1.891 timesteps/s 28.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 522.41 | 522.41 | 522.41 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85031 | 0.85031 | 0.85031 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.7313 | 4.7313 | 4.7313 | 0.0 | 0.89 Other | | 0.8945 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 815558 ave 815558 max 815558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815558 Ave neighs/atom = 203.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.088231011702, Press = -0.753968436394885 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 340.81883 -11721.562 0 -11545.388 -423.54008 68644.645 22000 331.29591 -11725.706 0 -11554.455 53.993497 68591.163 Loop time of 523.507 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.419 hours/ns, 1.910 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 | 517.79 | 517.79 | 517.79 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50953 | 0.50953 | 0.50953 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.0491 | 4.0491 | 4.0491 | 0.0 | 0.77 Other | | 1.163 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 815134 ave 815134 max 815134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815134 Ave neighs/atom = 203.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.159823130163, Press = -0.384981815587803 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 331.29591 -11725.706 0 -11554.455 53.993497 68591.163 23000 328.30452 -11724.102 0 -11554.398 83.149709 68592.375 Loop time of 521.146 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.763 hours/ns, 1.919 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 | 515.53 | 515.53 | 515.53 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.813 | 1.813 | 1.813 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.9324 | 2.9324 | 2.9324 | 0.0 | 0.56 Other | | 0.8736 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 815771 ave 815771 max 815771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815771 Ave neighs/atom = 203.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.101332307465, Press = -0.398993335004978 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 328.30452 -11724.102 0 -11554.398 83.149709 68592.375 24000 340.25933 -11726.249 0 -11550.365 96.540036 68590.87 Loop time of 511.674 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 142.132 hours/ns, 1.954 timesteps/s 29.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 506.27 | 506.27 | 506.27 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1633 | 1.1633 | 1.1633 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 3.5323 | 3.5323 | 3.5323 | 0.0 | 0.69 Other | | 0.7072 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 816078 ave 816078 max 816078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816078 Ave neighs/atom = 204.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.117381766656, Press = -0.555670303764504 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 340.25933 -11726.249 0 -11550.365 96.540036 68590.87 25000 336.17409 -11722.991 0 -11549.219 250.70664 68588.602 Loop time of 521.142 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.762 hours/ns, 1.919 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 | 516.37 | 516.37 | 516.37 | 0.0 | 99.08 Neigh 0 | 0 | 0.0 | 0.00 Comm | 1.3226 | 1.3226 | 1.3226 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.6325 | 3.6325 | 3.6325 | 0.0 | 0.69 Other | | 1.088 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817951 ave 817951 max 817951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817951 Ave neighs/atom = 204.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.464051225779, Press = -0.853698048940351 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 255.66111 -11770.365 0 -11638.211 -334.0758 68404.142 26000 258.63871 -11768.773 0 -11635.079 -462.02688 68420.644 Loop time of 523.367 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.380 hours/ns, 1.911 timesteps/s 28.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 516.92 | 516.92 | 516.92 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7924 | 1.7924 | 1.7924 | 0.0 | 0.34 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 4.4272 | 4.4272 | 4.4272 | 0.0 | 0.85 Other | | 0.2227 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818452 ave 818452 max 818452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818452 Ave neighs/atom = 204.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.42574148311, Press = -0.48128987547335 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 258.63871 -11768.773 0 -11635.079 -462.02688 68420.644 27000 261.20595 -11768.99 0 -11633.969 -495.82915 68422.032 Loop time of 497.384 on 1 procs for 1000 steps with 4000 atoms Performance: 0.174 ns/day, 138.162 hours/ns, 2.011 timesteps/s 30.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 492.5 | 492.5 | 492.5 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90301 | 0.90301 | 0.90301 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 3.2742 | 3.2742 | 3.2742 | 0.0 | 0.66 Other | | 0.7045 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818401 ave 818401 max 818401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818401 Ave neighs/atom = 204.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.43892067788, Press = -1.27361252384913 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 261.20595 -11768.99 0 -11633.969 -495.82915 68422.032 28000 252.80311 -11769.063 0 -11638.386 289.89485 68365.47 Loop time of 468.396 on 1 procs for 1000 steps with 4000 atoms Performance: 0.184 ns/day, 130.110 hours/ns, 2.135 timesteps/s 31.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 463.12 | 463.12 | 463.12 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0046 | 2.0046 | 2.0046 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.6288 | 2.6288 | 2.6288 | 0.0 | 0.56 Other | | 0.6467 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818044 ave 818044 max 818044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818044 Ave neighs/atom = 204.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.477420250872, Press = -1.70445973274722 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 252.80311 -11769.063 0 -11638.386 289.89485 68365.47 29000 259.38834 -11769.116 0 -11635.036 586.23969 68347.645 Loop time of 463.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 128.831 hours/ns, 2.156 timesteps/s 32.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 457.61 | 457.61 | 457.61 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0094 | 1.0094 | 1.0094 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 4.8545 | 4.8545 | 4.8545 | 0.0 | 1.05 Other | | 0.3118 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818123 ave 818123 max 818123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818123 Ave neighs/atom = 204.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.483096582426, Press = -0.956158426808084 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 259.38834 -11769.116 0 -11635.036 586.23969 68347.645 30000 257.1634 -11764.315 0 -11631.384 1315.7372 68315.49 Loop time of 461.729 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.258 hours/ns, 2.166 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 | 456.31 | 456.31 | 456.31 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.379 | 1.379 | 1.379 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 3.2907 | 3.2907 | 3.2907 | 0.0 | 0.71 Other | | 0.7452 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818469 ave 818469 max 818469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818469 Ave neighs/atom = 204.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.487690718074, Press = -0.417091233928093 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 257.1634 -11764.315 0 -11631.384 1315.7372 68315.49 31000 252.37762 -11769.202 0 -11638.745 775.97455 68330.185 Loop time of 435.237 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.899 hours/ns, 2.298 timesteps/s 34.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 429.58 | 429.58 | 429.58 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2366 | 1.2366 | 1.2366 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.1588 | 3.1588 | 3.1588 | 0.0 | 0.73 Other | | 1.258 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818049 ave 818049 max 818049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818049 Ave neighs/atom = 204.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.486370330835, Press = -0.12496462672198 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 252.37762 -11769.202 0 -11638.745 775.97455 68330.185 32000 253.0364 -11767.242 0 -11636.445 1151.9508 68312.371 Loop time of 417.194 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 115.887 hours/ns, 2.397 timesteps/s 35.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 412.4 | 412.4 | 412.4 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5703 | 1.5703 | 1.5703 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 2.7164 | 2.7164 | 2.7164 | 0.0 | 0.65 Other | | 0.5037 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818085 ave 818085 max 818085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818085 Ave neighs/atom = 204.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.467108767816, Press = 0.230760356411711 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 253.0364 -11767.242 0 -11636.445 1151.9508 68312.371 33000 251.63588 -11770.33 0 -11640.256 222.53012 68362.718 Loop time of 378.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.119 hours/ns, 2.642 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 | 373.95 | 373.95 | 373.95 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80077 | 0.80077 | 0.80077 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.067 | 3.067 | 3.067 | 0.0 | 0.81 Other | | 0.6129 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818304 ave 818304 max 818304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818304 Ave neighs/atom = 204.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.387125140087, Press = 0.503095442506739 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 251.63588 -11770.33 0 -11640.256 222.53012 68362.718 34000 254.65131 -11770.475 0 -11638.842 316.4198 68357.904 Loop time of 367.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.235 ns/day, 102.102 hours/ns, 2.721 timesteps/s 40.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 363.08 | 363.08 | 363.08 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84296 | 0.84296 | 0.84296 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.9607 | 2.9607 | 2.9607 | 0.0 | 0.81 Other | | 0.6783 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818121 ave 818121 max 818121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818121 Ave neighs/atom = 204.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.372078206883, Press = 0.70775791390635 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 254.65131 -11770.475 0 -11638.842 316.4198 68357.904 35000 252.02376 -11764.183 0 -11633.909 -19.291012 68403.943 Loop time of 381.881 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.078 hours/ns, 2.619 timesteps/s 39.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 377.35 | 377.35 | 377.35 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3546 | 1.3546 | 1.3546 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 2.6761 | 2.6761 | 2.6761 | 0.0 | 0.70 Other | | 0.4986 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818251 ave 818251 max 818251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818251 Ave neighs/atom = 204.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.373268551721, Press = 0.592684538202925 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 252.02376 -11764.183 0 -11633.909 -19.291012 68403.943 36000 253.2137 -11767.842 0 -11636.953 180.77258 68375.146 Loop time of 362.757 on 1 procs for 1000 steps with 4000 atoms Performance: 0.238 ns/day, 100.766 hours/ns, 2.757 timesteps/s 41.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 358.92 | 358.92 | 358.92 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77862 | 0.77862 | 0.77862 | 0.0 | 0.21 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 2.3986 | 2.3986 | 2.3986 | 0.0 | 0.66 Other | | 0.6566 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817702 ave 817702 max 817702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817702 Ave neighs/atom = 204.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.351253293124, Press = 0.856234255403706 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 253.2137 -11767.842 0 -11636.953 180.77258 68375.146 37000 257.71175 -11769.345 0 -11636.131 -108.55653 68393.327 Loop time of 354.015 on 1 procs for 1000 steps with 4000 atoms Performance: 0.244 ns/day, 98.337 hours/ns, 2.825 timesteps/s 41.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 350.5 | 350.5 | 350.5 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66951 | 0.66951 | 0.66951 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 2.3516 | 2.3516 | 2.3516 | 0.0 | 0.66 Other | | 0.4896 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818235 ave 818235 max 818235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818235 Ave neighs/atom = 204.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.33267645246, Press = 1.35098571041706 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 257.71175 -11769.345 0 -11636.131 -108.55653 68393.327 38000 255.39474 -11767.973 0 -11635.957 -12.534988 68388.984 Loop time of 350.293 on 1 procs for 1000 steps with 4000 atoms Performance: 0.247 ns/day, 97.304 hours/ns, 2.855 timesteps/s 42.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 346.28 | 346.28 | 346.28 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93266 | 0.93266 | 0.93266 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.5387 | 2.5387 | 2.5387 | 0.0 | 0.72 Other | | 0.5383 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818142 ave 818142 max 818142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818142 Ave neighs/atom = 204.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.312887051993, Press = 0.972264686864708 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 255.39474 -11767.973 0 -11635.957 -12.534988 68388.984 39000 255.24118 -11768.725 0 -11636.788 -242.2039 68403.954 Loop time of 348.079 on 1 procs for 1000 steps with 4000 atoms Performance: 0.248 ns/day, 96.689 hours/ns, 2.873 timesteps/s 42.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 345.05 | 345.05 | 345.05 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85394 | 0.85394 | 0.85394 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.5892 | 1.5892 | 1.5892 | 0.0 | 0.46 Other | | 0.5824 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817923 ave 817923 max 817923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817923 Ave neighs/atom = 204.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.276475627156, Press = 0.65956988496077 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 255.24118 -11768.725 0 -11636.788 -242.2039 68403.954 40000 251.92004 -11766.745 0 -11636.525 -472.08255 68424.469 Loop time of 351.286 on 1 procs for 1000 steps with 4000 atoms Performance: 0.246 ns/day, 97.580 hours/ns, 2.847 timesteps/s 42.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 347.42 | 347.42 | 347.42 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91684 | 0.91684 | 0.91684 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.5275 | 2.5275 | 2.5275 | 0.0 | 0.72 Other | | 0.4199 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818345 ave 818345 max 818345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818345 Ave neighs/atom = 204.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.287434468943, Press = 0.480576499142792 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 251.92004 -11766.745 0 -11636.525 -472.08255 68424.469 41000 248.92794 -11767.2 0 -11638.527 -337.16141 68411.154 Loop time of 353.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.245 ns/day, 98.092 hours/ns, 2.832 timesteps/s 42.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 348.11 | 348.11 | 348.11 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1006 | 1.1006 | 1.1006 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.3079 | 3.3079 | 3.3079 | 0.0 | 0.94 Other | | 0.614 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818065 ave 818065 max 818065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818065 Ave neighs/atom = 204.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.272790425841, Press = 0.370244696852826 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair Eir E_mol TotEng Press Volume 41000 276.44754 -11755.709 0 -11612.81 1714.6398 68329.596 42000 271.13294 -11755.272 0 -11615.12 726.1576 68395.536 Loop time of 344.464 on 1 procs for 1000 steps with 4000 atoms Performance: 0.251 ns/day, 95.684 hours/ns, 2.903 timesteps/s 42.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 340.94 | 340.94 | 340.94 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57312 | 0.57312 | 0.57312 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.626 | 2.626 | 2.626 | 0.0 | 0.76 Other | | 0.3263 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817778 ave 817778 max 817778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817778 Ave neighs/atom = 204.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.564602028902, Press = -0.36321318192957 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 271.13294 -11755.272 0 -11615.12 726.1576 68395.536 43000 278.85519 -11756.572 0 -11612.429 -90.823193 68452.339 Loop time of 341.364 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.823 hours/ns, 2.929 timesteps/s 43.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.96 | 336.96 | 336.96 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86572 | 0.86572 | 0.86572 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.8009 | 2.8009 | 2.8009 | 0.0 | 0.82 Other | | 0.7416 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817681 ave 817681 max 817681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817681 Ave neighs/atom = 204.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.530861490436, Press = -0.403392558251188 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 278.85519 -11756.572 0 -11612.429 -90.823193 68452.339 44000 273.42535 -11754.134 0 -11612.797 -607.2477 68493.969 Loop time of 340.015 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.449 hours/ns, 2.941 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 | 336.66 | 336.66 | 336.66 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68693 | 0.68693 | 0.68693 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.3665 | 2.3665 | 2.3665 | 0.0 | 0.70 Other | | 0.3023 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817737 ave 817737 max 817737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817737 Ave neighs/atom = 204.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.532694559288, Press = -0.00317602559164032 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 273.42535 -11754.134 0 -11612.797 -607.2477 68493.969 45000 272.09384 -11756.944 0 -11616.295 -676.66661 68487.229 Loop time of 329.196 on 1 procs for 1000 steps with 4000 atoms Performance: 0.262 ns/day, 91.443 hours/ns, 3.038 timesteps/s 45.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 325.35 | 325.35 | 325.35 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.758 | 0.758 | 0.758 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.3922 | 2.3922 | 2.3922 | 0.0 | 0.73 Other | | 0.6952 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817505 ave 817505 max 817505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817505 Ave neighs/atom = 204.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.532056262566, Press = 0.677551862578784 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 272.09384 -11756.944 0 -11616.295 -676.66661 68487.229 46000 277.73886 -11756.417 0 -11612.851 35.191828 68443.825 Loop time of 298.002 on 1 procs for 1000 steps with 4000 atoms Performance: 0.290 ns/day, 82.778 hours/ns, 3.356 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.6 | 291.6 | 291.6 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97069 | 0.97069 | 0.97069 | 0.0 | 0.33 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 5.0202 | 5.0202 | 5.0202 | 0.0 | 1.68 Other | | 0.4129 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817548 ave 817548 max 817548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817548 Ave neighs/atom = 204.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.565675817702, Press = 0.768764216451583 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 277.73886 -11756.417 0 -11612.851 35.191828 68443.825 47000 274.53136 -11759.305 0 -11617.397 784.86019 68378.756 Loop time of 295.619 on 1 procs for 1000 steps with 4000 atoms Performance: 0.292 ns/day, 82.116 hours/ns, 3.383 timesteps/s 50.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 292.14 | 292.14 | 292.14 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95003 | 0.95003 | 0.95003 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 1.9518 | 1.9518 | 1.9518 | 0.0 | 0.66 Other | | 0.5766 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817707 ave 817707 max 817707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817707 Ave neighs/atom = 204.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.566154638267, Press = 0.585036458849799 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 274.53136 -11759.305 0 -11617.397 784.86019 68378.756 48000 275.1817 -11759.455 0 -11617.211 1074.159 68360.714 Loop time of 304.519 on 1 procs for 1000 steps with 4000 atoms Performance: 0.284 ns/day, 84.589 hours/ns, 3.284 timesteps/s 48.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.49 | 301.49 | 301.49 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70064 | 0.70064 | 0.70064 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.9507 | 1.9507 | 1.9507 | 0.0 | 0.64 Other | | 0.3804 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817965 ave 817965 max 817965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817965 Ave neighs/atom = 204.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.578955847617, Press = -0.229956463089801 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 275.1817 -11759.455 0 -11617.211 1074.159 68360.714 49000 273.81918 -11754.01 0 -11612.47 -365.89412 68478.763 Loop time of 297.515 on 1 procs for 1000 steps with 4000 atoms Performance: 0.290 ns/day, 82.643 hours/ns, 3.361 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 293.45 | 293.45 | 293.45 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95951 | 0.95951 | 0.95951 | 0.0 | 0.32 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 2.4522 | 2.4522 | 2.4522 | 0.0 | 0.82 Other | | 0.6579 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818026 ave 818026 max 818026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818026 Ave neighs/atom = 204.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.589248809552, Press = -0.847498181064057 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 273.81918 -11754.01 0 -11612.47 -365.89412 68478.763 50000 270.67676 -11756.13 0 -11616.214 -853.18117 68501.531 Loop time of 297.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.291 ns/day, 82.553 hours/ns, 3.365 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 293.94 | 293.94 | 293.94 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52263 | 0.52263 | 0.52263 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.2676 | 2.2676 | 2.2676 | 0.0 | 0.76 Other | | 0.4577 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817583 ave 817583 max 817583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817583 Ave neighs/atom = 204.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.567633263478, Press = 0.18290428226248 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 270.67676 -11756.13 0 -11616.214 -853.18117 68501.531 51000 274.97242 -11755.847 0 -11613.711 163.86194 68435.464 Loop time of 297.057 on 1 procs for 1000 steps with 4000 atoms Performance: 0.291 ns/day, 82.516 hours/ns, 3.366 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 294.18 | 294.18 | 294.18 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59765 | 0.59765 | 0.59765 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.8475 | 1.8475 | 1.8475 | 0.0 | 0.62 Other | | 0.4334 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817519 ave 817519 max 817519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817519 Ave neighs/atom = 204.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.536259770606, Press = 0.376219525245948 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 274.97242 -11755.847 0 -11613.711 163.86194 68435.464 52000 264.64207 -11757.101 0 -11620.305 730.89133 68386.446 Loop time of 296.037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.292 ns/day, 82.233 hours/ns, 3.378 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 292.52 | 292.52 | 292.52 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57598 | 0.57598 | 0.57598 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 2.5181 | 2.5181 | 2.5181 | 0.0 | 0.85 Other | | 0.422 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817755 ave 817755 max 817755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817755 Ave neighs/atom = 204.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.500588300999, Press = 0.244108439895882 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 264.64207 -11757.101 0 -11620.305 730.89133 68386.446 53000 272.28259 -11754.577 0 -11613.831 730.74197 68400.051 Loop time of 301.111 on 1 procs for 1000 steps with 4000 atoms Performance: 0.287 ns/day, 83.642 hours/ns, 3.321 timesteps/s 49.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.02 | 298.02 | 298.02 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65689 | 0.65689 | 0.65689 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 2.1752 | 2.1752 | 2.1752 | 0.0 | 0.72 Other | | 0.255 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817976 ave 817976 max 817976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817976 Ave neighs/atom = 204.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.474279511643, Press = -0.132115085862505 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 272.28259 -11754.577 0 -11613.831 730.74197 68400.051 54000 276.80239 -11754.561 0 -11611.479 -852.55854 68512.064 Loop time of 298.055 on 1 procs for 1000 steps with 4000 atoms Performance: 0.290 ns/day, 82.793 hours/ns, 3.355 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 294.39 | 294.39 | 294.39 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67617 | 0.67617 | 0.67617 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.2564 | 2.2564 | 2.2564 | 0.0 | 0.76 Other | | 0.7357 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817636 ave 817636 max 817636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817636 Ave neighs/atom = 204.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.461364106217, Press = -0.860130681207208 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 276.80239 -11754.561 0 -11611.479 -852.55854 68512.064 55000 271.20987 -11757.699 0 -11617.507 -1220.5478 68522.492 Loop time of 297.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.290 ns/day, 82.651 hours/ns, 3.361 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 293.89 | 293.89 | 293.89 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0547 | 1.0547 | 1.0547 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 2.1477 | 2.1477 | 2.1477 | 0.0 | 0.72 Other | | 0.4528 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817362 ave 817362 max 817362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817362 Ave neighs/atom = 204.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.473436536819, Press = -0.0123928925852601 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 271.20987 -11757.699 0 -11617.507 -1220.5478 68522.492 56000 271.96245 -11753.771 0 -11613.191 -574.36805 68492.55 Loop time of 296.123 on 1 procs for 1000 steps with 4000 atoms Performance: 0.292 ns/day, 82.256 hours/ns, 3.377 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 292.81 | 292.81 | 292.81 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0682 | 1.0682 | 1.0682 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.6531 | 1.6531 | 1.6531 | 0.0 | 0.56 Other | | 0.5919 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817892 ave 817892 max 817892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817892 Ave neighs/atom = 204.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.476909732724, Press = 0.508940976708568 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 271.96245 -11753.771 0 -11613.191 -574.36805 68492.55 57000 272.20406 -11756.316 0 -11615.611 196.33933 68429.995 Loop time of 300.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.287 ns/day, 83.510 hours/ns, 3.326 timesteps/s 49.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 297.24 | 297.24 | 297.24 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91364 | 0.91364 | 0.91364 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.0988 | 2.0988 | 2.0988 | 0.0 | 0.70 Other | | 0.3801 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817589 ave 817589 max 817589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817589 Ave neighs/atom = 204.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.468144226099, Press = 0.353674969711164 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 272.20406 -11756.316 0 -11615.611 196.33933 68429.995 58000 269.30089 -11757.6 0 -11618.396 571.96556 68396.596 Loop time of 295.454 on 1 procs for 1000 steps with 4000 atoms Performance: 0.292 ns/day, 82.071 hours/ns, 3.385 timesteps/s 50.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.6 | 291.6 | 291.6 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1302 | 1.1302 | 1.1302 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 2.2841 | 2.2841 | 2.2841 | 0.0 | 0.77 Other | | 0.4379 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817926 ave 817926 max 817926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817926 Ave neighs/atom = 204.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459458982697, Press = 0.0729014828150507 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 269.30089 -11757.6 0 -11618.396 571.96556 68396.596 59000 272.48645 -11756.121 0 -11615.269 545.12457 68407.337 Loop time of 299.079 on 1 procs for 1000 steps with 4000 atoms Performance: 0.289 ns/day, 83.078 hours/ns, 3.344 timesteps/s 49.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 295.5 | 295.5 | 295.5 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76466 | 0.76466 | 0.76466 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.2595 | 2.2595 | 2.2595 | 0.0 | 0.76 Other | | 0.5572 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817866 ave 817866 max 817866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817866 Ave neighs/atom = 204.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.4509999986, Press = -0.467311004085083 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 272.48645 -11756.121 0 -11615.269 545.12457 68407.337 60000 271.93466 -11759.504 0 -11618.938 -1048.1301 68503.492 Loop time of 296.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.291 ns/day, 82.339 hours/ns, 3.374 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 293.2 | 293.2 | 293.2 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94338 | 0.94338 | 0.94338 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.9347 | 1.9347 | 1.9347 | 0.0 | 0.65 Other | | 0.3444 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817955 ave 817955 max 817955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817955 Ave neighs/atom = 204.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410455361778, Press = -0.520240448840077 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 271.93466 -11759.504 0 -11618.938 -1048.1301 68503.492 61000 272.86299 -11756.655 0 -11615.609 -1052.446 68512.755 Loop time of 296.385 on 1 procs for 1000 steps with 4000 atoms Performance: 0.292 ns/day, 82.329 hours/ns, 3.374 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 292.73 | 292.73 | 292.73 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99844 | 0.99844 | 0.99844 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.2517 | 2.2517 | 2.2517 | 0.0 | 0.76 Other | | 0.4013 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817794 ave 817794 max 817794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817794 Ave neighs/atom = 204.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.412183985027, Press = 0.122955293504725 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 272.86299 -11756.655 0 -11615.609 -1052.446 68512.755 62000 272.82169 -11757.753 0 -11616.728 110.6856 68429.86 Loop time of 291.615 on 1 procs for 1000 steps with 4000 atoms Performance: 0.296 ns/day, 81.004 hours/ns, 3.429 timesteps/s 50.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.46 | 288.46 | 288.46 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63716 | 0.63716 | 0.63716 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.2331 | 2.2331 | 2.2331 | 0.0 | 0.77 Other | | 0.2796 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817449 ave 817449 max 817449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817449 Ave neighs/atom = 204.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428467385075, Press = 0.296510153547674 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 272.82169 -11757.753 0 -11616.728 110.6856 68429.86 63000 273.93621 -11757.492 0 -11615.892 351.92025 68415.219 Loop time of 291.669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.296 ns/day, 81.019 hours/ns, 3.429 timesteps/s 50.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.91 | 288.91 | 288.91 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46963 | 0.46963 | 0.46963 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.7939 | 1.7939 | 1.7939 | 0.0 | 0.62 Other | | 0.4981 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817939 ave 817939 max 817939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817939 Ave neighs/atom = 204.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.427457110862, Press = 0.244058148202974 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 273.93621 -11757.492 0 -11615.892 351.92025 68415.219 64000 272.65437 -11757.111 0 -11616.173 673.54532 68393.047 Loop time of 291.894 on 1 procs for 1000 steps with 4000 atoms Performance: 0.296 ns/day, 81.082 hours/ns, 3.426 timesteps/s 50.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.67 | 288.67 | 288.67 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59627 | 0.59627 | 0.59627 | 0.0 | 0.20 Output | 0.040859 | 0.040859 | 0.040859 | 0.0 | 0.01 Modify | 2.1332 | 2.1332 | 2.1332 | 0.0 | 0.73 Other | | 0.4502 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818011 ave 818011 max 818011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818011 Ave neighs/atom = 204.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.395959979396, Press = 0.0805798113033076 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 272.65437 -11757.111 0 -11616.173 673.54532 68393.047 65000 270.10545 -11757.023 0 -11617.403 146.3037 68429.038 Loop time of 267.305 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.251 hours/ns, 3.741 timesteps/s 55.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.95 | 263.95 | 263.95 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63553 | 0.63553 | 0.63553 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.4092 | 2.4092 | 2.4092 | 0.0 | 0.90 Other | | 0.3079 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817768 ave 817768 max 817768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817768 Ave neighs/atom = 204.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.384245608583, Press = -0.323553964033722 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 270.10545 -11757.023 0 -11617.403 146.3037 68429.038 66000 272.46933 -11750.982 0 -11610.139 -1072.9576 68537.012 Loop time of 243.649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.355 ns/day, 67.680 hours/ns, 4.104 timesteps/s 61.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.45 | 240.45 | 240.45 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79301 | 0.79301 | 0.79301 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.9231 | 1.9231 | 1.9231 | 0.0 | 0.79 Other | | 0.4805 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817748 ave 817748 max 817748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817748 Ave neighs/atom = 204.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.408627540114, Press = -0.0700766192222926 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 272.46933 -11750.982 0 -11610.139 -1072.9576 68537.012 67000 274.27014 -11756.783 0 -11615.01 -306.6052 68463.095 Loop time of 311.123 on 1 procs for 1000 steps with 4000 atoms Performance: 0.278 ns/day, 86.423 hours/ns, 3.214 timesteps/s 47.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.79 | 306.79 | 306.79 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85344 | 0.85344 | 0.85344 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.5703 | 2.5703 | 2.5703 | 0.0 | 0.83 Other | | 0.9057 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817195 ave 817195 max 817195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817195 Ave neighs/atom = 204.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404622130979, Press = 0.364652459358588 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 274.27014 -11756.783 0 -11615.01 -306.6052 68463.095 68000 268.08045 -11758.522 0 -11619.948 505.94155 68397.283 Loop time of 304.113 on 1 procs for 1000 steps with 4000 atoms Performance: 0.284 ns/day, 84.476 hours/ns, 3.288 timesteps/s 48.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.79 | 299.79 | 299.79 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1819 | 1.1819 | 1.1819 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 2.5727 | 2.5727 | 2.5727 | 0.0 | 0.85 Other | | 0.5718 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817423 ave 817423 max 817423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817423 Ave neighs/atom = 204.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.382753103875, Press = 0.236029150977885 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 268.08045 -11758.522 0 -11619.948 505.94155 68397.283 69000 271.42067 -11755.468 0 -11615.168 784.39076 68391.073 Loop time of 299.544 on 1 procs for 1000 steps with 4000 atoms Performance: 0.288 ns/day, 83.207 hours/ns, 3.338 timesteps/s 49.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 295.97 | 295.97 | 295.97 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66889 | 0.66889 | 0.66889 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.5636 | 2.5636 | 2.5636 | 0.0 | 0.86 Other | | 0.3439 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817766 ave 817766 max 817766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817766 Ave neighs/atom = 204.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.375829078839, Press = -0.0384090395085184 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 271.42067 -11755.468 0 -11615.168 784.39076 68391.073 70000 279.04406 -11755.88 0 -11611.639 -570.94076 68487.856 Loop time of 285.88 on 1 procs for 1000 steps with 4000 atoms Performance: 0.302 ns/day, 79.411 hours/ns, 3.498 timesteps/s 51.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.63 | 282.63 | 282.63 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82795 | 0.82795 | 0.82795 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.9925 | 1.9925 | 1.9925 | 0.0 | 0.70 Other | | 0.4329 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817785 ave 817785 max 817785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817785 Ave neighs/atom = 204.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.385086213856, Press = -0.534021117605597 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 279.04406 -11755.88 0 -11611.639 -570.94076 68487.856 71000 272.39182 -11757.773 0 -11616.971 -1754.2432 68560.107 Loop time of 280.592 on 1 procs for 1000 steps with 4000 atoms Performance: 0.308 ns/day, 77.942 hours/ns, 3.564 timesteps/s 52.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.39 | 277.39 | 277.39 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72273 | 0.72273 | 0.72273 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.0246 | 2.0246 | 2.0246 | 0.0 | 0.72 Other | | 0.4575 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817456 ave 817456 max 817456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817456 Ave neighs/atom = 204.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397478909802, Press = -0.126903858894373 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 272.39182 -11757.773 0 -11616.971 -1754.2432 68560.107 72000 274.17704 -11753.609 0 -11611.884 -540.61526 68492.057 Loop time of 289.743 on 1 procs for 1000 steps with 4000 atoms Performance: 0.298 ns/day, 80.484 hours/ns, 3.451 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.23 | 286.23 | 286.23 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96962 | 0.96962 | 0.96962 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.1609 | 2.1609 | 2.1609 | 0.0 | 0.75 Other | | 0.3824 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817451 ave 817451 max 817451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817451 Ave neighs/atom = 204.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404276827994, Press = 0.308987770155201 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 274.17704 -11753.609 0 -11611.884 -540.61526 68492.057 73000 276.23342 -11756.64 0 -11613.851 17.300321 68444.364 Loop time of 275.023 on 1 procs for 1000 steps with 4000 atoms Performance: 0.314 ns/day, 76.395 hours/ns, 3.636 timesteps/s 54.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.51 | 272.51 | 272.51 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49845 | 0.49845 | 0.49845 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.7128 | 1.7128 | 1.7128 | 0.0 | 0.62 Other | | 0.2992 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817446 ave 817446 max 817446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817446 Ave neighs/atom = 204.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392192294192, Press = 0.44179885131943 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 276.23342 -11756.64 0 -11613.851 17.300321 68444.364 74000 274.97907 -11760.004 0 -11617.864 837.39839 68373.764 Loop time of 276.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.313 ns/day, 76.767 hours/ns, 3.618 timesteps/s 53.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.48 | 273.48 | 273.48 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74855 | 0.74855 | 0.74855 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.7876 | 1.7876 | 1.7876 | 0.0 | 0.65 Other | | 0.3448 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817504 ave 817504 max 817504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817504 Ave neighs/atom = 204.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.375937475035, Press = 0.25604297154371 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 274.97907 -11760.004 0 -11617.864 837.39839 68373.764 75000 274.29916 -11755.646 0 -11613.858 567.85661 68408.652 Loop time of 286.584 on 1 procs for 1000 steps with 4000 atoms Performance: 0.301 ns/day, 79.607 hours/ns, 3.489 timesteps/s 51.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 283.08 | 283.08 | 283.08 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34402 | 0.34402 | 0.34402 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 2.5737 | 2.5737 | 2.5737 | 0.0 | 0.90 Other | | 0.5843 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817935 ave 817935 max 817935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817935 Ave neighs/atom = 204.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.375489538378, Press = -0.27167619300568 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 274.29916 -11755.646 0 -11613.858 567.85661 68408.652 76000 263.08615 -11757.807 0 -11621.815 -323.91466 68455.789 Loop time of 266.95 on 1 procs for 1000 steps with 4000 atoms Performance: 0.324 ns/day, 74.153 hours/ns, 3.746 timesteps/s 56.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.13 | 264.13 | 264.13 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78001 | 0.78001 | 0.78001 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.4591 | 1.4591 | 1.4591 | 0.0 | 0.55 Other | | 0.5801 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817924 ave 817924 max 817924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817924 Ave neighs/atom = 204.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.361758957637, Press = -0.133730103366625 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 263.08615 -11757.807 0 -11621.815 -323.91466 68455.789 77000 275.38249 -11758.208 0 -11615.86 -337.26937 68461.357 Loop time of 274.142 on 1 procs for 1000 steps with 4000 atoms Performance: 0.315 ns/day, 76.150 hours/ns, 3.648 timesteps/s 54.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.41 | 270.41 | 270.41 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90326 | 0.90326 | 0.90326 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.1599 | 2.1599 | 2.1599 | 0.0 | 0.79 Other | | 0.6669 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817820 ave 817820 max 817820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817820 Ave neighs/atom = 204.455 Neighbor list builds = 0 Dangerous builds = 0 68442.0045663824 ALL DONE Total wall time: 8:38:02