LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.086 4.086 4.086 Created orthogonal box = (0 0 0) to (40.86 40.86 40.86) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.00431 ghost atom cutoff = 7.00431 binsize = 3.50215, bins = 12 12 12 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) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -11869.776 0 -11728.581 2211.2517 68217.392 1000 281.37364 -11728.134 0 -11582.689 -539.38393 69742.085 Loop time of 11.8792 on 1 procs for 1000 steps with 4000 atoms Performance: 7.273 ns/day, 3.300 hours/ns, 84.181 timesteps/s 41.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.38 | 11.38 | 11.38 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091891 | 0.091891 | 0.091891 | 0.0 | 0.77 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.39094 | 0.39094 | 0.39094 | 0.0 | 3.29 Other | | 0.01632 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182352 ave 182352 max 182352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182352 Ave neighs/atom = 45.588 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) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 281.37364 -11728.134 0 -11582.689 -539.38393 69742.085 2000 271.25091 -11736.662 0 -11596.449 147.62583 69634.495 Loop time of 11.7086 on 1 procs for 1000 steps with 4000 atoms Performance: 7.379 ns/day, 3.252 hours/ns, 85.407 timesteps/s 39.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.278 | 11.278 | 11.278 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058594 | 0.058594 | 0.058594 | 0.0 | 0.50 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.3339 | 0.3339 | 0.3339 | 0.0 | 2.85 Other | | 0.03811 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187134 ave 187134 max 187134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187134 Ave neighs/atom = 46.7835 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) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 271.25091 -11736.662 0 -11596.449 147.62583 69634.495 3000 272.67999 -11731.564 0 -11590.613 -724.58446 69728.145 Loop time of 11.2151 on 1 procs for 1000 steps with 4000 atoms Performance: 7.704 ns/day, 3.115 hours/ns, 89.165 timesteps/s 41.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.83 | 10.83 | 10.83 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0512 | 0.0512 | 0.0512 | 0.0 | 0.46 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.30853 | 0.30853 | 0.30853 | 0.0 | 2.75 Other | | 0.02549 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187138 ave 187138 max 187138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187138 Ave neighs/atom = 46.7845 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) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 272.67999 -11731.564 0 -11590.613 -724.58446 69728.145 4000 269.33877 -11733.585 0 -11594.361 1236.389 69600.715 Loop time of 11.5418 on 1 procs for 1000 steps with 4000 atoms Performance: 7.486 ns/day, 3.206 hours/ns, 86.642 timesteps/s 39.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.112 | 11.112 | 11.112 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060101 | 0.060101 | 0.060101 | 0.0 | 0.52 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.31377 | 0.31377 | 0.31377 | 0.0 | 2.72 Other | | 0.056 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187027 ave 187027 max 187027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187027 Ave neighs/atom = 46.7567 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) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 269.33877 -11733.585 0 -11594.361 1236.389 69600.715 5000 267.55007 -11732.86 0 -11594.561 -394.81638 69689.459 Loop time of 9.09002 on 1 procs for 1000 steps with 4000 atoms Performance: 9.505 ns/day, 2.525 hours/ns, 110.011 timesteps/s 47.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8523 | 8.8523 | 8.8523 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022473 | 0.022473 | 0.022473 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17783 | 0.17783 | 0.17783 | 0.0 | 1.96 Other | | 0.03741 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187280 ave 187280 max 187280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187280 Ave neighs/atom = 46.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.505645920546, Press = 350.683286563481 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 267.55007 -11732.86 0 -11594.561 -394.81638 69689.459 6000 274.90463 -11743.601 0 -11611.497 1910.7241 69471.331 Loop time of 10.1076 on 1 procs for 1000 steps with 4000 atoms Performance: 8.548 ns/day, 2.808 hours/ns, 98.935 timesteps/s 46.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7397 | 9.7397 | 9.7397 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037337 | 0.037337 | 0.037337 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29794 | 0.29794 | 0.29794 | 0.0 | 2.95 Other | | 0.03258 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187073 ave 187073 max 187073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187073 Ave neighs/atom = 46.7683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.813135370756, Press = 24.5965470210087 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 255.56274 -11743.601 0 -11611.497 1910.7241 69471.331 7000 250.46018 -11743.384 0 -11613.918 1445.6854 69493.823 Loop time of 9.65834 on 1 procs for 1000 steps with 4000 atoms Performance: 8.946 ns/day, 2.683 hours/ns, 103.537 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.384 | 9.384 | 9.384 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042732 | 0.042732 | 0.042732 | 0.0 | 0.44 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20885 | 0.20885 | 0.20885 | 0.0 | 2.16 Other | | 0.02275 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187249 ave 187249 max 187249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187249 Ave neighs/atom = 46.8122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.040764419168, Press = 1.09383973636066 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 250.46018 -11743.384 0 -11613.918 1445.6854 69493.823 8000 252.62673 -11742.259 0 -11611.673 -92.016144 69589.195 Loop time of 9.31298 on 1 procs for 1000 steps with 4000 atoms Performance: 9.277 ns/day, 2.587 hours/ns, 107.377 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 | 8.9743 | 8.9743 | 8.9743 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061076 | 0.061076 | 0.061076 | 0.0 | 0.66 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.24605 | 0.24605 | 0.24605 | 0.0 | 2.64 Other | | 0.03152 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187366 ave 187366 max 187366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187366 Ave neighs/atom = 46.8415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.247929588757, Press = 12.3282895620255 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 275.75086 -11732.558 0 -11590.019 -114.72849 69680.602 9000 270.93531 -11735.464 0 -11595.414 509.99798 69621.226 Loop time of 9.34022 on 1 procs for 1000 steps with 4000 atoms Performance: 9.250 ns/day, 2.595 hours/ns, 107.064 timesteps/s 52.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0627 | 9.0627 | 9.0627 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030241 | 0.030241 | 0.030241 | 0.0 | 0.32 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.22103 | 0.22103 | 0.22103 | 0.0 | 2.37 Other | | 0.02622 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187211 ave 187211 max 187211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187211 Ave neighs/atom = 46.8028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.062445201784, Press = -0.293311841967836 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 270.93531 -11735.464 0 -11595.414 509.99798 69621.226 10000 274.57278 -11733.337 0 -11591.407 668.15087 69634.373 Loop time of 7.63208 on 1 procs for 1000 steps with 4000 atoms Performance: 11.321 ns/day, 2.120 hours/ns, 131.026 timesteps/s 60.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3166 | 7.3166 | 7.3166 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030005 | 0.030005 | 0.030005 | 0.0 | 0.39 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.24404 | 0.24404 | 0.24404 | 0.0 | 3.20 Other | | 0.04146 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187221 ave 187221 max 187221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187221 Ave neighs/atom = 46.8053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.648767706442, Press = -0.0337654173511501 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 274.57278 -11733.337 0 -11591.407 668.15087 69634.373 11000 270.98542 -11733.954 0 -11593.879 91.188532 69659.822 Loop time of 10.3266 on 1 procs for 1000 steps with 4000 atoms Performance: 8.367 ns/day, 2.868 hours/ns, 96.837 timesteps/s 52.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9053 | 9.9053 | 9.9053 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065298 | 0.065298 | 0.065298 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29935 | 0.29935 | 0.29935 | 0.0 | 2.90 Other | | 0.05662 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187238 ave 187238 max 187238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187238 Ave neighs/atom = 46.8095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.75467811747, Press = 0.192366490138429 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 270.98542 -11733.954 0 -11593.879 91.188532 69659.822 12000 277.70007 -11735.46 0 -11591.914 -563.63448 69681.22 Loop time of 9.37368 on 1 procs for 1000 steps with 4000 atoms Performance: 9.217 ns/day, 2.604 hours/ns, 106.682 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 | 8.9509 | 8.9509 | 8.9509 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065179 | 0.065179 | 0.065179 | 0.0 | 0.70 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.31523 | 0.31523 | 0.31523 | 0.0 | 3.36 Other | | 0.04236 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187304 ave 187304 max 187304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187304 Ave neighs/atom = 46.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.856556112626, Press = -0.145497048438677 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 277.70007 -11735.46 0 -11591.914 -563.63448 69681.22 13000 269.49311 -11739.728 0 -11600.424 681.90453 69575.272 Loop time of 10.2145 on 1 procs for 1000 steps with 4000 atoms Performance: 8.459 ns/day, 2.837 hours/ns, 97.900 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 | 9.8177 | 9.8177 | 9.8177 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051938 | 0.051938 | 0.051938 | 0.0 | 0.51 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.30349 | 0.30349 | 0.30349 | 0.0 | 2.97 Other | | 0.04138 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187139 ave 187139 max 187139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187139 Ave neighs/atom = 46.7848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.640741156611, Press = 2.28859867031757 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 269.49311 -11739.728 0 -11600.424 681.90453 69575.272 14000 276.72717 -11732.557 0 -11589.513 594.68207 69641.245 Loop time of 8.58576 on 1 procs for 1000 steps with 4000 atoms Performance: 10.063 ns/day, 2.385 hours/ns, 116.472 timesteps/s 58.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1757 | 8.1757 | 8.1757 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049542 | 0.049542 | 0.049542 | 0.0 | 0.58 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.27976 | 0.27976 | 0.27976 | 0.0 | 3.26 Other | | 0.08076 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187261 ave 187261 max 187261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187261 Ave neighs/atom = 46.8152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.587354364257, Press = 6.43360140687689 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 276.72717 -11732.557 0 -11589.513 594.68207 69641.245 15000 272.06287 -11733.807 0 -11593.175 -1133.9862 69723.724 Loop time of 10.1437 on 1 procs for 1000 steps with 4000 atoms Performance: 8.518 ns/day, 2.818 hours/ns, 98.583 timesteps/s 48.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6117 | 9.6117 | 9.6117 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12722 | 0.12722 | 0.12722 | 0.0 | 1.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.33609 | 0.33609 | 0.33609 | 0.0 | 3.31 Other | | 0.06869 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187248 ave 187248 max 187248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187248 Ave neighs/atom = 46.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.673168659902, Press = -1.10594256528715 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 272.06287 -11733.807 0 -11593.175 -1133.9862 69723.724 16000 269.664 -11735.832 0 -11596.44 -213.66034 69657.921 Loop time of 8.45861 on 1 procs for 1000 steps with 4000 atoms Performance: 10.214 ns/day, 2.350 hours/ns, 118.223 timesteps/s 56.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0906 | 8.0906 | 8.0906 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078359 | 0.078359 | 0.078359 | 0.0 | 0.93 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.24899 | 0.24899 | 0.24899 | 0.0 | 2.94 Other | | 0.04068 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187115 ave 187115 max 187115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187115 Ave neighs/atom = 46.7788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.70937596132, Press = 2.05409079287115 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 269.664 -11735.832 0 -11596.44 -213.66034 69657.921 17000 271.54789 -11731.573 0 -11591.207 82.092204 69676.874 Loop time of 9.2303 on 1 procs for 1000 steps with 4000 atoms Performance: 9.360 ns/day, 2.564 hours/ns, 108.339 timesteps/s 51.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6855 | 8.6855 | 8.6855 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11561 | 0.11561 | 0.11561 | 0.0 | 1.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.37024 | 0.37024 | 0.37024 | 0.0 | 4.01 Other | | 0.05897 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187122 ave 187122 max 187122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187122 Ave neighs/atom = 46.7805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.675531281369, Press = 1.32307777378597 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 271.54789 -11731.573 0 -11591.207 82.092204 69676.874 18000 276.14248 -11738.175 0 -11595.434 1944.5343 69521.296 Loop time of 10.1904 on 1 procs for 1000 steps with 4000 atoms Performance: 8.479 ns/day, 2.831 hours/ns, 98.132 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 | 9.7387 | 9.7387 | 9.7387 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071066 | 0.071066 | 0.071066 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.33188 | 0.33188 | 0.33188 | 0.0 | 3.26 Other | | 0.04875 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187214 ave 187214 max 187214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187214 Ave neighs/atom = 46.8035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.718975353878, Press = 2.4431130547996 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 276.14248 -11738.175 0 -11595.434 1944.5343 69521.296 19000 273.73785 -11731.125 0 -11589.627 -518.28979 69714.21 Loop time of 12.0625 on 1 procs for 1000 steps with 4000 atoms Performance: 7.163 ns/day, 3.351 hours/ns, 82.902 timesteps/s 42.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.417 | 11.417 | 11.417 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14757 | 0.14757 | 0.14757 | 0.0 | 1.22 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.42584 | 0.42584 | 0.42584 | 0.0 | 3.53 Other | | 0.07244 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187272 ave 187272 max 187272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187272 Ave neighs/atom = 46.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.77865888721, Press = 1.64494716999824 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 273.73785 -11731.125 0 -11589.627 -518.28979 69714.21 20000 269.48852 -11730.974 0 -11591.672 1374.2272 69613.246 Loop time of 10.5367 on 1 procs for 1000 steps with 4000 atoms Performance: 8.200 ns/day, 2.927 hours/ns, 94.906 timesteps/s 44.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.104 | 10.104 | 10.104 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060256 | 0.060256 | 0.060256 | 0.0 | 0.57 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.33404 | 0.33404 | 0.33404 | 0.0 | 3.17 Other | | 0.03836 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187142 ave 187142 max 187142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187142 Ave neighs/atom = 46.7855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.783941472698, Press = 1.83065439911614 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 269.48852 -11730.974 0 -11591.672 1374.2272 69613.246 21000 269.6892 -11733.93 0 -11594.524 -141.41941 69665.893 Loop time of 10.9775 on 1 procs for 1000 steps with 4000 atoms Performance: 7.871 ns/day, 3.049 hours/ns, 91.096 timesteps/s 42.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.641 | 10.641 | 10.641 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051988 | 0.051988 | 0.051988 | 0.0 | 0.47 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.26093 | 0.26093 | 0.26093 | 0.0 | 2.38 Other | | 0.02385 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187344 ave 187344 max 187344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187344 Ave neighs/atom = 46.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.879576634055, Press = 0.532297862954121 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 269.6892 -11733.93 0 -11594.524 -141.41941 69665.893 22000 276.55242 -11731.735 0 -11588.782 294.31305 69669.206 Loop time of 12.2583 on 1 procs for 1000 steps with 4000 atoms Performance: 7.048 ns/day, 3.405 hours/ns, 81.577 timesteps/s 36.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.759 | 11.759 | 11.759 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071017 | 0.071017 | 0.071017 | 0.0 | 0.58 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.35014 | 0.35014 | 0.35014 | 0.0 | 2.86 Other | | 0.07829 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187158 ave 187158 max 187158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187158 Ave neighs/atom = 46.7895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.868828919318, Press = 3.16269054419076 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 276.55242 -11731.735 0 -11588.782 294.31305 69669.206 23000 273.94292 -11734.838 0 -11593.234 625.99456 69622.715 Loop time of 12.1559 on 1 procs for 1000 steps with 4000 atoms Performance: 7.108 ns/day, 3.377 hours/ns, 82.265 timesteps/s 37.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.745 | 11.745 | 11.745 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042711 | 0.042711 | 0.042711 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.33207 | 0.33207 | 0.33207 | 0.0 | 2.73 Other | | 0.03657 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187192 ave 187192 max 187192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187192 Ave neighs/atom = 46.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.879280369414, Press = 1.34522451709405 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 273.94292 -11734.838 0 -11593.234 625.99456 69622.715 24000 271.26252 -11731.997 0 -11591.778 -602.81582 69711.995 Loop time of 10.8125 on 1 procs for 1000 steps with 4000 atoms Performance: 7.991 ns/day, 3.003 hours/ns, 92.485 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 | 10.384 | 10.384 | 10.384 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061996 | 0.061996 | 0.061996 | 0.0 | 0.57 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.31372 | 0.31372 | 0.31372 | 0.0 | 2.90 Other | | 0.05276 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187211 ave 187211 max 187211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187211 Ave neighs/atom = 46.8028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.92551373988, Press = -0.0770255538777197 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 271.26252 -11731.997 0 -11591.778 -602.81582 69711.995 25000 277.00109 -11736.305 0 -11593.12 -708.60608 69683.715 Loop time of 11.0289 on 1 procs for 1000 steps with 4000 atoms Performance: 7.834 ns/day, 3.064 hours/ns, 90.671 timesteps/s 41.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.58 | 10.58 | 10.58 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048568 | 0.048568 | 0.048568 | 0.0 | 0.0 | 0.67 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.45337 | 0.45337 | 0.45337 | 0.0 | 3.51 Other | | 0.04468 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187164 ave 187164 max 187164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187164 Ave neighs/atom = 46.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.969438893867, Press = 0.57553881228206 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 249.94216 -11744.624 0 -11615.426 -58.130819 69566.933 26000 254.18086 -11744.435 0 -11613.046 -925.21849 69618.506 Loop time of 12.2369 on 1 procs for 1000 steps with 4000 atoms Performance: 7.061 ns/day, 3.399 hours/ns, 81.720 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 | 11.78 | 11.78 | 11.78 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031301 | 0.031301 | 0.031301 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35717 | 0.35717 | 0.35717 | 0.0 | 2.92 Other | | 0.06842 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187050 ave 187050 max 187050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187050 Ave neighs/atom = 46.7625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.995039646849, Press = 1.79226744187865 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 254.18086 -11744.435 0 -11613.046 -925.21849 69618.506 27000 251.10837 -11746.088 0 -11616.288 719.1425 69511.252 Loop time of 12.6516 on 1 procs for 1000 steps with 4000 atoms Performance: 6.829 ns/day, 3.514 hours/ns, 79.041 timesteps/s 42.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.061 | 12.061 | 12.061 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15434 | 0.15434 | 0.15434 | 0.0 | 1.22 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.36802 | 0.36802 | 0.36802 | 0.0 | 2.91 Other | | 0.06799 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187045 ave 187045 max 187045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187045 Ave neighs/atom = 46.7612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.017517518824, Press = 2.48924908473596 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 251.10837 -11746.088 0 -11616.288 719.1425 69511.252 28000 253.48244 -11742.278 0 -11611.25 643.37532 69549.6 Loop time of 12.4185 on 1 procs for 1000 steps with 4000 atoms Performance: 6.957 ns/day, 3.450 hours/ns, 80.525 timesteps/s 41.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.814 | 11.814 | 11.814 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047345 | 0.047345 | 0.047345 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.45667 | 0.45667 | 0.45667 | 0.0 | 3.68 Other | | 0.09996 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187115 ave 187115 max 187115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187115 Ave neighs/atom = 46.7788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.040400453847, Press = 0.605735380694975 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 253.48244 -11742.278 0 -11611.25 643.37532 69549.6 29000 253.52984 -11748.03 0 -11616.977 -277.75847 69552.244 Loop time of 11.7587 on 1 procs for 1000 steps with 4000 atoms Performance: 7.348 ns/day, 3.266 hours/ns, 85.043 timesteps/s 43.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.334 | 11.334 | 11.334 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13241 | 0.13241 | 0.13241 | 0.0 | 1.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23634 | 0.23634 | 0.23634 | 0.0 | 2.01 Other | | 0.05551 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187227 ave 187227 max 187227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187227 Ave neighs/atom = 46.8068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.989125216083, Press = 0.211341968135101 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 253.52984 -11748.03 0 -11616.977 -277.75847 69552.244 30000 253.75312 -11741.387 0 -11610.219 -236.15938 69602.747 Loop time of 12.3769 on 1 procs for 1000 steps with 4000 atoms Performance: 6.981 ns/day, 3.438 hours/ns, 80.796 timesteps/s 38.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.899 | 11.899 | 11.899 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05669 | 0.05669 | 0.05669 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.36352 | 0.36352 | 0.36352 | 0.0 | 2.94 Other | | 0.05809 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187116 ave 187116 max 187116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187116 Ave neighs/atom = 46.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.95565000028, Press = 0.823672431889735 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 300000 290.87215 -11725.785 0 -11575.429 -1290.1415 69807.619 31000 296.89688 -11718.678 0 -11565.209 -1029.5009 69854.581 Loop time of 14.0107 on 1 procs for 1000 steps with 4000 atoms Performance: 6.167 ns/day, 3.892 hours/ns, 71.374 timesteps/s 35.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.382 | 13.382 | 13.382 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12902 | 0.12902 | 0.12902 | 0.0 | 0.92 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.37672 | 0.37672 | 0.37672 | 0.0 | 2.69 Other | | 0.1234 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187275 ave 187275 max 187275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187275 Ave neighs/atom = 46.8188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.762413066297, Press = 0.506376399662687 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 296.89688 -11718.678 0 -11565.209 -1029.5009 69854.581 32000 289.56939 -11725.147 0 -11575.465 -1069.6577 69798.273 Loop time of 13.5669 on 1 procs for 1000 steps with 4000 atoms Performance: 6.368 ns/day, 3.769 hours/ns, 73.709 timesteps/s 36.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.959 | 12.959 | 12.959 | 0.0 | 95.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15936 | 0.15936 | 0.15936 | 0.0 | 1.17 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.39256 | 0.39256 | 0.39256 | 0.0 | 2.89 Other | | 0.0563 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187068 ave 187068 max 187068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187068 Ave neighs/atom = 46.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.809685102349, Press = -1.04280027104228 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 289.56939 -11725.147 0 -11575.465 -1069.6577 69798.273 33000 294.22918 -11721.185 0 -11569.095 609.76263 69736.122 Loop time of 10.5892 on 1 procs for 1000 steps with 4000 atoms Performance: 8.159 ns/day, 2.941 hours/ns, 94.436 timesteps/s 44.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.195 | 10.195 | 10.195 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12754 | 0.12754 | 0.12754 | 0.0 | 1.20 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.22791 | 0.22791 | 0.22791 | 0.0 | 2.15 Other | | 0.03892 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187045 ave 187045 max 187045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187045 Ave neighs/atom = 46.7612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819817293641, Press = 0.394146983895665 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 294.22918 -11721.185 0 -11569.095 609.76263 69736.122 34000 289.00474 -11723.314 0 -11573.924 -149.85483 69763.454 Loop time of 10.7496 on 1 procs for 1000 steps with 4000 atoms Performance: 8.037 ns/day, 2.986 hours/ns, 93.026 timesteps/s 46.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.278 | 10.278 | 10.278 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066754 | 0.066754 | 0.066754 | 0.0 | 0.62 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.31751 | 0.31751 | 0.31751 | 0.0 | 2.95 Other | | 0.087 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187363 ave 187363 max 187363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187363 Ave neighs/atom = 46.8407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86438708958, Press = -0.861905435140726 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 289.00474 -11723.314 0 -11573.924 -149.85483 69763.454 35000 293.77894 -11722.114 0 -11570.257 1095.8415 69706.062 Loop time of 12.7925 on 1 procs for 1000 steps with 4000 atoms Performance: 6.754 ns/day, 3.553 hours/ns, 78.171 timesteps/s 39.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.342 | 12.342 | 12.342 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11027 | 0.11027 | 0.11027 | 0.0 | 0.86 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.27118 | 0.27118 | 0.27118 | 0.0 | 2.12 Other | | 0.06896 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187211 ave 187211 max 187211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187211 Ave neighs/atom = 46.8028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.927784046323, Press = 0.962508625272861 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 293.77894 -11722.114 0 -11570.257 1095.8415 69706.062 36000 287.28949 -11721.044 0 -11572.54 -796.80605 69818.369 Loop time of 11.5404 on 1 procs for 1000 steps with 4000 atoms Performance: 7.487 ns/day, 3.206 hours/ns, 86.652 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 | 11.169 | 11.169 | 11.169 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073845 | 0.073845 | 0.073845 | 0.0 | 0.64 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24596 | 0.24596 | 0.24596 | 0.0 | 2.13 Other | | 0.05153 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187326 ave 187326 max 187326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187326 Ave neighs/atom = 46.8315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.876753346071, Press = 0.0950674412277809 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 287.28949 -11721.044 0 -11572.54 -796.80605 69818.369 37000 289.75472 -11726.176 0 -11576.399 -947.26343 69787.107 Loop time of 10.2546 on 1 procs for 1000 steps with 4000 atoms Performance: 8.425 ns/day, 2.849 hours/ns, 97.517 timesteps/s 48.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8763 | 9.8763 | 9.8763 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074749 | 0.074749 | 0.074749 | 0.0 | 0.73 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.27181 | 0.27181 | 0.27181 | 0.0 | 2.65 Other | | 0.03175 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187191 ave 187191 max 187191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187191 Ave neighs/atom = 46.7978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87141049175, Press = -0.719345201540037 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 289.75472 -11726.176 0 -11576.399 -947.26343 69787.107 38000 293.81916 -11724.179 0 -11572.3 537.11373 69724.665 Loop time of 10.5074 on 1 procs for 1000 steps with 4000 atoms Performance: 8.223 ns/day, 2.919 hours/ns, 95.171 timesteps/s 47.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.102 | 10.102 | 10.102 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10335 | 0.10335 | 0.10335 | 0.0 | 0.98 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.23993 | 0.23993 | 0.23993 | 0.0 | 2.28 Other | | 0.06253 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187012 ave 187012 max 187012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187012 Ave neighs/atom = 46.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.809247105354, Press = 0.300488212367791 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 293.81916 -11724.179 0 -11572.3 537.11373 69724.665 39000 291.01412 -11724.835 0 -11574.407 -151.88698 69754.707 Loop time of 8.99433 on 1 procs for 1000 steps with 4000 atoms Performance: 9.606 ns/day, 2.498 hours/ns, 111.181 timesteps/s 53.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5751 | 8.5751 | 8.5751 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082637 | 0.082637 | 0.082637 | 0.0 | 0.92 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.24527 | 0.24527 | 0.24527 | 0.0 | 2.73 Other | | 0.09128 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187253 ave 187253 max 187253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187253 Ave neighs/atom = 46.8132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.809815863308, Press = 0.574080254486017 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 291.01412 -11724.835 0 -11574.407 -151.88698 69754.707 40000 292.38525 -11725.682 0 -11574.545 735.68354 69701.096 Loop time of 9.61808 on 1 procs for 1000 steps with 4000 atoms Performance: 8.983 ns/day, 2.672 hours/ns, 103.971 timesteps/s 56.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1725 | 9.1725 | 9.1725 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071117 | 0.071117 | 0.071117 | 0.0 | 0.74 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.31698 | 0.31698 | 0.31698 | 0.0 | 3.30 Other | | 0.05749 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187264 ave 187264 max 187264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187264 Ave neighs/atom = 46.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860641714514, Press = 0.531038032990928 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 292.38525 -11725.682 0 -11574.545 735.68354 69701.096 41000 291.88317 -11720.792 0 -11569.914 983.80351 69726.028 Loop time of 11.2906 on 1 procs for 1000 steps with 4000 atoms Performance: 7.652 ns/day, 3.136 hours/ns, 88.569 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.771 | 10.771 | 10.771 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090757 | 0.090757 | 0.090757 | 0.0 | 0.80 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.3448 | 0.3448 | 0.3448 | 0.0 | 3.05 Other | | 0.08442 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187172 ave 187172 max 187172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187172 Ave neighs/atom = 46.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.876404912514, Press = 0.947722756539952 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 291.88317 -11720.792 0 -11569.914 983.80351 69726.028 42000 290.90403 -11725.539 0 -11575.167 -1024.6941 69792.158 Loop time of 10.8095 on 1 procs for 1000 steps with 4000 atoms Performance: 7.993 ns/day, 3.003 hours/ns, 92.512 timesteps/s 56.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.376 | 10.376 | 10.376 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068188 | 0.068188 | 0.068188 | 0.0 | 0.63 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.26325 | 0.26325 | 0.26325 | 0.0 | 2.44 Other | | 0.1023 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187300 ave 187300 max 187300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187300 Ave neighs/atom = 46.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85435554848, Press = 0.296274073833464 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 290.90403 -11725.539 0 -11575.167 -1024.6941 69792.158 43000 295.70174 -11725.438 0 -11572.586 -607.80273 69775.995 Loop time of 7.14053 on 1 procs for 1000 steps with 4000 atoms Performance: 12.100 ns/day, 1.983 hours/ns, 140.046 timesteps/s 74.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7889 | 6.7889 | 6.7889 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092729 | 0.092729 | 0.092729 | 0.0 | 1.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20461 | 0.20461 | 0.20461 | 0.0 | 2.87 Other | | 0.05431 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187152 ave 187152 max 187152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187152 Ave neighs/atom = 46.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88859416549, Press = -0.361397544743483 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 295.70174 -11725.438 0 -11572.586 -607.80273 69775.995 44000 294.16908 -11722.701 0 -11570.642 -1031.0243 69824.256 Loop time of 7.31524 on 1 procs for 1000 steps with 4000 atoms Performance: 11.811 ns/day, 2.032 hours/ns, 136.701 timesteps/s 68.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9456 | 6.9456 | 6.9456 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09518 | 0.09518 | 0.09518 | 0.0 | 1.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23626 | 0.23626 | 0.23626 | 0.0 | 3.23 Other | | 0.03816 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187140 ave 187140 max 187140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187140 Ave neighs/atom = 46.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.917182337203, Press = -0.195723343612041 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 294.16908 -11722.701 0 -11570.642 -1031.0243 69824.256 45000 288.45762 -11719.633 0 -11570.526 20.540193 69787.164 Loop time of 9.54013 on 1 procs for 1000 steps with 4000 atoms Performance: 9.056 ns/day, 2.650 hours/ns, 104.820 timesteps/s 55.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1446 | 9.1446 | 9.1446 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055064 | 0.055064 | 0.055064 | 0.0 | 0.58 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28301 | 0.28301 | 0.28301 | 0.0 | 2.97 Other | | 0.05738 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187213 ave 187213 max 187213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187213 Ave neighs/atom = 46.8032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.926946147383, Press = 0.167270673171195 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 288.45762 -11719.633 0 -11570.526 20.540193 69787.164 46000 292.57903 -11724.866 0 -11573.629 227.21413 69738.028 Loop time of 9.79882 on 1 procs for 1000 steps with 4000 atoms Performance: 8.817 ns/day, 2.722 hours/ns, 102.053 timesteps/s 57.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.408 | 9.408 | 9.408 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07633 | 0.07633 | 0.07633 | 0.0 | 0.78 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26692 | 0.26692 | 0.26692 | 0.0 | 2.72 Other | | 0.04751 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187181 ave 187181 max 187181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187181 Ave neighs/atom = 46.7953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.935653082446, Press = 0.545162099020038 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 292.57903 -11724.866 0 -11573.629 227.21413 69738.028 47000 287.82508 -11719.786 0 -11571.006 -1921.7464 69892.306 Loop time of 13.7826 on 1 procs for 1000 steps with 4000 atoms Performance: 6.269 ns/day, 3.828 hours/ns, 72.555 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.13 | 13.13 | 13.13 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12455 | 0.12455 | 0.12455 | 0.0 | 0.90 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.31431 | 0.31431 | 0.31431 | 0.0 | 2.28 Other | | 0.2137 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187175 ave 187175 max 187175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187175 Ave neighs/atom = 46.7938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.930919291201, Press = 0.325016310232109 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 287.82508 -11719.786 0 -11571.006 -1921.7464 69892.306 48000 297.81527 -11725.823 0 -11571.879 -787.15945 69781.153 Loop time of 9.00904 on 1 procs for 1000 steps with 4000 atoms Performance: 9.590 ns/day, 2.503 hours/ns, 111.000 timesteps/s 58.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5727 | 8.5727 | 8.5727 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067994 | 0.067994 | 0.067994 | 0.0 | 0.75 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.27597 | 0.27597 | 0.27597 | 0.0 | 3.06 Other | | 0.09229 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187187 ave 187187 max 187187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187187 Ave neighs/atom = 46.7968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.947861491657, Press = -0.794893492118769 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 297.81527 -11725.823 0 -11571.879 -787.15945 69781.153 49000 291.20947 -11726.349 0 -11575.82 371.99262 69712.902 Loop time of 9.43023 on 1 procs for 1000 steps with 4000 atoms Performance: 9.162 ns/day, 2.620 hours/ns, 106.042 timesteps/s 57.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0216 | 9.0216 | 9.0216 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067746 | 0.067746 | 0.067746 | 0.0 | 0.72 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.23514 | 0.23514 | 0.23514 | 0.0 | 2.49 Other | | 0.1058 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187240 ave 187240 max 187240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187240 Ave neighs/atom = 46.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903922696954, Press = -0.272920500244292 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 291.20947 -11726.349 0 -11575.82 371.99262 69712.902 50000 296.46257 -11723.745 0 -11570.5 559.95929 69726.126 Loop time of 9.66185 on 1 procs for 1000 steps with 4000 atoms Performance: 8.942 ns/day, 2.684 hours/ns, 103.500 timesteps/s 59.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1924 | 9.1924 | 9.1924 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11987 | 0.11987 | 0.11987 | 0.0 | 1.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29671 | 0.29671 | 0.29671 | 0.0 | 3.07 Other | | 0.05284 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187253 ave 187253 max 187253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187253 Ave neighs/atom = 46.8132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.877126927269, Press = 0.906463388567795 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 296.46257 -11723.745 0 -11570.5 559.95929 69726.126 51000 290.54922 -11727.135 0 -11576.947 567.14163 69696.439 Loop time of 9.52187 on 1 procs for 1000 steps with 4000 atoms Performance: 9.074 ns/day, 2.645 hours/ns, 105.021 timesteps/s 60.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0727 | 9.0727 | 9.0727 | 0.0 | 95.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076838 | 0.076838 | 0.076838 | 0.0 | 0.81 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31505 | 0.31505 | 0.31505 | 0.0 | 3.31 Other | | 0.05729 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187269 ave 187269 max 187269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187269 Ave neighs/atom = 46.8173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.861650797738, Press = -0.793587368454354 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 290.54922 -11727.135 0 -11576.947 567.14163 69696.439 52000 293.80567 -11723.785 0 -11571.914 286.00799 69742.033 Loop time of 11.3874 on 1 procs for 1000 steps with 4000 atoms Performance: 7.587 ns/day, 3.163 hours/ns, 87.816 timesteps/s 53.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.91 | 10.91 | 10.91 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11032 | 0.11032 | 0.11032 | 0.0 | 0.97 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25925 | 0.25925 | 0.25925 | 0.0 | 2.28 Other | | 0.1082 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187081 ave 187081 max 187081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187081 Ave neighs/atom = 46.7702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.859051938641, Press = 0.673388204224804 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 293.80567 -11723.785 0 -11571.914 286.00799 69742.033 53000 295.8849 -11722.659 0 -11569.713 414.34518 69740.487 Loop time of 12.92 on 1 procs for 1000 steps with 4000 atoms Performance: 6.687 ns/day, 3.589 hours/ns, 77.399 timesteps/s 58.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.552 | 12.552 | 12.552 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067782 | 0.067782 | 0.067782 | 0.0 | 0.52 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.24323 | 0.24323 | 0.24323 | 0.0 | 1.88 Other | | 0.05701 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187326 ave 187326 max 187326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187326 Ave neighs/atom = 46.8315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.867605454551, Press = 0.189987950702541 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 295.8849 -11722.659 0 -11569.713 414.34518 69740.487 54000 290.3162 -11724.867 0 -11574.799 -32.660805 69745.842 Loop time of 11.9129 on 1 procs for 1000 steps with 4000 atoms Performance: 7.253 ns/day, 3.309 hours/ns, 83.942 timesteps/s 57.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.757 | 10.757 | 10.757 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21715 | 0.21715 | 0.21715 | 0.0 | 1.82 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.86602 | 0.86602 | 0.86602 | 0.0 | 7.27 Other | | 0.07317 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187269 ave 187269 max 187269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187269 Ave neighs/atom = 46.8173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887720888975, Press = -0.34373540365225 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 290.3162 -11724.867 0 -11574.799 -32.660805 69745.842 55000 295.37742 -11722.777 0 -11570.093 -166.54811 69772.756 Loop time of 8.86218 on 1 procs for 1000 steps with 4000 atoms Performance: 9.749 ns/day, 2.462 hours/ns, 112.839 timesteps/s 74.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4519 | 8.4519 | 8.4519 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058464 | 0.058464 | 0.058464 | 0.0 | 0.66 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30451 | 0.30451 | 0.30451 | 0.0 | 3.44 Other | | 0.04732 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187271 ave 187271 max 187271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187271 Ave neighs/atom = 46.8177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892541776523, Press = -0.395545377591406 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 295.37742 -11722.777 0 -11570.093 -166.54811 69772.756 56000 292.24878 -11725.315 0 -11574.248 463.85175 69719.78 Loop time of 15.6368 on 1 procs for 1000 steps with 4000 atoms Performance: 5.525 ns/day, 4.344 hours/ns, 63.952 timesteps/s 53.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.089 | 15.089 | 15.089 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30601 | 0.30601 | 0.30601 | 0.0 | 1.96 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20807 | 0.20807 | 0.20807 | 0.0 | 1.33 Other | | 0.03367 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187199 ave 187199 max 187199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187199 Ave neighs/atom = 46.7998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893690685097, Press = 0.260004118506912 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 292.24878 -11725.315 0 -11574.248 463.85175 69719.78 57000 288.57022 -11721.936 0 -11572.771 -101.28411 69776.515 Loop time of 7.75744 on 1 procs for 1000 steps with 4000 atoms Performance: 11.138 ns/day, 2.155 hours/ns, 128.908 timesteps/s 75.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3768 | 7.3768 | 7.3768 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082495 | 0.082495 | 0.082495 | 0.0 | 1.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.22435 | 0.22435 | 0.22435 | 0.0 | 2.89 Other | | 0.07376 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187277 ave 187277 max 187277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187277 Ave neighs/atom = 46.8192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907890333372, Press = 0.118969236817931 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 288.57022 -11721.936 0 -11572.771 -101.28411 69776.515 58000 291.2138 -11726.847 0 -11576.316 35.913452 69727.531 Loop time of 7.59844 on 1 procs for 1000 steps with 4000 atoms Performance: 11.371 ns/day, 2.111 hours/ns, 131.606 timesteps/s 72.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0998 | 7.0998 | 7.0998 | 0.0 | 93.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12269 | 0.12269 | 0.12269 | 0.0 | 1.61 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.27307 | 0.27307 | 0.27307 | 0.0 | 3.59 Other | | 0.1029 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187237 ave 187237 max 187237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187237 Ave neighs/atom = 46.8092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881570154802, Press = -0.560855003265134 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 291.2138 -11726.847 0 -11576.316 35.913452 69727.531 59000 291.16611 -11722.815 0 -11572.308 442.96086 69741.489 Loop time of 6.58965 on 1 procs for 1000 steps with 4000 atoms Performance: 13.111 ns/day, 1.830 hours/ns, 151.753 timesteps/s 79.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2596 | 6.2596 | 6.2596 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051044 | 0.051044 | 0.051044 | 0.0 | 0.77 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.21801 | 0.21801 | 0.21801 | 0.0 | 3.31 Other | | 0.06093 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187062 ave 187062 max 187062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187062 Ave neighs/atom = 46.7655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893196234488, Press = 0.391023904101086 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 291.16611 -11722.815 0 -11572.308 442.96086 69741.489 60000 296.09437 -11722.812 0 -11569.758 489.95217 69740.989 Loop time of 7.15816 on 1 procs for 1000 steps with 4000 atoms Performance: 12.070 ns/day, 1.988 hours/ns, 139.701 timesteps/s 78.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7335 | 6.7335 | 6.7335 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086395 | 0.086395 | 0.086395 | 0.0 | 1.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28964 | 0.28964 | 0.28964 | 0.0 | 4.05 Other | | 0.04858 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187226 ave 187226 max 187226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187226 Ave neighs/atom = 46.8065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.909104348744, Press = -0.339106291584894 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 296.09437 -11722.812 0 -11569.758 489.95217 69740.989 61000 293.1205 -11728.085 0 -11576.567 -46.556164 69722.528 Loop time of 7.36732 on 1 procs for 1000 steps with 4000 atoms Performance: 11.727 ns/day, 2.046 hours/ns, 135.734 timesteps/s 72.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9446 | 6.9446 | 6.9446 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056535 | 0.056535 | 0.056535 | 0.0 | 0.77 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28744 | 0.28744 | 0.28744 | 0.0 | 3.90 Other | | 0.07867 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187196 ave 187196 max 187196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187196 Ave neighs/atom = 46.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.876686769672, Press = 0.0598551873530464 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 293.1205 -11728.085 0 -11576.567 -46.556164 69722.528 62000 296.66034 -11724.79 0 -11571.443 507.65471 69722.611 Loop time of 7.1187 on 1 procs for 1000 steps with 4000 atoms Performance: 12.137 ns/day, 1.977 hours/ns, 140.475 timesteps/s 73.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.733 | 6.733 | 6.733 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083697 | 0.083697 | 0.083697 | 0.0 | 1.18 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.23583 | 0.23583 | 0.23583 | 0.0 | 3.31 Other | | 0.06618 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187065 ave 187065 max 187065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187065 Ave neighs/atom = 46.7662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893030604578, Press = 0.2542801872747 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 296.66034 -11724.79 0 -11571.443 507.65471 69722.611 63000 293.96933 -11723.125 0 -11571.169 -1290.8692 69829.237 Loop time of 7.24027 on 1 procs for 1000 steps with 4000 atoms Performance: 11.933 ns/day, 2.011 hours/ns, 138.116 timesteps/s 74.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8706 | 6.8706 | 6.8706 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079772 | 0.079772 | 0.079772 | 0.0 | 1.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2295 | 0.2295 | 0.2295 | 0.0 | 3.17 Other | | 0.06035 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187187 ave 187187 max 187187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187187 Ave neighs/atom = 46.7968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899030903612, Press = -0.400383925770549 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 293.96933 -11723.125 0 -11571.169 -1290.8692 69829.237 64000 295.08839 -11723.667 0 -11571.133 703.28095 69714.026 Loop time of 8.55849 on 1 procs for 1000 steps with 4000 atoms Performance: 10.095 ns/day, 2.377 hours/ns, 116.843 timesteps/s 65.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1614 | 8.1614 | 8.1614 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075864 | 0.075864 | 0.075864 | 0.0 | 0.89 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25284 | 0.25284 | 0.25284 | 0.0 | 2.95 Other | | 0.0684 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187064 ave 187064 max 187064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187064 Ave neighs/atom = 46.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.919640514675, Press = -0.599433046825633 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 295.08839 -11723.667 0 -11571.133 703.28095 69714.026 65000 287.88999 -11725.37 0 -11576.556 392.4775 69716.847 Loop time of 7.37168 on 1 procs for 1000 steps with 4000 atoms Performance: 11.721 ns/day, 2.048 hours/ns, 135.654 timesteps/s 78.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9828 | 6.9828 | 6.9828 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088472 | 0.088472 | 0.088472 | 0.0 | 1.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23894 | 0.23894 | 0.23894 | 0.0 | 3.24 Other | | 0.06142 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187270 ave 187270 max 187270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187270 Ave neighs/atom = 46.8175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922988518184, Press = 0.402297980835238 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 287.88999 -11725.37 0 -11576.556 392.4775 69716.847 66000 296.01372 -11721.925 0 -11568.912 -867.16102 69817.306 Loop time of 7.93724 on 1 procs for 1000 steps with 4000 atoms Performance: 10.885 ns/day, 2.205 hours/ns, 125.988 timesteps/s 68.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4699 | 7.4699 | 7.4699 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11927 | 0.11927 | 0.11927 | 0.0 | 1.50 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23465 | 0.23465 | 0.23465 | 0.0 | 2.96 Other | | 0.1134 | | | 1.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187140 ave 187140 max 187140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187140 Ave neighs/atom = 46.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924425652361, Press = -0.204919863868195 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 296.01372 -11721.925 0 -11568.912 -867.16102 69817.306 67000 287.64724 -11723.307 0 -11574.619 -847.60917 69801.068 Loop time of 8.70834 on 1 procs for 1000 steps with 4000 atoms Performance: 9.922 ns/day, 2.419 hours/ns, 114.832 timesteps/s 68.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2128 | 8.2128 | 8.2128 | 0.0 | 94.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088752 | 0.088752 | 0.088752 | 0.0 | 1.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31795 | 0.31795 | 0.31795 | 0.0 | 3.65 Other | | 0.08882 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187201 ave 187201 max 187201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187201 Ave neighs/atom = 46.8002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898466276987, Press = -0.0298272238831736 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 287.64724 -11723.307 0 -11574.619 -847.60917 69801.068 68000 288.40065 -11722.345 0 -11573.267 -1194.2277 69832.801 Loop time of 7.1314 on 1 procs for 1000 steps with 4000 atoms Performance: 12.115 ns/day, 1.981 hours/ns, 140.225 timesteps/s 80.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8017 | 6.8017 | 6.8017 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069533 | 0.069533 | 0.069533 | 0.0 | 0.98 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20533 | 0.20533 | 0.20533 | 0.0 | 2.88 Other | | 0.05481 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187070 ave 187070 max 187070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187070 Ave neighs/atom = 46.7675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883931621776, Press = 0.00695844147493738 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 288.40065 -11722.345 0 -11573.267 -1194.2277 69832.801 69000 292.96117 -11723.663 0 -11572.228 5.4085093 69755.831 Loop time of 7.23513 on 1 procs for 1000 steps with 4000 atoms Performance: 11.942 ns/day, 2.010 hours/ns, 138.214 timesteps/s 81.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7778 | 6.7778 | 6.7778 | 0.0 | 93.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099771 | 0.099771 | 0.099771 | 0.0 | 1.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27289 | 0.27289 | 0.27289 | 0.0 | 3.77 Other | | 0.08467 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187122 ave 187122 max 187122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187122 Ave neighs/atom = 46.7805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.861226619775, Press = 0.0179543125128952 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 292.96117 -11723.663 0 -11572.228 5.4085093 69755.831 70000 290.91181 -11722.655 0 -11572.279 -265.74835 69774.67 Loop time of 9.35717 on 1 procs for 1000 steps with 4000 atoms Performance: 9.234 ns/day, 2.599 hours/ns, 106.870 timesteps/s 63.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9 | 8.9 | 8.9 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1202 | 0.1202 | 0.1202 | 0.0 | 1.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25615 | 0.25615 | 0.25615 | 0.0 | 2.74 Other | | 0.08081 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187150 ave 187150 max 187150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187150 Ave neighs/atom = 46.7875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875174309364, Press = 0.456083565736846 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 290.91181 -11722.655 0 -11572.279 -265.74835 69774.67 71000 300.69618 -11723.346 0 -11567.913 -339.04716 69779.223 Loop time of 6.52149 on 1 procs for 1000 steps with 4000 atoms Performance: 13.249 ns/day, 1.812 hours/ns, 153.339 timesteps/s 80.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1645 | 6.1645 | 6.1645 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057814 | 0.057814 | 0.057814 | 0.0 | 0.89 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21624 | 0.21624 | 0.21624 | 0.0 | 3.32 Other | | 0.08294 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187112 ave 187112 max 187112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187112 Ave neighs/atom = 46.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890983426886, Press = 0.0321036395305025 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 300.69618 -11723.346 0 -11567.913 -339.04716 69779.223 72000 293.51551 -11722.53 0 -11570.809 71.51564 69758.886 Loop time of 9.88464 on 1 procs for 1000 steps with 4000 atoms Performance: 8.741 ns/day, 2.746 hours/ns, 101.167 timesteps/s 53.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3767 | 9.3767 | 9.3767 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11734 | 0.11734 | 0.11734 | 0.0 | 1.19 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.26381 | 0.26381 | 0.26381 | 0.0 | 2.67 Other | | 0.1267 | | | 1.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187138 ave 187138 max 187138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187138 Ave neighs/atom = 46.7845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888536577452, Press = 0.313488835999598 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 293.51551 -11722.53 0 -11570.809 71.51564 69758.886 73000 289.10623 -11726.784 0 -11577.342 -203.99932 69740.382 Loop time of 8.07125 on 1 procs for 1000 steps with 4000 atoms Performance: 10.705 ns/day, 2.242 hours/ns, 123.897 timesteps/s 63.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6257 | 7.6257 | 7.6257 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078865 | 0.078865 | 0.078865 | 0.0 | 0.98 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.24551 | 0.24551 | 0.24551 | 0.0 | 3.04 Other | | 0.1211 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187301 ave 187301 max 187301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187301 Ave neighs/atom = 46.8252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869543668852, Press = 0.234022912436172 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 289.10623 -11726.784 0 -11577.342 -203.99932 69740.382 74000 295.0365 -11723.948 0 -11571.44 -495.74736 69781.556 Loop time of 9.28751 on 1 procs for 1000 steps with 4000 atoms Performance: 9.303 ns/day, 2.580 hours/ns, 107.672 timesteps/s 62.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8203 | 8.8203 | 8.8203 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076797 | 0.076797 | 0.076797 | 0.0 | 0.83 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.30657 | 0.30657 | 0.30657 | 0.0 | 3.30 Other | | 0.08381 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187121 ave 187121 max 187121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187121 Ave neighs/atom = 46.7803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.858243800129, Press = 0.0140032686453232 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 295.0365 -11723.948 0 -11571.44 -495.74736 69781.556 75000 291.6188 -11728.855 0 -11578.114 -768.9382 69751.342 Loop time of 7.30033 on 1 procs for 1000 steps with 4000 atoms Performance: 11.835 ns/day, 2.028 hours/ns, 136.980 timesteps/s 72.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9591 | 6.9591 | 6.9591 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069769 | 0.069769 | 0.069769 | 0.0 | 0.96 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20508 | 0.20508 | 0.20508 | 0.0 | 2.81 Other | | 0.06635 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187089 ave 187089 max 187089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187089 Ave neighs/atom = 46.7722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845730125988, Press = 0.0518309876094712 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 291.6188 -11728.855 0 -11578.114 -768.9382 69751.342 76000 292.81104 -11722.83 0 -11571.473 1628.7261 69669.317 Loop time of 7.27026 on 1 procs for 1000 steps with 4000 atoms Performance: 11.884 ns/day, 2.020 hours/ns, 137.547 timesteps/s 68.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8694 | 6.8694 | 6.8694 | 0.0 | 94.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083668 | 0.083668 | 0.083668 | 0.0 | 1.15 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.25267 | 0.25267 | 0.25267 | 0.0 | 3.48 Other | | 0.06447 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187116 ave 187116 max 187116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187116 Ave neighs/atom = 46.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.829228392421, Press = -0.515002860173296 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 292.81104 -11722.83 0 -11571.473 1628.7261 69669.317 77000 292.76548 -11727.65 0 -11576.317 -100.57872 69725.694 Loop time of 6.1585 on 1 procs for 1000 steps with 4000 atoms Performance: 14.029 ns/day, 1.711 hours/ns, 162.377 timesteps/s 80.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8053 | 5.8053 | 5.8053 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091473 | 0.091473 | 0.091473 | 0.0 | 1.49 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.21286 | 0.21286 | 0.21286 | 0.0 | 3.46 Other | | 0.04881 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187311 ave 187311 max 187311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187311 Ave neighs/atom = 46.8278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.82682133263, Press = 0.26922172473594 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 292.76548 -11727.65 0 -11576.317 -100.57872 69725.694 78000 285.20116 -11725.234 0 -11577.81 -1090.7028 69799.033 Loop time of 8.06577 on 1 procs for 1000 steps with 4000 atoms Performance: 10.712 ns/day, 2.240 hours/ns, 123.981 timesteps/s 66.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6102 | 7.6102 | 7.6102 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1105 | 0.1105 | 0.1105 | 0.0 | 1.37 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.26108 | 0.26108 | 0.26108 | 0.0 | 3.24 Other | | 0.08398 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187185 ave 187185 max 187185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187185 Ave neighs/atom = 46.7963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.824764716502, Press = 0.45535588459739 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 285.20116 -11725.234 0 -11577.81 -1090.7028 69799.033 79000 290.08779 -11722.074 0 -11572.124 -341.77705 69786.142 Loop time of 8.03631 on 1 procs for 1000 steps with 4000 atoms Performance: 10.751 ns/day, 2.232 hours/ns, 124.435 timesteps/s 61.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6824 | 7.6824 | 7.6824 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069227 | 0.069227 | 0.069227 | 0.0 | 0.86 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23924 | 0.23924 | 0.23924 | 0.0 | 2.98 Other | | 0.04547 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187154 ave 187154 max 187154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187154 Ave neighs/atom = 46.7885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819125327163, Press = -0.158487740150179 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 290.08779 -11722.074 0 -11572.124 -341.77705 69786.142 80000 286.14863 -11725.58 0 -11577.667 669.54538 69700.218 Loop time of 8.56412 on 1 procs for 1000 steps with 4000 atoms Performance: 10.089 ns/day, 2.379 hours/ns, 116.766 timesteps/s 59.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1402 | 8.1402 | 8.1402 | 0.0 | 95.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059922 | 0.059922 | 0.059922 | 0.0 | 0.70 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.30188 | 0.30188 | 0.30188 | 0.0 | 3.52 Other | | 0.06212 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187314 ave 187314 max 187314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187314 Ave neighs/atom = 46.8285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.799737015379, Press = -0.0751659526135157 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 286.14863 -11725.58 0 -11577.667 669.54538 69700.218 81000 295.6403 -11723.082 0 -11570.262 -223.8393 69772.283 Loop time of 8.08297 on 1 procs for 1000 steps with 4000 atoms Performance: 10.689 ns/day, 2.245 hours/ns, 123.717 timesteps/s 64.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.595 | 7.595 | 7.595 | 0.0 | 93.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096385 | 0.096385 | 0.096385 | 0.0 | 1.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28593 | 0.28593 | 0.28593 | 0.0 | 3.54 Other | | 0.1057 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187405 ave 187405 max 187405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187405 Ave neighs/atom = 46.8513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788734930962, Press = -0.28517637924285 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 295.6403 -11723.082 0 -11570.262 -223.8393 69772.283 82000 294.20526 -11728.494 0 -11576.416 914.21992 69665.363 Loop time of 8.82786 on 1 procs for 1000 steps with 4000 atoms Performance: 9.787 ns/day, 2.452 hours/ns, 113.278 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.35 | 8.35 | 8.35 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068469 | 0.068469 | 0.068469 | 0.0 | 0.78 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.32558 | 0.32558 | 0.32558 | 0.0 | 3.69 Other | | 0.08375 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187211 ave 187211 max 187211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187211 Ave neighs/atom = 46.8028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.77232395282, Press = 0.568736091896568 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 294.20526 -11728.494 0 -11576.416 914.21992 69665.363 83000 295.9426 -11723.859 0 -11570.883 -638.40799 69788.491 Loop time of 9.20355 on 1 procs for 1000 steps with 4000 atoms Performance: 9.388 ns/day, 2.557 hours/ns, 108.654 timesteps/s 60.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6905 | 8.6905 | 8.6905 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11857 | 0.11857 | 0.11857 | 0.0 | 1.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.29816 | 0.29816 | 0.29816 | 0.0 | 3.24 Other | | 0.09627 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187224 ave 187224 max 187224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187224 Ave neighs/atom = 46.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.766729901651, Press = -0.0500612779044242 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 295.9426 -11723.859 0 -11570.883 -638.40799 69788.491 84000 290.1616 -11725.837 0 -11575.849 -132.95939 69737.089 Loop time of 7.2608 on 1 procs for 1000 steps with 4000 atoms Performance: 11.900 ns/day, 2.017 hours/ns, 137.726 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8652 | 6.8652 | 6.8652 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051351 | 0.051351 | 0.051351 | 0.0 | 0.71 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29971 | 0.29971 | 0.29971 | 0.0 | 4.13 Other | | 0.04445 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187295 ave 187295 max 187295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187295 Ave neighs/atom = 46.8237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.749250876802, Press = 0.196748665973115 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 290.1616 -11725.837 0 -11575.849 -132.95939 69737.089 85000 290.27264 -11725.006 0 -11574.961 -1914.5208 69841.882 Loop time of 6.18338 on 1 procs for 1000 steps with 4000 atoms Performance: 13.973 ns/day, 1.718 hours/ns, 161.724 timesteps/s 80.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8673 | 5.8673 | 5.8673 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06574 | 0.06574 | 0.06574 | 0.0 | 1.06 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.20492 | 0.20492 | 0.20492 | 0.0 | 3.31 Other | | 0.04535 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187197 ave 187197 max 187197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187197 Ave neighs/atom = 46.7993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760572891791, Press = -0.0218036915623449 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 290.27264 -11725.006 0 -11574.961 -1914.5208 69841.882 86000 292.01193 -11722.397 0 -11571.453 520.99746 69732.905 Loop time of 6.87479 on 1 procs for 1000 steps with 4000 atoms Performance: 12.568 ns/day, 1.910 hours/ns, 145.459 timesteps/s 72.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5183 | 6.5183 | 6.5183 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047928 | 0.047928 | 0.047928 | 0.0 | 0.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22488 | 0.22488 | 0.22488 | 0.0 | 3.27 Other | | 0.08362 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186982 ave 186982 max 186982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186982 Ave neighs/atom = 46.7455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.765189718618, Press = -0.127929050310183 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 292.01193 -11722.397 0 -11571.453 520.99746 69732.905 87000 296.39764 -11725.71 0 -11572.499 -801.5638 69781.44 Loop time of 6.69135 on 1 procs for 1000 steps with 4000 atoms Performance: 12.912 ns/day, 1.859 hours/ns, 149.447 timesteps/s 77.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3715 | 6.3715 | 6.3715 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06149 | 0.06149 | 0.06149 | 0.0 | 0.92 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21316 | 0.21316 | 0.21316 | 0.0 | 3.19 Other | | 0.04517 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187279 ave 187279 max 187279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187279 Ave neighs/atom = 46.8197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.76576629263, Press = -0.093458229792357 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 296.39764 -11725.71 0 -11572.499 -801.5638 69781.44 88000 293.40547 -11722.287 0 -11570.623 -640.16615 69798.48 Loop time of 6.87024 on 1 procs for 1000 steps with 4000 atoms Performance: 12.576 ns/day, 1.908 hours/ns, 145.555 timesteps/s 84.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4316 | 6.4316 | 6.4316 | 0.0 | 93.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10208 | 0.10208 | 0.10208 | 0.0 | 1.49 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.22364 | 0.22364 | 0.22364 | 0.0 | 3.26 Other | | 0.1129 | | | 1.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187159 ave 187159 max 187159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187159 Ave neighs/atom = 46.7897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.757471189224, Press = 0.165365577871751 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 293.40547 -11722.287 0 -11570.623 -640.16615 69798.48 89000 292.08609 -11724.028 0 -11573.046 -680.81576 69789.072 Loop time of 8.38916 on 1 procs for 1000 steps with 4000 atoms Performance: 10.299 ns/day, 2.330 hours/ns, 119.201 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 | 7.9842 | 7.9842 | 7.9842 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10158 | 0.10158 | 0.10158 | 0.0 | 1.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25057 | 0.25057 | 0.25057 | 0.0 | 2.99 Other | | 0.0528 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187240 ave 187240 max 187240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187240 Ave neighs/atom = 46.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.757492313315, Press = -0.0983701516645923 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 292.08609 -11724.028 0 -11573.046 -680.81576 69789.072 90000 296.52203 -11721.2 0 -11567.924 -213.40682 69785.273 Loop time of 6.75951 on 1 procs for 1000 steps with 4000 atoms Performance: 12.782 ns/day, 1.878 hours/ns, 147.940 timesteps/s 80.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3715 | 6.3715 | 6.3715 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10691 | 0.10691 | 0.10691 | 0.0 | 1.58 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20939 | 0.20939 | 0.20939 | 0.0 | 3.10 Other | | 0.07165 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187268 ave 187268 max 187268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187268 Ave neighs/atom = 46.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.772086725543, Press = 0.0320728218076732 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 296.52203 -11721.2 0 -11567.924 -213.40682 69785.273 91000 295.24609 -11726.863 0 -11574.247 -942.82315 69780.393 Loop time of 7.34859 on 1 procs for 1000 steps with 4000 atoms Performance: 11.757 ns/day, 2.041 hours/ns, 136.081 timesteps/s 73.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8685 | 6.8685 | 6.8685 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13595 | 0.13595 | 0.13595 | 0.0 | 1.85 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.294 | 0.294 | 0.294 | 0.0 | 4.00 Other | | 0.05015 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187203 ave 187203 max 187203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187203 Ave neighs/atom = 46.8008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.792055750888, Press = 0.189255189185448 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 295.24609 -11726.863 0 -11574.247 -942.82315 69780.393 92000 293.11188 -11721.033 0 -11569.52 -849.56089 69816.28 Loop time of 7.86815 on 1 procs for 1000 steps with 4000 atoms Performance: 10.981 ns/day, 2.186 hours/ns, 127.095 timesteps/s 68.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4212 | 7.4212 | 7.4212 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086756 | 0.086756 | 0.086756 | 0.0 | 1.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25861 | 0.25861 | 0.25861 | 0.0 | 3.29 Other | | 0.1016 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187258 ave 187258 max 187258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187258 Ave neighs/atom = 46.8145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.792149196745, Press = -0.562761342726353 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 293.11188 -11721.033 0 -11569.52 -849.56089 69816.28 93000 291.64903 -11724.314 0 -11573.557 1987.8115 69639.395 Loop time of 7.10422 on 1 procs for 1000 steps with 4000 atoms Performance: 12.162 ns/day, 1.973 hours/ns, 140.761 timesteps/s 80.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7521 | 6.7521 | 6.7521 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091718 | 0.091718 | 0.091718 | 0.0 | 1.29 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.21009 | 0.21009 | 0.21009 | 0.0 | 2.96 Other | | 0.05033 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187156 ave 187156 max 187156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187156 Ave neighs/atom = 46.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.815421263677, Press = 0.124011749331219 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 291.64903 -11724.314 0 -11573.557 1987.8115 69639.395 94000 299.53388 -11723.606 0 -11568.773 -1689.7915 69851.857 Loop time of 7.33831 on 1 procs for 1000 steps with 4000 atoms Performance: 11.774 ns/day, 2.038 hours/ns, 136.271 timesteps/s 74.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9889 | 6.9889 | 6.9889 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076768 | 0.076768 | 0.076768 | 0.0 | 1.05 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.21594 | 0.21594 | 0.21594 | 0.0 | 2.94 Other | | 0.05664 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187183 ave 187183 max 187183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187183 Ave neighs/atom = 46.7957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819445872442, Press = 0.0471268959036713 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 299.53388 -11723.606 0 -11568.773 -1689.7915 69851.857 95000 286.63655 -11721.223 0 -11573.057 772.43316 69731.55 Loop time of 7.41288 on 1 procs for 1000 steps with 4000 atoms Performance: 11.655 ns/day, 2.059 hours/ns, 134.900 timesteps/s 70.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9733 | 6.9733 | 6.9733 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10629 | 0.10629 | 0.10629 | 0.0 | 1.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27637 | 0.27637 | 0.27637 | 0.0 | 3.73 Other | | 0.05686 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187112 ave 187112 max 187112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187112 Ave neighs/atom = 46.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.838106642965, Press = -0.182947950986246 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 286.63655 -11721.223 0 -11573.057 772.43316 69731.55 96000 298.20968 -11724.055 0 -11569.907 -686.79554 69791.739 Loop time of 7.05589 on 1 procs for 1000 steps with 4000 atoms Performance: 12.245 ns/day, 1.960 hours/ns, 141.726 timesteps/s 73.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6785 | 6.6785 | 6.6785 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07849 | 0.07849 | 0.07849 | 0.0 | 1.11 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.25135 | 0.25135 | 0.25135 | 0.0 | 3.56 Other | | 0.04755 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187195 ave 187195 max 187195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187195 Ave neighs/atom = 46.7987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.843609823643, Press = -0.522758813945663 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 298.20968 -11724.055 0 -11569.907 -686.79554 69791.739 97000 296.60237 -11725.792 0 -11572.475 1640.7053 69650.791 Loop time of 6.54306 on 1 procs for 1000 steps with 4000 atoms Performance: 13.205 ns/day, 1.818 hours/ns, 152.834 timesteps/s 77.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2051 | 6.2051 | 6.2051 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067208 | 0.067208 | 0.067208 | 0.0 | 1.03 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.22819 | 0.22819 | 0.22819 | 0.0 | 3.49 Other | | 0.04251 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187211 ave 187211 max 187211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187211 Ave neighs/atom = 46.8028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842527357708, Press = -0.0994778810780437 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 296.60237 -11725.792 0 -11572.475 1640.7053 69650.791 98000 294.18487 -11726.082 0 -11574.014 1191.2177 69670.315 Loop time of 7.16995 on 1 procs for 1000 steps with 4000 atoms Performance: 12.050 ns/day, 1.992 hours/ns, 139.471 timesteps/s 77.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7956 | 6.7956 | 6.7956 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057231 | 0.057231 | 0.057231 | 0.0 | 0.80 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.25475 | 0.25475 | 0.25475 | 0.0 | 3.55 Other | | 0.06232 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187199 ave 187199 max 187199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187199 Ave neighs/atom = 46.7998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.841570663962, Press = -0.0303709727186271 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 294.18487 -11726.082 0 -11574.014 1191.2177 69670.315 99000 293.86843 -11726.206 0 -11574.302 -119.98418 69737.393 Loop time of 7.05202 on 1 procs for 1000 steps with 4000 atoms Performance: 12.252 ns/day, 1.959 hours/ns, 141.803 timesteps/s 76.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6746 | 6.6746 | 6.6746 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0843 | 0.0843 | 0.0843 | 0.0 | 1.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23603 | 0.23603 | 0.23603 | 0.0 | 3.35 Other | | 0.05711 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187305 ave 187305 max 187305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187305 Ave neighs/atom = 46.8263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.820976469188, Press = 0.254090346685567 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 293.86843 -11726.206 0 -11574.302 -119.98418 69737.393 100000 290.23333 -11720.382 0 -11570.357 -1052.3047 69834.195 Loop time of 7.14943 on 1 procs for 1000 steps with 4000 atoms Performance: 12.085 ns/day, 1.986 hours/ns, 139.871 timesteps/s 75.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6814 | 6.6814 | 6.6814 | 0.0 | 93.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071623 | 0.071623 | 0.071623 | 0.0 | 1.00 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34288 | 0.34288 | 0.34288 | 0.0 | 4.80 Other | | 0.05353 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187164 ave 187164 max 187164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187164 Ave neighs/atom = 46.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823789372205, Press = -0.135667889198801 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 290.23333 -11720.382 0 -11570.357 -1052.3047 69834.195 101000 289.1307 -11725.236 0 -11575.781 -1559.0862 69824.472 Loop time of 5.50059 on 1 procs for 1000 steps with 4000 atoms Performance: 15.707 ns/day, 1.528 hours/ns, 181.799 timesteps/s 91.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.283 | 5.283 | 5.283 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03774 | 0.03774 | 0.03774 | 0.0 | 0.69 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.14751 | 0.14751 | 0.14751 | 0.0 | 2.68 Other | | 0.03232 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187118 ave 187118 max 187118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187118 Ave neighs/atom = 46.7795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833477577804, Press = -0.329907849104258 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 289.1307 -11725.236 0 -11575.781 -1559.0862 69824.472 102000 299.63058 -11723.165 0 -11568.282 1580.3522 69676.574 Loop time of 5.59212 on 1 procs for 1000 steps with 4000 atoms Performance: 15.450 ns/day, 1.553 hours/ns, 178.823 timesteps/s 94.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3209 | 5.3209 | 5.3209 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049191 | 0.049191 | 0.049191 | 0.0 | 0.88 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16887 | 0.16887 | 0.16887 | 0.0 | 3.02 Other | | 0.05309 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187182 ave 187182 max 187182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187182 Ave neighs/atom = 46.7955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.83681497109, Press = -0.00909151355210338 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 299.63058 -11723.165 0 -11568.282 1580.3522 69676.574 103000 292.17818 -11728.311 0 -11577.28 -3.5080799 69711.208 Loop time of 5.75448 on 1 procs for 1000 steps with 4000 atoms Performance: 15.014 ns/day, 1.598 hours/ns, 173.778 timesteps/s 91.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4977 | 5.4977 | 5.4977 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046766 | 0.046766 | 0.046766 | 0.0 | 0.81 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17215 | 0.17215 | 0.17215 | 0.0 | 2.99 Other | | 0.0378 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187293 ave 187293 max 187293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187293 Ave neighs/atom = 46.8233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.834350517669, Press = 0.284036116905336 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 292.17818 -11728.311 0 -11577.28 -3.5080799 69711.208 104000 291.49293 -11720.821 0 -11570.145 653.47423 69736.535 Loop time of 6.22002 on 1 procs for 1000 steps with 4000 atoms Performance: 13.891 ns/day, 1.728 hours/ns, 160.771 timesteps/s 85.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8813 | 5.8813 | 5.8813 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048379 | 0.048379 | 0.048379 | 0.0 | 0.78 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.23766 | 0.23766 | 0.23766 | 0.0 | 3.82 Other | | 0.05263 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187123 ave 187123 max 187123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187123 Ave neighs/atom = 46.7807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828215536302, Press = -0.306205119310691 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 291.49293 -11720.821 0 -11570.145 653.47423 69736.535 105000 294.6918 -11727.212 0 -11574.882 1067.1135 69663.534 Loop time of 4.96943 on 1 procs for 1000 steps with 4000 atoms Performance: 17.386 ns/day, 1.380 hours/ns, 201.230 timesteps/s 95.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7589 | 4.7589 | 4.7589 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037426 | 0.037426 | 0.037426 | 0.0 | 0.75 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14062 | 0.14062 | 0.14062 | 0.0 | 2.83 Other | | 0.03246 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187348 ave 187348 max 187348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187348 Ave neighs/atom = 46.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.82534483942, Press = 0.491543992153577 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 294.6918 -11727.212 0 -11574.882 1067.1135 69663.534 106000 293.50333 -11721.668 0 -11569.953 -1444.5144 69846.267 Loop time of 6.3213 on 1 procs for 1000 steps with 4000 atoms Performance: 13.668 ns/day, 1.756 hours/ns, 158.195 timesteps/s 78.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0007 | 6.0007 | 6.0007 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089271 | 0.089271 | 0.089271 | 0.0 | 1.41 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.19577 | 0.19577 | 0.19577 | 0.0 | 3.10 Other | | 0.0355 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187124 ave 187124 max 187124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187124 Ave neighs/atom = 46.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.827343652681, Press = -0.177127737474301 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 293.50333 -11721.668 0 -11569.953 -1444.5144 69846.267 107000 295.37454 -11723.714 0 -11571.032 -317.58748 69774.678 Loop time of 5.78577 on 1 procs for 1000 steps with 4000 atoms Performance: 14.933 ns/day, 1.607 hours/ns, 172.838 timesteps/s 88.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5034 | 5.5034 | 5.5034 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0572 | 0.0572 | 0.0572 | 0.0 | 0.99 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.18747 | 0.18747 | 0.18747 | 0.0 | 3.24 Other | | 0.03766 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187013 ave 187013 max 187013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187013 Ave neighs/atom = 46.7533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.827092936926, Press = -0.239626469606275 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 295.37454 -11723.714 0 -11571.032 -317.58748 69774.678 108000 287.73921 -11725.401 0 -11576.665 -286.12003 69752.334 Loop time of 5.72997 on 1 procs for 1000 steps with 4000 atoms Performance: 15.079 ns/day, 1.592 hours/ns, 174.521 timesteps/s 85.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.466 | 5.466 | 5.466 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041605 | 0.041605 | 0.041605 | 0.0 | 0.73 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18659 | 0.18659 | 0.18659 | 0.0 | 3.26 Other | | 0.03571 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187173 ave 187173 max 187173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187173 Ave neighs/atom = 46.7933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.825102198063, Press = 0.222070457815139 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 287.73921 -11725.401 0 -11576.665 -286.12003 69752.334 109000 293.26312 -11722.556 0 -11570.965 97.882687 69757.24 Loop time of 6.81779 on 1 procs for 1000 steps with 4000 atoms Performance: 12.673 ns/day, 1.894 hours/ns, 146.675 timesteps/s 74.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.432 | 6.432 | 6.432 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084786 | 0.084786 | 0.084786 | 0.0 | 1.24 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.22141 | 0.22141 | 0.22141 | 0.0 | 3.25 Other | | 0.07957 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187111 ave 187111 max 187111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187111 Ave neighs/atom = 46.7777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.830122844091, Press = -0.0590209375709599 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 293.26312 -11722.556 0 -11570.965 97.882687 69757.24 110000 287.73418 -11723.483 0 -11574.75 -35.511611 69755.907 Loop time of 8.0565 on 1 procs for 1000 steps with 4000 atoms Performance: 10.724 ns/day, 2.238 hours/ns, 124.123 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7633 | 7.7633 | 7.7633 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037727 | 0.037727 | 0.037727 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19523 | 0.19523 | 0.19523 | 0.0 | 2.42 Other | | 0.06021 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187186 ave 187186 max 187186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187186 Ave neighs/atom = 46.7965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837601695064, Press = 0.00977696139943592 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 287.73418 -11723.483 0 -11574.75 -35.511611 69755.907 111000 294.11335 -11721.255 0 -11569.225 992.47504 69719.899 Loop time of 6.98564 on 1 procs for 1000 steps with 4000 atoms Performance: 12.368 ns/day, 1.940 hours/ns, 143.151 timesteps/s 75.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6698 | 6.6698 | 6.6698 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051596 | 0.051596 | 0.051596 | 0.0 | 0.74 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.20809 | 0.20809 | 0.20809 | 0.0 | 2.98 Other | | 0.05616 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187283 ave 187283 max 187283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187283 Ave neighs/atom = 46.8207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831341016203, Press = 0.192353341733848 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 294.11335 -11721.255 0 -11569.225 992.47504 69719.899 112000 295.14328 -11723.775 0 -11571.212 -763.12593 69792.61 Loop time of 5.81971 on 1 procs for 1000 steps with 4000 atoms Performance: 14.846 ns/day, 1.617 hours/ns, 171.830 timesteps/s 80.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5736 | 5.5736 | 5.5736 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036081 | 0.036081 | 0.036081 | 0.0 | 0.62 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.16445 | 0.16445 | 0.16445 | 0.0 | 2.83 Other | | 0.04559 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187338 ave 187338 max 187338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187338 Ave neighs/atom = 46.8345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.832101091601, Press = 0.107308640424469 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 295.14328 -11723.775 0 -11571.212 -763.12593 69792.61 113000 286.11495 -11722.501 0 -11574.605 -460.41656 69786.555 Loop time of 5.52621 on 1 procs for 1000 steps with 4000 atoms Performance: 15.635 ns/day, 1.535 hours/ns, 180.956 timesteps/s 86.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2731 | 5.2731 | 5.2731 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050108 | 0.050108 | 0.050108 | 0.0 | 0.91 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15461 | 0.15461 | 0.15461 | 0.0 | 2.80 Other | | 0.04842 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187173 ave 187173 max 187173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187173 Ave neighs/atom = 46.7933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.825457180786, Press = 0.283417844691308 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 286.11495 -11722.501 0 -11574.605 -460.41656 69786.555 114000 290.4607 -11721.227 0 -11571.085 1374.4777 69696.136 Loop time of 5.88878 on 1 procs for 1000 steps with 4000 atoms Performance: 14.672 ns/day, 1.636 hours/ns, 169.815 timesteps/s 86.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5959 | 5.5959 | 5.5959 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043539 | 0.043539 | 0.043539 | 0.0 | 0.74 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.20666 | 0.20666 | 0.20666 | 0.0 | 3.51 Other | | 0.04261 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187208 ave 187208 max 187208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187208 Ave neighs/atom = 46.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817363974939, Press = 0.516561836773163 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 290.4607 -11721.227 0 -11571.085 1374.4777 69696.136 115000 294.29739 -11720.328 0 -11568.202 654.09212 69751.05 Loop time of 6.50144 on 1 procs for 1000 steps with 4000 atoms Performance: 13.289 ns/day, 1.806 hours/ns, 153.812 timesteps/s 79.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2255 | 6.2255 | 6.2255 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044203 | 0.044203 | 0.044203 | 0.0 | 0.68 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.19402 | 0.19402 | 0.19402 | 0.0 | 2.98 Other | | 0.03772 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187419 ave 187419 max 187419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187419 Ave neighs/atom = 46.8548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818015710747, Press = -0.0616689533308293 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 294.29739 -11720.328 0 -11568.202 654.09212 69751.05 116000 294.04145 -11725.558 0 -11573.564 -1215.9992 69806.857 Loop time of 5.60237 on 1 procs for 1000 steps with 4000 atoms Performance: 15.422 ns/day, 1.556 hours/ns, 178.496 timesteps/s 91.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3573 | 5.3573 | 5.3573 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039968 | 0.039968 | 0.039968 | 0.0 | 0.71 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17064 | 0.17064 | 0.17064 | 0.0 | 3.05 Other | | 0.0344 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187426 ave 187426 max 187426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187426 Ave neighs/atom = 46.8565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842085792118, Press = 0.172614312228935 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 294.04145 -11725.558 0 -11573.564 -1215.9992 69806.857 117000 291.6246 -11725.415 0 -11574.671 -247.29104 69748.422 Loop time of 6.04452 on 1 procs for 1000 steps with 4000 atoms Performance: 14.294 ns/day, 1.679 hours/ns, 165.439 timesteps/s 86.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.724 | 5.724 | 5.724 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044572 | 0.044572 | 0.044572 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2304 | 0.2304 | 0.2304 | 0.0 | 3.81 Other | | 0.04555 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187186 ave 187186 max 187186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187186 Ave neighs/atom = 46.7965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.843322776006, Press = -0.0492646479899772 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 291.6246 -11725.415 0 -11574.671 -247.29104 69748.422 118000 293.21921 -11721.926 0 -11570.358 526.7744 69742.966 Loop time of 5.7381 on 1 procs for 1000 steps with 4000 atoms Performance: 15.057 ns/day, 1.594 hours/ns, 174.274 timesteps/s 90.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4606 | 5.4606 | 5.4606 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067857 | 0.067857 | 0.067857 | 0.0 | 1.18 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.16175 | 0.16175 | 0.16175 | 0.0 | 2.82 Other | | 0.04786 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187276 ave 187276 max 187276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187276 Ave neighs/atom = 46.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846697553642, Press = 0.157370449810887 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 293.21921 -11721.926 0 -11570.358 526.7744 69742.966 119000 294.35105 -11721.596 0 -11569.442 -1513.6004 69857.907 Loop time of 6.6469 on 1 procs for 1000 steps with 4000 atoms Performance: 12.999 ns/day, 1.846 hours/ns, 150.446 timesteps/s 74.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3431 | 6.3431 | 6.3431 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039674 | 0.039674 | 0.039674 | 0.0 | 0.60 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.22754 | 0.22754 | 0.22754 | 0.0 | 3.42 Other | | 0.03656 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187358 ave 187358 max 187358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187358 Ave neighs/atom = 46.8395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.840334722425, Press = -0.137918330603439 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 294.35105 -11721.596 0 -11569.442 -1513.6004 69857.907 120000 285.54623 -11723.015 0 -11575.413 1860.4982 69656.646 Loop time of 6.15519 on 1 procs for 1000 steps with 4000 atoms Performance: 14.037 ns/day, 1.710 hours/ns, 162.464 timesteps/s 92.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8595 | 5.8595 | 5.8595 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058181 | 0.058181 | 0.058181 | 0.0 | 0.95 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18368 | 0.18368 | 0.18368 | 0.0 | 2.98 Other | | 0.05378 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187059 ave 187059 max 187059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187059 Ave neighs/atom = 46.7647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848663602699, Press = 0.103618851576189 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 285.54623 -11723.015 0 -11575.413 1860.4982 69656.646 121000 296.97398 -11722.833 0 -11569.324 157.89096 69757.363 Loop time of 5.68856 on 1 procs for 1000 steps with 4000 atoms Performance: 15.188 ns/day, 1.580 hours/ns, 175.791 timesteps/s 89.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4406 | 5.4406 | 5.4406 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040089 | 0.040089 | 0.040089 | 0.0 | 0.70 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.17576 | 0.17576 | 0.17576 | 0.0 | 3.09 Other | | 0.03207 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187312 ave 187312 max 187312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187312 Ave neighs/atom = 46.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.867129546499, Press = 0.150689619943042 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 296.97398 -11722.833 0 -11569.324 157.89096 69757.363 122000 296.85458 -11725.5 0 -11572.052 548.12141 69712.402 Loop time of 5.70752 on 1 procs for 1000 steps with 4000 atoms Performance: 15.138 ns/day, 1.585 hours/ns, 175.208 timesteps/s 91.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4623 | 5.4623 | 5.4623 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04408 | 0.04408 | 0.04408 | 0.0 | 0.77 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16379 | 0.16379 | 0.16379 | 0.0 | 2.87 Other | | 0.03732 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187231 ave 187231 max 187231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187231 Ave neighs/atom = 46.8077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.872743185468, Press = 0.178031246460201 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 296.85458 -11725.5 0 -11572.052 548.12141 69712.402 123000 290.18307 -11726.37 0 -11576.371 732.03992 69688.545 Loop time of 5.7527 on 1 procs for 1000 steps with 4000 atoms Performance: 15.019 ns/day, 1.598 hours/ns, 173.832 timesteps/s 92.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4905 | 5.4905 | 5.4905 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045248 | 0.045248 | 0.045248 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17858 | 0.17858 | 0.17858 | 0.0 | 3.10 Other | | 0.03832 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187251 ave 187251 max 187251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187251 Ave neighs/atom = 46.8128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86471704629, Press = 0.132796669976794 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 290.18307 -11726.37 0 -11576.371 732.03992 69688.545 124000 296.84895 -11723.859 0 -11570.415 394.03564 69735.673 Loop time of 5.74681 on 1 procs for 1000 steps with 4000 atoms Performance: 15.034 ns/day, 1.596 hours/ns, 174.010 timesteps/s 81.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5053 | 5.5053 | 5.5053 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033663 | 0.033663 | 0.033663 | 0.0 | 0.59 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1794 | 0.1794 | 0.1794 | 0.0 | 3.12 Other | | 0.02846 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187138 ave 187138 max 187138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187138 Ave neighs/atom = 46.7845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.866930074175, Press = 0.0760895383763632 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 296.84895 -11723.859 0 -11570.415 394.03564 69735.673 125000 300.48819 -11724.686 0 -11569.36 -511.64201 69777.839 Loop time of 5.03487 on 1 procs for 1000 steps with 4000 atoms Performance: 17.160 ns/day, 1.399 hours/ns, 198.615 timesteps/s 94.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.813 | 4.813 | 4.813 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038012 | 0.038012 | 0.038012 | 0.0 | 0.75 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15229 | 0.15229 | 0.15229 | 0.0 | 3.02 Other | | 0.03149 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187337 ave 187337 max 187337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187337 Ave neighs/atom = 46.8342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868630778772, Press = 0.139665780881694 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 300.48819 -11724.686 0 -11569.36 -511.64201 69777.839 126000 296.79558 -11725.704 0 -11572.287 751.76947 69699.397 Loop time of 5.07859 on 1 procs for 1000 steps with 4000 atoms Performance: 17.013 ns/day, 1.411 hours/ns, 196.905 timesteps/s 95.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8283 | 4.8283 | 4.8283 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038831 | 0.038831 | 0.038831 | 0.0 | 0.76 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16326 | 0.16326 | 0.16326 | 0.0 | 3.21 Other | | 0.04821 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187112 ave 187112 max 187112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187112 Ave neighs/atom = 46.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.857905608003, Press = -0.0854462623810325 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 296.79558 -11725.704 0 -11572.287 751.76947 69699.397 127000 296.64641 -11726.17 0 -11572.83 2038.3404 69628.431 Loop time of 6.72726 on 1 procs for 1000 steps with 4000 atoms Performance: 12.843 ns/day, 1.869 hours/ns, 148.649 timesteps/s 74.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3866 | 6.3866 | 6.3866 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077246 | 0.077246 | 0.077246 | 0.0 | 1.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22474 | 0.22474 | 0.22474 | 0.0 | 3.34 Other | | 0.03861 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187376 ave 187376 max 187376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187376 Ave neighs/atom = 46.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847591620626, Press = 0.0946309681655172 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 296.64641 -11726.17 0 -11572.83 2038.3404 69628.431 128000 293.02854 -11724.044 0 -11572.574 1635.1962 69665.378 Loop time of 5.5807 on 1 procs for 1000 steps with 4000 atoms Performance: 15.482 ns/day, 1.550 hours/ns, 179.189 timesteps/s 91.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3032 | 5.3032 | 5.3032 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045901 | 0.045901 | 0.045901 | 0.0 | 0.82 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17434 | 0.17434 | 0.17434 | 0.0 | 3.12 Other | | 0.05726 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187391 ave 187391 max 187391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187391 Ave neighs/atom = 46.8477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.844407886468, Press = 0.163507637181862 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 293.02854 -11724.044 0 -11572.574 1635.1962 69665.378 129000 294.17268 -11721.419 0 -11569.358 477.99113 69747.099 Loop time of 5.26328 on 1 procs for 1000 steps with 4000 atoms Performance: 16.416 ns/day, 1.462 hours/ns, 189.996 timesteps/s 94.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9659 | 4.9659 | 4.9659 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035613 | 0.035613 | 0.035613 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23406 | 0.23406 | 0.23406 | 0.0 | 4.45 Other | | 0.02763 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187359 ave 187359 max 187359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187359 Ave neighs/atom = 46.8398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.838039145287, Press = 0.0952855758510535 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 294.17268 -11721.419 0 -11569.358 477.99113 69747.099 130000 294.13272 -11724.398 0 -11572.357 -662.39232 69783.093 Loop time of 4.894 on 1 procs for 1000 steps with 4000 atoms Performance: 17.654 ns/day, 1.359 hours/ns, 204.332 timesteps/s 98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7052 | 4.7052 | 4.7052 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030231 | 0.030231 | 0.030231 | 0.0 | 0.62 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13415 | 0.13415 | 0.13415 | 0.0 | 2.74 Other | | 0.02443 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187146 ave 187146 max 187146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187146 Ave neighs/atom = 46.7865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845501878608, Press = -0.162413622219677 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 294.13272 -11724.398 0 -11572.357 -662.39232 69783.093 131000 294.04544 -11722.235 0 -11570.24 504.6018 69741.49 Loop time of 4.53519 on 1 procs for 1000 steps with 4000 atoms Performance: 19.051 ns/day, 1.260 hours/ns, 220.498 timesteps/s 98.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3566 | 4.3566 | 4.3566 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028193 | 0.028193 | 0.028193 | 0.0 | 0.62 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.12713 | 0.12713 | 0.12713 | 0.0 | 2.80 Other | | 0.02316 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187037 ave 187037 max 187037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187037 Ave neighs/atom = 46.7593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.849854516938, Press = 0.061751579175898 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 294.04544 -11722.235 0 -11570.24 504.6018 69741.49 132000 294.14568 -11720.914 0 -11568.866 -1777.3353 69870.647 Loop time of 5.70876 on 1 procs for 1000 steps with 4000 atoms Performance: 15.135 ns/day, 1.586 hours/ns, 175.169 timesteps/s 82.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4636 | 5.4636 | 5.4636 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046979 | 0.046979 | 0.046979 | 0.0 | 0.82 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17342 | 0.17342 | 0.17342 | 0.0 | 3.04 Other | | 0.02479 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187251 ave 187251 max 187251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187251 Ave neighs/atom = 46.8128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.851579523008, Press = -0.00750817949153158 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 294.14568 -11720.914 0 -11568.866 -1777.3353 69870.647 133000 296.06304 -11722.955 0 -11569.916 -678.38271 69803.069 Loop time of 6.7362 on 1 procs for 1000 steps with 4000 atoms Performance: 12.826 ns/day, 1.871 hours/ns, 148.452 timesteps/s 73.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4465 | 6.4465 | 6.4465 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031868 | 0.031868 | 0.031868 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22087 | 0.22087 | 0.22087 | 0.0 | 3.28 Other | | 0.03693 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187181 ave 187181 max 187181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187181 Ave neighs/atom = 46.7953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.862649730317, Press = -0.0783379350413915 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 296.06304 -11722.955 0 -11569.916 -678.38271 69803.069 134000 296.04766 -11726.409 0 -11573.378 -1431.7144 69811.482 Loop time of 5.28579 on 1 procs for 1000 steps with 4000 atoms Performance: 16.346 ns/day, 1.468 hours/ns, 189.186 timesteps/s 87.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0871 | 5.0871 | 5.0871 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029721 | 0.029721 | 0.029721 | 0.0 | 0.56 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12904 | 0.12904 | 0.12904 | 0.0 | 2.44 Other | | 0.03995 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187215 ave 187215 max 187215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187215 Ave neighs/atom = 46.8038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.861578758259, Press = -0.0427430408155895 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 296.04766 -11726.409 0 -11573.378 -1431.7144 69811.482 135000 292.30932 -11723.989 0 -11572.891 1324.5445 69678.998 Loop time of 4.63255 on 1 procs for 1000 steps with 4000 atoms Performance: 18.651 ns/day, 1.287 hours/ns, 215.864 timesteps/s 98.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4468 | 4.4468 | 4.4468 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030904 | 0.030904 | 0.030904 | 0.0 | 0.67 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12953 | 0.12953 | 0.12953 | 0.0 | 2.80 Other | | 0.02535 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187260 ave 187260 max 187260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187260 Ave neighs/atom = 46.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.861930354559, Press = -0.21865660928202 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 292.30932 -11723.989 0 -11572.891 1324.5445 69678.998 136000 293.41817 -11725.609 0 -11573.938 -395.11699 69765.003 Loop time of 4.59367 on 1 procs for 1000 steps with 4000 atoms Performance: 18.808 ns/day, 1.276 hours/ns, 217.691 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4105 | 4.4105 | 4.4105 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030524 | 0.030524 | 0.030524 | 0.0 | 0.66 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12783 | 0.12783 | 0.12783 | 0.0 | 2.78 Other | | 0.02474 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187409 ave 187409 max 187409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187409 Ave neighs/atom = 46.8522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.871769118589, Press = 0.213943845199499 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 293.41817 -11725.609 0 -11573.938 -395.11699 69765.003 137000 297.8018 -11722.478 0 -11568.541 -611.25522 69802.508 Loop time of 4.83296 on 1 procs for 1000 steps with 4000 atoms Performance: 17.877 ns/day, 1.342 hours/ns, 206.913 timesteps/s 96.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6355 | 4.6355 | 4.6355 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029453 | 0.029453 | 0.029453 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14435 | 0.14435 | 0.14435 | 0.0 | 2.99 Other | | 0.02363 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187191 ave 187191 max 187191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187191 Ave neighs/atom = 46.7978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.872282435831, Press = -0.00466648161877871 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 297.8018 -11722.478 0 -11568.541 -611.25522 69802.508 138000 293.96333 -11723.639 0 -11571.686 544.37609 69724.299 Loop time of 4.48625 on 1 procs for 1000 steps with 4000 atoms Performance: 19.259 ns/day, 1.246 hours/ns, 222.903 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3146 | 4.3146 | 4.3146 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027839 | 0.027839 | 0.027839 | 0.0 | 0.62 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 2.71 Other | | 0.02234 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187177 ave 187177 max 187177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187177 Ave neighs/atom = 46.7942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.872185012055, Press = 0.213578544977064 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 293.96333 -11723.639 0 -11571.686 544.37609 69724.299 139000 288.56955 -11724.256 0 -11575.091 -699.1158 69785.39 Loop time of 4.81988 on 1 procs for 1000 steps with 4000 atoms Performance: 17.926 ns/day, 1.339 hours/ns, 207.474 timesteps/s 95.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6248 | 4.6248 | 4.6248 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029187 | 0.029187 | 0.029187 | 0.0 | 0.61 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.12618 | 0.12618 | 0.12618 | 0.0 | 2.62 Other | | 0.03961 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187260 ave 187260 max 187260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187260 Ave neighs/atom = 46.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885925608413, Press = 0.132839124114768 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139000 288.56955 -11724.256 0 -11575.091 -699.1158 69785.39 140000 292.54636 -11723.793 0 -11572.573 -1080.1647 69814.39 Loop time of 5.92394 on 1 procs for 1000 steps with 4000 atoms Performance: 14.585 ns/day, 1.646 hours/ns, 168.806 timesteps/s 86.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.712 | 5.712 | 5.712 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035951 | 0.035951 | 0.035951 | 0.0 | 0.61 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14881 | 0.14881 | 0.14881 | 0.0 | 2.51 Other | | 0.02719 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187319 ave 187319 max 187319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187319 Ave neighs/atom = 46.8297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886166759731, Press = 0.134005879049443 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 292.54636 -11723.793 0 -11572.573 -1080.1647 69814.39 141000 291.39393 -11720.562 0 -11569.938 852.38879 69734.475 Loop time of 5.88342 on 1 procs for 1000 steps with 4000 atoms Performance: 14.685 ns/day, 1.634 hours/ns, 169.969 timesteps/s 89.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6365 | 5.6365 | 5.6365 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056545 | 0.056545 | 0.056545 | 0.0 | 0.96 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16426 | 0.16426 | 0.16426 | 0.0 | 2.79 Other | | 0.02604 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187166 ave 187166 max 187166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187166 Ave neighs/atom = 46.7915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891221384998, Press = -0.189549516644253 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 291.39393 -11720.562 0 -11569.938 852.38879 69734.475 142000 291.76603 -11723.071 0 -11572.254 283.40415 69742.442 Loop time of 5.26244 on 1 procs for 1000 steps with 4000 atoms Performance: 16.418 ns/day, 1.462 hours/ns, 190.026 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0501 | 5.0501 | 5.0501 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035702 | 0.035702 | 0.035702 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14793 | 0.14793 | 0.14793 | 0.0 | 2.81 Other | | 0.02865 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187286 ave 187286 max 187286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187286 Ave neighs/atom = 46.8215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894415772108, Press = 0.00872947283863176 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142000 291.76603 -11723.071 0 -11572.254 283.40415 69742.442 143000 284.17755 -11723.427 0 -11576.532 1113.4656 69691.725 Loop time of 5.40556 on 1 procs for 1000 steps with 4000 atoms Performance: 15.984 ns/day, 1.502 hours/ns, 184.995 timesteps/s 97.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1755 | 5.1755 | 5.1755 | 0.0 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038306 | 0.038306 | 0.038306 | 0.0 | 0.71 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16112 | 0.16112 | 0.16112 | 0.0 | 2.98 Other | | 0.03057 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187160 ave 187160 max 187160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187160 Ave neighs/atom = 46.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892706287221, Press = 0.156421549901278 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143000 284.17755 -11723.427 0 -11576.532 1113.4656 69691.725 144000 294.70963 -11723.536 0 -11571.198 -939.2004 69806.903 Loop time of 5.39723 on 1 procs for 1000 steps with 4000 atoms Performance: 16.008 ns/day, 1.499 hours/ns, 185.280 timesteps/s 97.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1691 | 5.1691 | 5.1691 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038447 | 0.038447 | 0.038447 | 0.0 | 0.71 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15772 | 0.15772 | 0.15772 | 0.0 | 2.92 Other | | 0.03192 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187227 ave 187227 max 187227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187227 Ave neighs/atom = 46.8068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883740960943, Press = 0.177476586023998 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144000 294.70963 -11723.536 0 -11571.198 -939.2004 69806.903 145000 290.13723 -11726.14 0 -11576.165 -1139.1134 69798.343 Loop time of 5.23561 on 1 procs for 1000 steps with 4000 atoms Performance: 16.502 ns/day, 1.454 hours/ns, 191.000 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0182 | 5.0182 | 5.0182 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034668 | 0.034668 | 0.034668 | 0.0 | 0.66 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15382 | 0.15382 | 0.15382 | 0.0 | 2.94 Other | | 0.02887 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187144 ave 187144 max 187144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187144 Ave neighs/atom = 46.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.878052799486, Press = 0.123985765429848 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145000 290.13723 -11726.14 0 -11576.165 -1139.1134 69798.343 146000 291.84395 -11720.811 0 -11569.954 134.34915 69774.278 Loop time of 5.065 on 1 procs for 1000 steps with 4000 atoms Performance: 17.058 ns/day, 1.407 hours/ns, 197.433 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8656 | 4.8656 | 4.8656 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032763 | 0.032763 | 0.032763 | 0.0 | 0.65 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14157 | 0.14157 | 0.14157 | 0.0 | 2.80 Other | | 0.025 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187190 ave 187190 max 187190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187190 Ave neighs/atom = 46.7975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.872848709783, Press = -0.367231191692375 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146000 291.84395 -11720.811 0 -11569.954 134.34915 69774.278 147000 294.51055 -11724.431 0 -11572.195 69.789563 69746.718 Loop time of 5.37645 on 1 procs for 1000 steps with 4000 atoms Performance: 16.070 ns/day, 1.493 hours/ns, 185.996 timesteps/s 96.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1652 | 5.1652 | 5.1652 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034458 | 0.034458 | 0.034458 | 0.0 | 0.64 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.15003 | 0.15003 | 0.15003 | 0.0 | 2.79 Other | | 0.02674 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187277 ave 187277 max 187277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187277 Ave neighs/atom = 46.8192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.880176805026, Press = 0.138798894598797 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147000 294.51055 -11724.431 0 -11572.195 69.789563 69746.718 148000 292.15777 -11724.758 0 -11573.738 1315.8088 69671.546 Loop time of 5.47947 on 1 procs for 1000 steps with 4000 atoms Performance: 15.768 ns/day, 1.522 hours/ns, 182.499 timesteps/s 97.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.257 | 5.257 | 5.257 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037264 | 0.037264 | 0.037264 | 0.0 | 0.68 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15635 | 0.15635 | 0.15635 | 0.0 | 2.85 Other | | 0.02886 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187165 ave 187165 max 187165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187165 Ave neighs/atom = 46.7912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.872396335988, Press = 0.285371663760259 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148000 292.15777 -11724.758 0 -11573.738 1315.8088 69671.546 149000 298.51756 -11726.312 0 -11572.005 -872.3076 69785.963 Loop time of 5.54526 on 1 procs for 1000 steps with 4000 atoms Performance: 15.581 ns/day, 1.540 hours/ns, 180.334 timesteps/s 97.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3117 | 5.3117 | 5.3117 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037257 | 0.037257 | 0.037257 | 0.0 | 0.67 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16762 | 0.16762 | 0.16762 | 0.0 | 3.02 Other | | 0.02866 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187412 ave 187412 max 187412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187412 Ave neighs/atom = 46.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868771621247, Press = 0.0167949377129597 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149000 298.51756 -11726.312 0 -11572.005 -872.3076 69785.963 150000 301.11913 -11723.388 0 -11567.736 298.361 69744.114 Loop time of 6.44015 on 1 procs for 1000 steps with 4000 atoms Performance: 13.416 ns/day, 1.789 hours/ns, 155.276 timesteps/s 75.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2158 | 6.2158 | 6.2158 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032718 | 0.032718 | 0.032718 | 0.0 | 0.51 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16558 | 0.16558 | 0.16558 | 0.0 | 2.57 Other | | 0.02602 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187175 ave 187175 max 187175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187175 Ave neighs/atom = 46.7938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.873679830857, Press = 0.21436423119812 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150000 301.11913 -11723.388 0 -11567.736 298.361 69744.114 151000 289.61631 -11725.434 0 -11575.729 -476.97943 69765.765 Loop time of 4.96787 on 1 procs for 1000 steps with 4000 atoms Performance: 17.392 ns/day, 1.380 hours/ns, 201.294 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7534 | 4.7534 | 4.7534 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0339 | 0.0339 | 0.0339 | 0.0 | 0.68 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.15309 | 0.15309 | 0.15309 | 0.0 | 3.08 Other | | 0.0275 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187188 ave 187188 max 187188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187188 Ave neighs/atom = 46.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.884178660279, Press = 0.234028132248354 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151000 289.61631 -11725.434 0 -11575.729 -476.97943 69765.765 152000 291.89154 -11723.074 0 -11572.192 542.33865 69731.188 Loop time of 4.5338 on 1 procs for 1000 steps with 4000 atoms Performance: 19.057 ns/day, 1.259 hours/ns, 220.565 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3524 | 4.3524 | 4.3524 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030593 | 0.030593 | 0.030593 | 0.0 | 0.67 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12666 | 0.12666 | 0.12666 | 0.0 | 2.79 Other | | 0.02413 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187186 ave 187186 max 187186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187186 Ave neighs/atom = 46.7965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892097714787, Press = -0.226550928392567 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152000 291.89154 -11723.074 0 -11572.192 542.33865 69731.188 153000 298.14291 -11723.754 0 -11569.64 -87.492939 69760.595 Loop time of 4.83943 on 1 procs for 1000 steps with 4000 atoms Performance: 17.853 ns/day, 1.344 hours/ns, 206.636 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6408 | 4.6408 | 4.6408 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033104 | 0.033104 | 0.033104 | 0.0 | 0.68 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.13796 | 0.13796 | 0.13796 | 0.0 | 2.85 Other | | 0.02756 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187251 ave 187251 max 187251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187251 Ave neighs/atom = 46.8128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895393680464, Press = 0.058970750339301 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153000 298.14291 -11723.754 0 -11569.64 -87.492939 69760.595 154000 291.62914 -11723.328 0 -11572.582 404.61995 69736.279 Loop time of 4.56808 on 1 procs for 1000 steps with 4000 atoms Performance: 18.914 ns/day, 1.269 hours/ns, 218.910 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3806 | 4.3806 | 4.3806 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031746 | 0.031746 | 0.031746 | 0.0 | 0.69 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1298 | 0.1298 | 0.1298 | 0.0 | 2.84 Other | | 0.02595 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187227 ave 187227 max 187227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187227 Ave neighs/atom = 46.8068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89445129337, Press = 0.0123184971371066 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154000 291.62914 -11723.328 0 -11572.582 404.61995 69736.279 155000 297.33799 -11723.148 0 -11569.45 408.80465 69739.811 Loop time of 4.85737 on 1 procs for 1000 steps with 4000 atoms Performance: 17.787 ns/day, 1.349 hours/ns, 205.873 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6592 | 4.6592 | 4.6592 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033847 | 0.033847 | 0.033847 | 0.0 | 0.70 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13904 | 0.13904 | 0.13904 | 0.0 | 2.86 Other | | 0.02522 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187281 ave 187281 max 187281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187281 Ave neighs/atom = 46.8203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905354008499, Press = 0.130795973062936 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155000 297.33799 -11723.148 0 -11569.45 408.80465 69739.811 156000 292.71286 -11724.572 0 -11573.265 -1033.3055 69803.914 Loop time of 4.61009 on 1 procs for 1000 steps with 4000 atoms Performance: 18.742 ns/day, 1.281 hours/ns, 216.916 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4272 | 4.4272 | 4.4272 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03074 | 0.03074 | 0.03074 | 0.0 | 0.67 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12848 | 0.12848 | 0.12848 | 0.0 | 2.79 Other | | 0.02361 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187313 ave 187313 max 187313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187313 Ave neighs/atom = 46.8282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898703707936, Press = 0.0058536417704949 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156000 292.71286 -11724.572 0 -11573.265 -1033.3055 69803.914 157000 291.66781 -11721.174 0 -11570.408 851.96756 69727.279 Loop time of 4.68784 on 1 procs for 1000 steps with 4000 atoms Performance: 18.431 ns/day, 1.302 hours/ns, 213.318 timesteps/s 94.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4845 | 4.4845 | 4.4845 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02992 | 0.02992 | 0.02992 | 0.0 | 0.64 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.14744 | 0.14744 | 0.14744 | 0.0 | 3.15 Other | | 0.02597 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187163 ave 187163 max 187163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187163 Ave neighs/atom = 46.7908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912424680402, Press = -0.129237761743852 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157000 291.66781 -11721.174 0 -11570.408 851.96756 69727.279 158000 288.85401 -11722.043 0 -11572.731 775.75841 69725.705 Loop time of 4.37088 on 1 procs for 1000 steps with 4000 atoms Performance: 19.767 ns/day, 1.214 hours/ns, 228.787 timesteps/s 97.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1981 | 4.1981 | 4.1981 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028006 | 0.028006 | 0.028006 | 0.0 | 0.64 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12043 | 0.12043 | 0.12043 | 0.0 | 2.76 Other | | 0.02434 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187385 ave 187385 max 187385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187385 Ave neighs/atom = 46.8462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918173118415, Press = 0.179492082785615 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158000 288.85401 -11722.043 0 -11572.731 775.75841 69725.705 159000 293.24824 -11723.149 0 -11571.566 723.6054 69717.775 Loop time of 4.72371 on 1 procs for 1000 steps with 4000 atoms Performance: 18.291 ns/day, 1.312 hours/ns, 211.698 timesteps/s 92.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.548 | 4.548 | 4.548 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029158 | 0.029158 | 0.029158 | 0.0 | 0.62 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12282 | 0.12282 | 0.12282 | 0.0 | 2.60 Other | | 0.02369 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187264 ave 187264 max 187264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187264 Ave neighs/atom = 46.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924069750133, Press = 0.0336571862584056 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159000 293.24824 -11723.149 0 -11571.566 723.6054 69717.775 160000 292.83607 -11726.094 0 -11574.724 -521.59888 69760.926 Loop time of 5.3515 on 1 procs for 1000 steps with 4000 atoms Performance: 16.145 ns/day, 1.487 hours/ns, 186.864 timesteps/s 83.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.154 | 5.154 | 5.154 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026512 | 0.026512 | 0.026512 | 0.0 | 0.50 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13982 | 0.13982 | 0.13982 | 0.0 | 2.61 Other | | 0.03115 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187314 ave 187314 max 187314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187314 Ave neighs/atom = 46.8285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.915284607622, Press = 0.186690472382573 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 160000 292.83607 -11726.094 0 -11574.724 -521.59888 69760.926 161000 291.67848 -11721.822 0 -11571.05 -1092.6315 69825.402 Loop time of 6.15101 on 1 procs for 1000 steps with 4000 atoms Performance: 14.046 ns/day, 1.709 hours/ns, 162.575 timesteps/s 78.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9349 | 5.9349 | 5.9349 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030144 | 0.030144 | 0.030144 | 0.0 | 0.49 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15081 | 0.15081 | 0.15081 | 0.0 | 2.45 Other | | 0.03512 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187286 ave 187286 max 187286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187286 Ave neighs/atom = 46.8215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924758318325, Press = -0.214794364066092 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 161000 291.67848 -11721.822 0 -11571.05 -1092.6315 69825.402 162000 293.75431 -11721.829 0 -11569.984 543.70918 69743.835 Loop time of 5.81635 on 1 procs for 1000 steps with 4000 atoms Performance: 14.855 ns/day, 1.616 hours/ns, 171.929 timesteps/s 83.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5432 | 5.5432 | 5.5432 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046774 | 0.046774 | 0.046774 | 0.0 | 0.80 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19253 | 0.19253 | 0.19253 | 0.0 | 3.31 Other | | 0.03387 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187203 ave 187203 max 187203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187203 Ave neighs/atom = 46.8008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922756439045, Press = 0.349256229447738 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 162000 293.75431 -11721.829 0 -11569.984 543.70918 69743.835 163000 285.43138 -11724.582 0 -11577.039 -218.5919 69754.749 Loop time of 5.31667 on 1 procs for 1000 steps with 4000 atoms Performance: 16.251 ns/day, 1.477 hours/ns, 188.088 timesteps/s 90.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1115 | 5.1115 | 5.1115 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031442 | 0.031442 | 0.031442 | 0.0 | 0.59 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14845 | 0.14845 | 0.14845 | 0.0 | 2.79 Other | | 0.02521 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187311 ave 187311 max 187311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187311 Ave neighs/atom = 46.8278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921366601543, Press = 0.106308505049784 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 163000 285.43138 -11724.582 0 -11577.039 -218.5919 69754.749 164000 296.2875 -11723.447 0 -11570.293 -228.17582 69771.395 Loop time of 5.47099 on 1 procs for 1000 steps with 4000 atoms Performance: 15.792 ns/day, 1.520 hours/ns, 182.782 timesteps/s 89.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2262 | 5.2262 | 5.2262 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048393 | 0.048393 | 0.048393 | 0.0 | 0.88 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16802 | 0.16802 | 0.16802 | 0.0 | 3.07 Other | | 0.02833 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187222 ave 187222 max 187222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187222 Ave neighs/atom = 46.8055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912544019384, Press = -0.0606966558840907 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 164000 296.2875 -11723.447 0 -11570.293 -228.17582 69771.395 165000 296.46112 -11726.657 0 -11573.413 519.05191 69701.346 Loop time of 7.60644 on 1 procs for 1000 steps with 4000 atoms Performance: 11.359 ns/day, 2.113 hours/ns, 131.468 timesteps/s 64.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3373 | 7.3373 | 7.3373 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045098 | 0.045098 | 0.045098 | 0.0 | 0.59 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.20147 | 0.20147 | 0.20147 | 0.0 | 2.65 Other | | 0.02252 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187335 ave 187335 max 187335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187335 Ave neighs/atom = 46.8338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910530166035, Press = 0.197304445203135 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 165000 296.46112 -11726.657 0 -11573.413 519.05191 69701.346 166000 295.34663 -11721.802 0 -11569.134 -991.62914 69822.038 Loop time of 7.78511 on 1 procs for 1000 steps with 4000 atoms Performance: 11.098 ns/day, 2.163 hours/ns, 128.450 timesteps/s 57.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5761 | 7.5761 | 7.5761 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025346 | 0.025346 | 0.025346 | 0.0 | 0.33 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16504 | 0.16504 | 0.16504 | 0.0 | 2.12 Other | | 0.01856 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187346 ave 187346 max 187346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187346 Ave neighs/atom = 46.8365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906925454968, Press = 0.182263010245782 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 166000 295.34663 -11721.802 0 -11569.134 -991.62914 69822.038 167000 288.74835 -11723.726 0 -11574.469 -584.14408 69784.637 Loop time of 9.07318 on 1 procs for 1000 steps with 4000 atoms Performance: 9.523 ns/day, 2.520 hours/ns, 110.215 timesteps/s 52.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7473 | 8.7473 | 8.7473 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061717 | 0.061717 | 0.061717 | 0.0 | 0.68 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.22917 | 0.22917 | 0.22917 | 0.0 | 2.53 Other | | 0.03493 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187289 ave 187289 max 187289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187289 Ave neighs/atom = 46.8222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907671034064, Press = 0.012514305453637 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167000 288.74835 -11723.726 0 -11574.469 -584.14408 69784.637 168000 288.19481 -11724.809 0 -11575.838 -941.34921 69795.14 Loop time of 8.6076 on 1 procs for 1000 steps with 4000 atoms Performance: 10.038 ns/day, 2.391 hours/ns, 116.176 timesteps/s 56.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3237 | 8.3237 | 8.3237 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03915 | 0.03915 | 0.03915 | 0.0 | 0.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20149 | 0.20149 | 0.20149 | 0.0 | 2.34 Other | | 0.04328 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187159 ave 187159 max 187159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187159 Ave neighs/atom = 46.7897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912013029355, Press = -0.238704353675388 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168000 288.19481 -11724.809 0 -11575.838 -941.34921 69795.14 169000 290.62095 -11727.241 0 -11577.016 1759.1354 69627.213 Loop time of 7.27572 on 1 procs for 1000 steps with 4000 atoms Performance: 11.875 ns/day, 2.021 hours/ns, 137.443 timesteps/s 66.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9867 | 6.9867 | 6.9867 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058199 | 0.058199 | 0.058199 | 0.0 | 0.80 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19377 | 0.19377 | 0.19377 | 0.0 | 2.66 Other | | 0.03704 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187082 ave 187082 max 187082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187082 Ave neighs/atom = 46.7705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897656798378, Press = -0.0617739382631336 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 169000 290.62095 -11727.241 0 -11577.016 1759.1354 69627.213 170000 293.55097 -11725.245 0 -11573.505 -1634.2972 69827.493 Loop time of 6.0662 on 1 procs for 1000 steps with 4000 atoms Performance: 14.243 ns/day, 1.685 hours/ns, 164.848 timesteps/s 78.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8357 | 5.8357 | 5.8357 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029678 | 0.029678 | 0.029678 | 0.0 | 0.49 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17832 | 0.17832 | 0.17832 | 0.0 | 2.94 Other | | 0.02246 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187277 ave 187277 max 187277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187277 Ave neighs/atom = 46.8192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895495173357, Press = -0.034428435422344 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 170000 293.55097 -11725.245 0 -11573.505 -1634.2972 69827.493 171000 297.90248 -11724.89 0 -11570.9 715.40279 69706.709 Loop time of 8.45886 on 1 procs for 1000 steps with 4000 atoms Performance: 10.214 ns/day, 2.350 hours/ns, 118.219 timesteps/s 58.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2139 | 8.2139 | 8.2139 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047655 | 0.047655 | 0.047655 | 0.0 | 0.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17336 | 0.17336 | 0.17336 | 0.0 | 2.05 Other | | 0.02389 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187162 ave 187162 max 187162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187162 Ave neighs/atom = 46.7905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888974802348, Press = -0.174784898860733 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 171000 297.90248 -11724.89 0 -11570.9 715.40279 69706.709 172000 293.60264 -11723.631 0 -11571.864 -429.16628 69779.564 Loop time of 7.64329 on 1 procs for 1000 steps with 4000 atoms Performance: 11.304 ns/day, 2.123 hours/ns, 130.834 timesteps/s 64.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3368 | 7.3368 | 7.3368 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02886 | 0.02886 | 0.02886 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.25672 | 0.25672 | 0.25672 | 0.0 | 3.36 Other | | 0.02088 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187282 ave 187282 max 187282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187282 Ave neighs/atom = 46.8205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883322789749, Press = 0.108352067406273 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 172000 293.60264 -11723.631 0 -11571.864 -429.16628 69779.564 173000 290.05745 -11725.32 0 -11575.386 -640.74027 69771.476 Loop time of 6.22919 on 1 procs for 1000 steps with 4000 atoms Performance: 13.870 ns/day, 1.730 hours/ns, 160.535 timesteps/s 75.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0321 | 6.0321 | 6.0321 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048753 | 0.048753 | 0.048753 | 0.0 | 0.78 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12647 | 0.12647 | 0.12647 | 0.0 | 2.03 Other | | 0.02184 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187123 ave 187123 max 187123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187123 Ave neighs/atom = 46.7807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88555460423, Press = 0.159216202415756 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 173000 290.05745 -11725.32 0 -11575.386 -640.74027 69771.476 174000 295.83134 -11723.081 0 -11570.163 -479.99807 69785.079 Loop time of 6.99602 on 1 procs for 1000 steps with 4000 atoms Performance: 12.350 ns/day, 1.943 hours/ns, 142.938 timesteps/s 65.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7477 | 6.7477 | 6.7477 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027043 | 0.027043 | 0.027043 | 0.0 | 0.39 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.20214 | 0.20214 | 0.20214 | 0.0 | 2.89 Other | | 0.01912 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187205 ave 187205 max 187205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187205 Ave neighs/atom = 46.8013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881651056325, Press = -0.0745429224471534 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174000 295.83134 -11723.081 0 -11570.163 -479.99807 69785.079 175000 292.02779 -11726.986 0 -11576.033 18.072617 69722.372 Loop time of 7.29705 on 1 procs for 1000 steps with 4000 atoms Performance: 11.840 ns/day, 2.027 hours/ns, 137.042 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0216 | 7.0216 | 7.0216 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041732 | 0.041732 | 0.041732 | 0.0 | 0.57 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21212 | 0.21212 | 0.21212 | 0.0 | 2.91 Other | | 0.02162 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187179 ave 187179 max 187179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187179 Ave neighs/atom = 46.7948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875301703821, Press = 0.096758765431613 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 175000 292.02779 -11726.986 0 -11576.033 18.072617 69722.372 176000 294.44094 -11722.676 0 -11570.476 195.35313 69750.766 Loop time of 8.41534 on 1 procs for 1000 steps with 4000 atoms Performance: 10.267 ns/day, 2.338 hours/ns, 118.831 timesteps/s 57.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.095 | 8.095 | 8.095 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06102 | 0.06102 | 0.06102 | 0.0 | 0.73 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.22368 | 0.22368 | 0.22368 | 0.0 | 2.66 Other | | 0.03564 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187234 ave 187234 max 187234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187234 Ave neighs/atom = 46.8085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.874333830082, Press = 0.192346969433766 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 176000 294.44094 -11722.676 0 -11570.476 195.35313 69750.766 177000 286.78149 -11723.969 0 -11575.729 -299.97988 69762.374 Loop time of 6.54369 on 1 procs for 1000 steps with 4000 atoms Performance: 13.204 ns/day, 1.818 hours/ns, 152.819 timesteps/s 70.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3047 | 6.3047 | 6.3047 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039109 | 0.039109 | 0.039109 | 0.0 | 0.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1841 | 0.1841 | 0.1841 | 0.0 | 2.81 Other | | 0.01576 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187353 ave 187353 max 187353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187353 Ave neighs/atom = 46.8383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885833943046, Press = -0.0371505785310345 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 177000 286.78149 -11723.969 0 -11575.729 -299.97988 69762.374 178000 297.94052 -11722.811 0 -11568.802 -513.3658 69793.157 Loop time of 7.67899 on 1 procs for 1000 steps with 4000 atoms Performance: 11.251 ns/day, 2.133 hours/ns, 130.225 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4798 | 7.4798 | 7.4798 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02578 | 0.02578 | 0.02578 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15615 | 0.15615 | 0.15615 | 0.0 | 2.03 Other | | 0.01725 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187214 ave 187214 max 187214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187214 Ave neighs/atom = 46.8035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888923999639, Press = 0.308816662815934 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 178000 297.94052 -11722.811 0 -11568.802 -513.3658 69793.157 179000 285.28987 -11724.428 0 -11576.959 670.25727 69708.969 Loop time of 5.90234 on 1 procs for 1000 steps with 4000 atoms Performance: 14.638 ns/day, 1.640 hours/ns, 169.424 timesteps/s 77.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7012 | 5.7012 | 5.7012 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041613 | 0.041613 | 0.041613 | 0.0 | 0.71 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1304 | 0.1304 | 0.1304 | 0.0 | 2.21 Other | | 0.02912 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187225 ave 187225 max 187225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187225 Ave neighs/atom = 46.8062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888621835104, Press = 0.283828298661389 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 179000 285.28987 -11724.428 0 -11576.959 670.25727 69708.969 180000 293.00204 -11723.26 0 -11571.804 -1113.7018 69817.311 Loop time of 6.36889 on 1 procs for 1000 steps with 4000 atoms Performance: 13.566 ns/day, 1.769 hours/ns, 157.013 timesteps/s 75.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1134 | 6.1134 | 6.1134 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02692 | 0.02692 | 0.02692 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18732 | 0.18732 | 0.18732 | 0.0 | 2.94 Other | | 0.04126 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187117 ave 187117 max 187117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187117 Ave neighs/atom = 46.7792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890673875901, Press = 0.0199796205686431 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 180000 293.00204 -11723.26 0 -11571.804 -1113.7018 69817.311 181000 292.64422 -11726.399 0 -11575.128 463.80617 69712.692 Loop time of 5.07435 on 1 procs for 1000 steps with 4000 atoms Performance: 17.027 ns/day, 1.410 hours/ns, 197.070 timesteps/s 86.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8882 | 4.8882 | 4.8882 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023739 | 0.023739 | 0.023739 | 0.0 | 0.47 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12528 | 0.12528 | 0.12528 | 0.0 | 2.47 Other | | 0.03711 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187174 ave 187174 max 187174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187174 Ave neighs/atom = 46.7935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892797757112, Press = 0.0108260069808847 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 181000 292.64422 -11726.399 0 -11575.128 463.80617 69712.692 182000 296.72385 -11722.806 0 -11569.426 1433.7979 69684.379 Loop time of 6.38204 on 1 procs for 1000 steps with 4000 atoms Performance: 13.538 ns/day, 1.773 hours/ns, 156.690 timesteps/s 70.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1422 | 6.1422 | 6.1422 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036663 | 0.036663 | 0.036663 | 0.0 | 0.57 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18595 | 0.18595 | 0.18595 | 0.0 | 2.91 Other | | 0.01718 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187334 ave 187334 max 187334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187334 Ave neighs/atom = 46.8335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885172570905, Press = 0.111939269560813 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 182000 296.72385 -11722.806 0 -11569.426 1433.7979 69684.379 183000 292.46705 -11724.906 0 -11573.726 -2.6879823 69744.295 Loop time of 6.16339 on 1 procs for 1000 steps with 4000 atoms Performance: 14.018 ns/day, 1.712 hours/ns, 162.248 timesteps/s 70.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9994 | 5.9994 | 5.9994 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023496 | 0.023496 | 0.023496 | 0.0 | 0.38 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.12385 | 0.12385 | 0.12385 | 0.0 | 2.01 Other | | 0.01654 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187275 ave 187275 max 187275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187275 Ave neighs/atom = 46.8188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89137223616, Press = 0.110426157119144 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 183000 292.46705 -11724.906 0 -11573.726 -2.6879823 69744.295 184000 287.16556 -11724.455 0 -11576.016 -1108.3269 69811.936 Loop time of 8.81982 on 1 procs for 1000 steps with 4000 atoms Performance: 9.796 ns/day, 2.450 hours/ns, 113.381 timesteps/s 57.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.557 | 8.557 | 8.557 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059724 | 0.059724 | 0.059724 | 0.0 | 0.68 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17312 | 0.17312 | 0.17312 | 0.0 | 1.96 Other | | 0.02994 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187183 ave 187183 max 187183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187183 Ave neighs/atom = 46.7957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89599707657, Press = 0.0319669036947894 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 184000 287.16556 -11724.455 0 -11576.016 -1108.3269 69811.936 185000 290.8792 -11721.162 0 -11570.804 339.29626 69755.113 Loop time of 10.1563 on 1 procs for 1000 steps with 4000 atoms Performance: 8.507 ns/day, 2.821 hours/ns, 98.462 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 | 9.8277 | 9.8277 | 9.8277 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054541 | 0.054541 | 0.054541 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25677 | 0.25677 | 0.25677 | 0.0 | 2.53 Other | | 0.01725 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187190 ave 187190 max 187190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187190 Ave neighs/atom = 46.7975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891165053232, Press = -0.0478823821550319 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 185000 290.8792 -11721.162 0 -11570.804 339.29626 69755.113 186000 289.39469 -11726.957 0 -11577.366 -311.93259 69742.929 Loop time of 5.4893 on 1 procs for 1000 steps with 4000 atoms Performance: 15.740 ns/day, 1.525 hours/ns, 182.173 timesteps/s 81.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.319 | 5.319 | 5.319 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039634 | 0.039634 | 0.039634 | 0.0 | 0.72 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11454 | 0.11454 | 0.11454 | 0.0 | 2.09 Other | | 0.01608 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187239 ave 187239 max 187239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187239 Ave neighs/atom = 46.8098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887107439593, Press = -0.229345304971652 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 186000 289.39469 -11726.957 0 -11577.366 -311.93259 69742.929 187000 295.84035 -11722.261 0 -11569.338 501.06121 69740.629 Loop time of 9.29801 on 1 procs for 1000 steps with 4000 atoms Performance: 9.292 ns/day, 2.583 hours/ns, 107.550 timesteps/s 53.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9486 | 8.9486 | 8.9486 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042388 | 0.042388 | 0.042388 | 0.0 | 0.46 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.2899 | 0.2899 | 0.2899 | 0.0 | 3.12 Other | | 0.01712 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187264 ave 187264 max 187264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187264 Ave neighs/atom = 46.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891560755896, Press = 0.095633599724329 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 187000 295.84035 -11722.261 0 -11569.338 501.06121 69740.629 188000 292.09496 -11723.279 0 -11572.292 -1820.5956 69851.814 Loop time of 6.81242 on 1 procs for 1000 steps with 4000 atoms Performance: 12.683 ns/day, 1.892 hours/ns, 146.791 timesteps/s 67.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5585 | 6.5585 | 6.5585 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032596 | 0.032596 | 0.032596 | 0.0 | 0.48 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1745 | 0.1745 | 0.1745 | 0.0 | 2.56 Other | | 0.04683 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187291 ave 187291 max 187291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187291 Ave neighs/atom = 46.8227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890816335876, Press = -0.103086792957935 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 188000 292.09496 -11723.279 0 -11572.292 -1820.5956 69851.814 189000 287.27025 -11726.388 0 -11577.894 97.471302 69725.14 Loop time of 6.85821 on 1 procs for 1000 steps with 4000 atoms Performance: 12.598 ns/day, 1.905 hours/ns, 145.811 timesteps/s 66.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6299 | 6.6299 | 6.6299 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035245 | 0.035245 | 0.035245 | 0.0 | 0.51 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.16524 | 0.16524 | 0.16524 | 0.0 | 2.41 Other | | 0.02782 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187079 ave 187079 max 187079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187079 Ave neighs/atom = 46.7698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888712479439, Press = 0.0453596877154703 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 189000 287.27025 -11726.388 0 -11577.894 97.471302 69725.14 190000 293.37287 -11720.864 0 -11569.217 699.80433 69734.715 Loop time of 6.65116 on 1 procs for 1000 steps with 4000 atoms Performance: 12.990 ns/day, 1.848 hours/ns, 150.350 timesteps/s 69.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3896 | 6.3896 | 6.3896 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039121 | 0.039121 | 0.039121 | 0.0 | 0.59 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19017 | 0.19017 | 0.19017 | 0.0 | 2.86 Other | | 0.03226 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187241 ave 187241 max 187241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187241 Ave neighs/atom = 46.8103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883759787274, Press = 0.086727562644833 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 190000 293.37287 -11720.864 0 -11569.217 699.80433 69734.715 191000 286.18567 -11721.465 0 -11573.533 -1425.7136 69846.176 Loop time of 7.02641 on 1 procs for 1000 steps with 4000 atoms Performance: 12.296 ns/day, 1.952 hours/ns, 142.320 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7459 | 6.7459 | 6.7459 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04235 | 0.04235 | 0.04235 | 0.0 | 0.60 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.20494 | 0.20494 | 0.20494 | 0.0 | 2.92 Other | | 0.03319 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187296 ave 187296 max 187296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187296 Ave neighs/atom = 46.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88773853383, Press = -0.0162454000181085 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 191000 286.18567 -11721.465 0 -11573.533 -1425.7136 69846.176 192000 299.00913 -11723.623 0 -11569.062 21.085943 69752.068 Loop time of 6.29085 on 1 procs for 1000 steps with 4000 atoms Performance: 13.734 ns/day, 1.747 hours/ns, 158.961 timesteps/s 76.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0429 | 6.0429 | 6.0429 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053303 | 0.053303 | 0.053303 | 0.0 | 0.85 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16085 | 0.16085 | 0.16085 | 0.0 | 2.56 Other | | 0.03382 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187156 ave 187156 max 187156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187156 Ave neighs/atom = 46.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887350295638, Press = 0.0326327657215797 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 192000 299.00913 -11723.623 0 -11569.062 21.085943 69752.068 193000 292.05547 -11724.575 0 -11573.608 -229.4329 69757.108 Loop time of 7.12941 on 1 procs for 1000 steps with 4000 atoms Performance: 12.119 ns/day, 1.980 hours/ns, 140.264 timesteps/s 68.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8193 | 6.8193 | 6.8193 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055654 | 0.055654 | 0.055654 | 0.0 | 0.78 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.23701 | 0.23701 | 0.23701 | 0.0 | 3.32 Other | | 0.01746 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187148 ave 187148 max 187148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187148 Ave neighs/atom = 46.787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893209124933, Press = 0.250772533577748 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 193000 292.05547 -11724.575 0 -11573.608 -229.4329 69757.108 194000 292.68357 -11721.844 0 -11570.553 194.61724 69754.717 Loop time of 5.80876 on 1 procs for 1000 steps with 4000 atoms Performance: 14.874 ns/day, 1.614 hours/ns, 172.154 timesteps/s 79.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5777 | 5.5777 | 5.5777 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035572 | 0.035572 | 0.035572 | 0.0 | 0.61 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14681 | 0.14681 | 0.14681 | 0.0 | 2.53 Other | | 0.0487 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187104 ave 187104 max 187104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187104 Ave neighs/atom = 46.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897324640878, Press = 0.0666780694177997 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 194000 292.68357 -11721.844 0 -11570.553 194.61724 69754.717 195000 294.13194 -11722.119 0 -11570.079 1202.5525 69701.807 Loop time of 4.99697 on 1 procs for 1000 steps with 4000 atoms Performance: 17.290 ns/day, 1.388 hours/ns, 200.121 timesteps/s 96.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8236 | 4.8236 | 4.8236 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027541 | 0.027541 | 0.027541 | 0.0 | 0.55 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12758 | 0.12758 | 0.12758 | 0.0 | 2.55 Other | | 0.01825 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187271 ave 187271 max 187271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187271 Ave neighs/atom = 46.8177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892291889924, Press = -0.0168908348586896 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 195000 294.13194 -11722.119 0 -11570.079 1202.5525 69701.807 196000 295.42272 -11721.505 0 -11568.798 179.96605 69760.33 Loop time of 5.84536 on 1 procs for 1000 steps with 4000 atoms Performance: 14.781 ns/day, 1.624 hours/ns, 171.076 timesteps/s 82.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6192 | 5.6192 | 5.6192 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026069 | 0.026069 | 0.026069 | 0.0 | 0.45 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.18267 | 0.18267 | 0.18267 | 0.0 | 3.13 Other | | 0.01743 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187196 ave 187196 max 187196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187196 Ave neighs/atom = 46.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891778570487, Press = 0.109139015454991 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 196000 295.42272 -11721.505 0 -11568.798 179.96605 69760.33 197000 291.54558 -11725.453 0 -11574.749 -160.12523 69747.729 Loop time of 5.14378 on 1 procs for 1000 steps with 4000 atoms Performance: 16.797 ns/day, 1.429 hours/ns, 194.410 timesteps/s 83.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9947 | 4.9947 | 4.9947 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023047 | 0.023047 | 0.023047 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11013 | 0.11013 | 0.11013 | 0.0 | 2.14 Other | | 0.01585 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187261 ave 187261 max 187261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187261 Ave neighs/atom = 46.8152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900652408034, Press = -0.148215308186346 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 197000 291.54558 -11725.453 0 -11574.749 -160.12523 69747.729 198000 292.92701 -11728.772 0 -11577.355 -920.57115 69768.272 Loop time of 5.57382 on 1 procs for 1000 steps with 4000 atoms Performance: 15.501 ns/day, 1.548 hours/ns, 179.410 timesteps/s 79.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3887 | 5.3887 | 5.3887 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023438 | 0.023438 | 0.023438 | 0.0 | 0.42 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14592 | 0.14592 | 0.14592 | 0.0 | 2.62 Other | | 0.01577 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187249 ave 187249 max 187249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187249 Ave neighs/atom = 46.8122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900914370409, Press = -0.0304452396300157 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 198000 292.92701 -11728.772 0 -11577.355 -920.57115 69768.272 199000 290.34515 -11721.534 0 -11571.451 974.13078 69720.439 Loop time of 5.27253 on 1 procs for 1000 steps with 4000 atoms Performance: 16.387 ns/day, 1.465 hours/ns, 189.662 timesteps/s 83.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0983 | 5.0983 | 5.0983 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02439 | 0.02439 | 0.02439 | 0.0 | 0.46 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13351 | 0.13351 | 0.13351 | 0.0 | 2.53 Other | | 0.01629 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187168 ave 187168 max 187168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187168 Ave neighs/atom = 46.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899648775363, Press = -0.168145237808426 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 199000 290.34515 -11721.534 0 -11571.451 974.13078 69720.439 200000 296.03277 -11723.373 0 -11570.351 958.56371 69703.973 Loop time of 4.66498 on 1 procs for 1000 steps with 4000 atoms Performance: 18.521 ns/day, 1.296 hours/ns, 214.363 timesteps/s 97.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4727 | 4.4727 | 4.4727 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024759 | 0.024759 | 0.024759 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15084 | 0.15084 | 0.15084 | 0.0 | 3.23 Other | | 0.01669 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187300 ave 187300 max 187300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187300 Ave neighs/atom = 46.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894362811848, Press = 0.0837786932545354 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 200000 296.03277 -11723.373 0 -11570.351 958.56371 69703.973 201000 292.50921 -11724.806 0 -11573.605 -1368.511 69822.48 Loop time of 4.46842 on 1 procs for 1000 steps with 4000 atoms Performance: 19.336 ns/day, 1.241 hours/ns, 223.793 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3119 | 4.3119 | 4.3119 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023832 | 0.023832 | 0.023832 | 0.0 | 0.53 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11649 | 0.11649 | 0.11649 | 0.0 | 2.61 Other | | 0.01618 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187370 ave 187370 max 187370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187370 Ave neighs/atom = 46.8425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897819603753, Press = 0.0687967990940755 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 201000 292.50921 -11724.806 0 -11573.605 -1368.511 69822.48 202000 292.86008 -11722.756 0 -11571.374 -293.50874 69778.039 Loop time of 6.7916 on 1 procs for 1000 steps with 4000 atoms Performance: 12.722 ns/day, 1.887 hours/ns, 147.241 timesteps/s 73.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5715 | 6.5715 | 6.5715 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027229 | 0.027229 | 0.027229 | 0.0 | 0.40 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17538 | 0.17538 | 0.17538 | 0.0 | 2.58 Other | | 0.01743 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187008 ave 187008 max 187008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187008 Ave neighs/atom = 46.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898596592833, Press = -0.0770047705307928 Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 202000 292.86008 -11722.756 0 -11571.374 -293.50874 69778.039 203000 291.36848 -11725.663 0 -11575.051 248.87111 69721.581 Loop time of 5.41549 on 1 procs for 1000 steps with 4000 atoms Performance: 15.954 ns/day, 1.504 hours/ns, 184.655 timesteps/s 94.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.213 | 5.213 | 5.213 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037179 | 0.037179 | 0.037179 | 0.0 | 0.69 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14652 | 0.14652 | 0.14652 | 0.0 | 2.71 Other | | 0.01876 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187151 ave 187151 max 187151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187151 Ave neighs/atom = 46.7878 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889642811169, Press = 0.134078800672961 Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 203000 291.36848 -11725.663 0 -11575.051 248.87111 69721.581 204000 293.96088 -11722.195 0 -11570.243 1342.7803 69690.739 Loop time of 5.28831 on 1 procs for 1000 steps with 4000 atoms Performance: 16.338 ns/day, 1.469 hours/ns, 189.097 timesteps/s 96.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0866 | 5.0866 | 5.0866 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028884 | 0.028884 | 0.028884 | 0.0 | 0.55 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14456 | 0.14456 | 0.14456 | 0.0 | 2.73 Other | | 0.02825 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187111 ave 187111 max 187111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187111 Ave neighs/atom = 46.7777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886828011194, Press = -0.0390469098155771 Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 204000 293.96088 -11722.195 0 -11570.243 1342.7803 69690.739 205000 287.12052 -11724.612 0 -11576.196 -423.63838 69768.434 Loop time of 5.005 on 1 procs for 1000 steps with 4000 atoms Performance: 17.263 ns/day, 1.390 hours/ns, 199.800 timesteps/s 95.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8204 | 4.8204 | 4.8204 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026557 | 0.026557 | 0.026557 | 0.0 | 0.53 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.14035 | 0.14035 | 0.14035 | 0.0 | 2.80 Other | | 0.01764 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187344 ave 187344 max 187344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187344 Ave neighs/atom = 46.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885559923763, Press = -0.112302104787165 Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 205000 287.12052 -11724.612 0 -11576.196 -423.63838 69768.434 206000 296.74251 -11730.365 0 -11576.975 18.306541 69701.305 Loop time of 4.47787 on 1 procs for 1000 steps with 4000 atoms Performance: 19.295 ns/day, 1.244 hours/ns, 223.320 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3209 | 4.3209 | 4.3209 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02425 | 0.02425 | 0.02425 | 0.0 | 0.54 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11568 | 0.11568 | 0.11568 | 0.0 | 2.58 Other | | 0.01698 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187054 ave 187054 max 187054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187054 Ave neighs/atom = 46.7635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.880288513483, Press = 0.0534218801236657 Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 206000 296.74251 -11730.365 0 -11576.975 18.306541 69701.305 207000 293.7975 -11723.411 0 -11571.544 -389.99583 69775.809 Loop time of 4.64969 on 1 procs for 1000 steps with 4000 atoms Performance: 18.582 ns/day, 1.292 hours/ns, 215.068 timesteps/s 95.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4887 | 4.4887 | 4.4887 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025075 | 0.025075 | 0.025075 | 0.0 | 0.54 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11847 | 0.11847 | 0.11847 | 0.0 | 2.55 Other | | 0.01743 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187226 ave 187226 max 187226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187226 Ave neighs/atom = 46.8065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.880616915645, Press = 0.0650249629652512 Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 207000 293.7975 -11723.411 0 -11571.544 -389.99583 69775.809 208000 296.81071 -11726.091 0 -11572.667 310.29578 69719.786 Loop time of 5.77852 on 1 procs for 1000 steps with 4000 atoms Performance: 14.952 ns/day, 1.605 hours/ns, 173.055 timesteps/s 87.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5993 | 5.5993 | 5.5993 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027949 | 0.027949 | 0.027949 | 0.0 | 0.48 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13328 | 0.13328 | 0.13328 | 0.0 | 2.31 Other | | 0.01798 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187274 ave 187274 max 187274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187274 Ave neighs/atom = 46.8185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.873101592639, Press = 0.230783412358183 Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 208000 296.81071 -11726.091 0 -11572.667 310.29578 69719.786 209000 292.00541 -11723.976 0 -11573.035 -1829.2949 69850.05 Loop time of 5.1773 on 1 procs for 1000 steps with 4000 atoms Performance: 16.688 ns/day, 1.438 hours/ns, 193.151 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9938 | 4.9938 | 4.9938 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028646 | 0.028646 | 0.028646 | 0.0 | 0.55 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13637 | 0.13637 | 0.13637 | 0.0 | 2.63 Other | | 0.01844 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187211 ave 187211 max 187211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187211 Ave neighs/atom = 46.8028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875380116648, Press = -0.00667597008239876 Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 209000 292.00541 -11723.976 0 -11573.035 -1829.2949 69850.05 210000 293.64455 -11721.836 0 -11570.048 1136.7592 69706.492 Loop time of 5.12937 on 1 procs for 1000 steps with 4000 atoms Performance: 16.844 ns/day, 1.425 hours/ns, 194.956 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9452 | 4.9452 | 4.9452 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028389 | 0.028389 | 0.028389 | 0.0 | 0.55 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13796 | 0.13796 | 0.13796 | 0.0 | 2.69 Other | | 0.01776 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187104 ave 187104 max 187104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187104 Ave neighs/atom = 46.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.876540858459, Press = -0.00463982089021391 Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 210000 293.64455 -11721.836 0 -11570.048 1136.7592 69706.492 211000 287.54869 -11722.732 0 -11574.095 391.13725 69737.119 Loop time of 4.84345 on 1 procs for 1000 steps with 4000 atoms Performance: 17.839 ns/day, 1.345 hours/ns, 206.464 timesteps/s 97.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6662 | 4.6662 | 4.6662 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037395 | 0.037395 | 0.037395 | 0.0 | 0.77 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1229 | 0.1229 | 0.1229 | 0.0 | 2.54 Other | | 0.01695 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187368 ave 187368 max 187368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187368 Ave neighs/atom = 46.842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.877617460781, Press = 0.0132018374675299 Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 211000 287.54869 -11722.732 0 -11574.095 391.13725 69737.119 212000 292.09426 -11724.427 0 -11573.44 -1558.4232 69833.347 Loop time of 4.65051 on 1 procs for 1000 steps with 4000 atoms Performance: 18.579 ns/day, 1.292 hours/ns, 215.030 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4882 | 4.4882 | 4.4882 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025311 | 0.025311 | 0.025311 | 0.0 | 0.54 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11993 | 0.11993 | 0.11993 | 0.0 | 2.58 Other | | 0.01709 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187257 ave 187257 max 187257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187257 Ave neighs/atom = 46.8143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.884502007294, Press = -0.0554967575163803 Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 212000 292.09426 -11724.427 0 -11573.44 -1558.4232 69833.347 213000 295.2159 -11722.163 0 -11569.562 70.835384 69768.532 Loop time of 4.78395 on 1 procs for 1000 steps with 4000 atoms Performance: 18.060 ns/day, 1.329 hours/ns, 209.032 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.612 | 4.612 | 4.612 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026661 | 0.026661 | 0.026661 | 0.0 | 0.56 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12741 | 0.12741 | 0.12741 | 0.0 | 2.66 Other | | 0.01786 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187188 ave 187188 max 187188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187188 Ave neighs/atom = 46.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889506118455, Press = 0.0508832340380282 Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 213000 295.2159 -11722.163 0 -11569.562 70.835384 69768.532 214000 293.82165 -11724.489 0 -11572.61 -1127.958 69810.597 Loop time of 4.59351 on 1 procs for 1000 steps with 4000 atoms Performance: 18.809 ns/day, 1.276 hours/ns, 217.698 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.432 | 4.432 | 4.432 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025369 | 0.025369 | 0.025369 | 0.0 | 0.55 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11922 | 0.11922 | 0.11922 | 0.0 | 2.60 Other | | 0.0169 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187227 ave 187227 max 187227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187227 Ave neighs/atom = 46.8068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899750011005, Press = 0.272564954340257 Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 214000 293.82165 -11724.489 0 -11572.61 -1127.958 69810.597 215000 287.90023 -11725.54 0 -11576.722 -339.11522 69755.614 Loop time of 4.74766 on 1 procs for 1000 steps with 4000 atoms Performance: 18.198 ns/day, 1.319 hours/ns, 210.630 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5815 | 4.5815 | 4.5815 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025531 | 0.025531 | 0.025531 | 0.0 | 0.54 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12405 | 0.12405 | 0.12405 | 0.0 | 2.61 Other | | 0.01659 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187113 ave 187113 max 187113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187113 Ave neighs/atom = 46.7782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898293124195, Press = -0.0585577168187965 Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 215000 287.90023 -11725.54 0 -11576.722 -339.11522 69755.614 216000 295.29685 -11723.052 0 -11570.41 224.80935 69747.157 Loop time of 4.70582 on 1 procs for 1000 steps with 4000 atoms Performance: 18.360 ns/day, 1.307 hours/ns, 212.503 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5403 | 4.5403 | 4.5403 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025615 | 0.025615 | 0.025615 | 0.0 | 0.54 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12264 | 0.12264 | 0.12264 | 0.0 | 2.61 Other | | 0.01724 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187130 ave 187130 max 187130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187130 Ave neighs/atom = 46.7825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892801237105, Press = -0.0934066788522241 Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 216000 295.29685 -11723.052 0 -11570.41 224.80935 69747.157 217000 295.70226 -11726.109 0 -11573.257 -270.48769 69751.37 Loop time of 4.74805 on 1 procs for 1000 steps with 4000 atoms Performance: 18.197 ns/day, 1.319 hours/ns, 210.613 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5815 | 4.5815 | 4.5815 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025651 | 0.025651 | 0.025651 | 0.0 | 0.54 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12343 | 0.12343 | 0.12343 | 0.0 | 2.60 Other | | 0.01741 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187397 ave 187397 max 187397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187397 Ave neighs/atom = 46.8492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888585133624, Press = -0.1568365542352 Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 217000 295.70226 -11726.109 0 -11573.257 -270.48769 69751.37 218000 291.50853 -11723.457 0 -11572.773 119.81634 69746.61 Loop time of 4.70989 on 1 procs for 1000 steps with 4000 atoms Performance: 18.344 ns/day, 1.308 hours/ns, 212.319 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5471 | 4.5471 | 4.5471 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025376 | 0.025376 | 0.025376 | 0.0 | 0.54 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12046 | 0.12046 | 0.12046 | 0.0 | 2.56 Other | | 0.01692 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187217 ave 187217 max 187217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187217 Ave neighs/atom = 46.8043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89078909931, Press = 0.130221448136774 Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 218000 291.50853 -11723.457 0 -11572.773 119.81634 69746.61 219000 292.8447 -11724.291 0 -11572.916 728.6364 69710.986 Loop time of 4.60532 on 1 procs for 1000 steps with 4000 atoms Performance: 18.761 ns/day, 1.279 hours/ns, 217.140 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4421 | 4.4421 | 4.4421 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026033 | 0.026033 | 0.026033 | 0.0 | 0.57 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11995 | 0.11995 | 0.11995 | 0.0 | 2.60 Other | | 0.01727 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187115 ave 187115 max 187115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187115 Ave neighs/atom = 46.7788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.882277997687, Press = 0.106320422260024 Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 219000 292.8447 -11724.291 0 -11572.916 728.6364 69710.986 220000 293.21226 -11720.555 0 -11568.991 883.2497 69729.211 Loop time of 4.68625 on 1 procs for 1000 steps with 4000 atoms Performance: 18.437 ns/day, 1.302 hours/ns, 213.390 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5217 | 4.5217 | 4.5217 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0255 | 0.0255 | 0.0255 | 0.0 | 0.54 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 2.60 Other | | 0.01709 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187331 ave 187331 max 187331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187331 Ave neighs/atom = 46.8327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885928156733, Press = 0.095759016333189 Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 220000 293.21226 -11720.555 0 -11568.991 883.2497 69729.211 221000 296.1705 -11722.964 0 -11569.87 184.32009 69749.854 Loop time of 4.76715 on 1 procs for 1000 steps with 4000 atoms Performance: 18.124 ns/day, 1.324 hours/ns, 209.769 timesteps/s 98.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6013 | 4.6013 | 4.6013 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025733 | 0.025733 | 0.025733 | 0.0 | 0.54 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12254 | 0.12254 | 0.12254 | 0.0 | 2.57 Other | | 0.0176 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187375 ave 187375 max 187375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187375 Ave neighs/atom = 46.8438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88407476352, Press = 0.102629776902259 Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 221000 296.1705 -11722.964 0 -11569.87 184.32009 69749.854 222000 299.60902 -11723.189 0 -11568.317 -871.14713 69806.659 Loop time of 4.64454 on 1 procs for 1000 steps with 4000 atoms Performance: 18.602 ns/day, 1.290 hours/ns, 215.306 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.482 | 4.482 | 4.482 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025187 | 0.025187 | 0.025187 | 0.0 | 0.54 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12029 | 0.12029 | 0.12029 | 0.0 | 2.59 Other | | 0.01705 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187232 ave 187232 max 187232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187232 Ave neighs/atom = 46.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896293878277, Press = 0.117629519662092 Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 222000 299.60902 -11723.189 0 -11568.317 -871.14713 69806.659 223000 293.80002 -11725.806 0 -11573.938 -843.05701 69781.328 Loop time of 4.58972 on 1 procs for 1000 steps with 4000 atoms Performance: 18.825 ns/day, 1.275 hours/ns, 217.878 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4296 | 4.4296 | 4.4296 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024981 | 0.024981 | 0.024981 | 0.0 | 0.54 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11832 | 0.11832 | 0.11832 | 0.0 | 2.58 Other | | 0.01683 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187011 ave 187011 max 187011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187011 Ave neighs/atom = 46.7527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.901670218055, Press = 0.220017888023195 Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 223000 293.80002 -11725.806 0 -11573.938 -843.05701 69781.328 224000 290.17777 -11722.813 0 -11572.816 162.11784 69751.875 Loop time of 4.73168 on 1 procs for 1000 steps with 4000 atoms Performance: 18.260 ns/day, 1.314 hours/ns, 211.341 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5651 | 4.5651 | 4.5651 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025873 | 0.025873 | 0.025873 | 0.0 | 0.55 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12303 | 0.12303 | 0.12303 | 0.0 | 2.60 Other | | 0.01761 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187163 ave 187163 max 187163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187163 Ave neighs/atom = 46.7908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907310973307, Press = -0.00886946574365977 Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 224000 290.17777 -11722.813 0 -11572.816 162.11784 69751.875 225000 297.12768 -11723.425 0 -11569.836 -1091.1124 69814.024 Loop time of 4.45427 on 1 procs for 1000 steps with 4000 atoms Performance: 19.397 ns/day, 1.237 hours/ns, 224.504 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2974 | 4.2974 | 4.2974 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024697 | 0.024697 | 0.024697 | 0.0 | 0.55 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11574 | 0.11574 | 0.11574 | 0.0 | 2.60 Other | | 0.01638 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187281 ave 187281 max 187281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187281 Ave neighs/atom = 46.8203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.909663029469, Press = -0.0551168195430777 Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 225000 297.12768 -11723.425 0 -11569.836 -1091.1124 69814.024 226000 287.72362 -11724.757 0 -11576.029 228.76428 69731.571 Loop time of 4.3733 on 1 procs for 1000 steps with 4000 atoms Performance: 19.756 ns/day, 1.215 hours/ns, 228.660 timesteps/s 98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2238 | 4.2238 | 4.2238 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023112 | 0.023112 | 0.023112 | 0.0 | 0.53 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11074 | 0.11074 | 0.11074 | 0.0 | 2.53 Other | | 0.01565 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186899 ave 186899 max 186899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186899 Ave neighs/atom = 46.7248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.913484991578, Press = -0.084950465829479 Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 226000 287.72362 -11724.757 0 -11576.029 228.76428 69731.571 227000 295.03261 -11724.754 0 -11572.248 -531.52141 69777.669 Loop time of 4.15604 on 1 procs for 1000 steps with 4000 atoms Performance: 20.789 ns/day, 1.154 hours/ns, 240.614 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0123 | 4.0123 | 4.0123 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022626 | 0.022626 | 0.022626 | 0.0 | 0.54 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.10568 | 0.10568 | 0.10568 | 0.0 | 2.54 Other | | 0.01544 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187284 ave 187284 max 187284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187284 Ave neighs/atom = 46.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.914283192177, Press = 0.177716025675543 Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 227000 295.03261 -11724.754 0 -11572.248 -531.52141 69777.669 228000 290.14193 -11728.772 0 -11578.794 -915.96481 69761.665 Loop time of 4.30276 on 1 procs for 1000 steps with 4000 atoms Performance: 20.080 ns/day, 1.195 hours/ns, 232.409 timesteps/s 96.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.158 | 4.158 | 4.158 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022532 | 0.022532 | 0.022532 | 0.0 | 0.52 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10676 | 0.10676 | 0.10676 | 0.0 | 2.48 Other | | 0.01546 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187276 ave 187276 max 187276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187276 Ave neighs/atom = 46.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904368200042, Press = -0.0885423676819849 Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 228000 290.14193 -11728.772 0 -11578.794 -915.96481 69761.665 229000 293.36152 -11722.515 0 -11570.873 1168.3484 69700.759 Loop time of 4.22602 on 1 procs for 1000 steps with 4000 atoms Performance: 20.445 ns/day, 1.174 hours/ns, 236.629 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0817 | 4.0817 | 4.0817 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022204 | 0.022204 | 0.022204 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10698 | 0.10698 | 0.10698 | 0.0 | 2.53 Other | | 0.0151 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187260 ave 187260 max 187260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187260 Ave neighs/atom = 46.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902752768914, Press = -0.0426071538896876 Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 229000 293.36152 -11722.515 0 -11570.873 1168.3484 69700.759 230000 294.41711 -11726.876 0 -11574.688 -843.43792 69776.664 Loop time of 4.61332 on 1 procs for 1000 steps with 4000 atoms Performance: 18.728 ns/day, 1.281 hours/ns, 216.763 timesteps/s 92.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4346 | 4.4346 | 4.4346 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02284 | 0.02284 | 0.02284 | 0.0 | 0.50 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1243 | 0.1243 | 0.1243 | 0.0 | 2.69 Other | | 0.03157 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187337 ave 187337 max 187337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187337 Ave neighs/atom = 46.8342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898992140086, Press = 0.0354136283682202 Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 230000 294.41711 -11726.876 0 -11574.688 -843.43792 69776.664 231000 293.39631 -11722.411 0 -11570.751 -575.5488 69796.623 Loop time of 4.27135 on 1 procs for 1000 steps with 4000 atoms Performance: 20.228 ns/day, 1.186 hours/ns, 234.118 timesteps/s 97.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1234 | 4.1234 | 4.1234 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023028 | 0.023028 | 0.023028 | 0.0 | 0.54 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.10878 | 0.10878 | 0.10878 | 0.0 | 2.55 Other | | 0.01609 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187038 ave 187038 max 187038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187038 Ave neighs/atom = 46.7595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904340165784, Press = -0.0351807241773981 Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 231000 293.39631 -11722.411 0 -11570.751 -575.5488 69796.623 232000 287.78948 -11723.446 0 -11574.684 -857.83335 69801.172 Loop time of 4.21281 on 1 procs for 1000 steps with 4000 atoms Performance: 20.509 ns/day, 1.170 hours/ns, 237.371 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0658 | 4.0658 | 4.0658 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023374 | 0.023374 | 0.023374 | 0.0 | 0.55 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.10712 | 0.10712 | 0.10712 | 0.0 | 2.54 Other | | 0.01645 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187171 ave 187171 max 187171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187171 Ave neighs/atom = 46.7927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903999951837, Press = 0.0823423240316502 Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 232000 287.78948 -11723.446 0 -11574.684 -857.83335 69801.172 233000 291.29609 -11722.115 0 -11571.541 745.23521 69728.403 Loop time of 4.29206 on 1 procs for 1000 steps with 4000 atoms Performance: 20.130 ns/day, 1.192 hours/ns, 232.988 timesteps/s 96.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1442 | 4.1442 | 4.1442 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023252 | 0.023252 | 0.023252 | 0.0 | 0.54 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10812 | 0.10812 | 0.10812 | 0.0 | 2.52 Other | | 0.01645 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187128 ave 187128 max 187128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187128 Ave neighs/atom = 46.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906086984389, Press = 0.133185169693957 Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 233000 291.29609 -11722.115 0 -11571.541 745.23521 69728.403 234000 292.02317 -11718.987 0 -11568.037 -257.11157 69805.939 Loop time of 4.24595 on 1 procs for 1000 steps with 4000 atoms Performance: 20.349 ns/day, 1.179 hours/ns, 235.518 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.097 | 4.097 | 4.097 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023518 | 0.023518 | 0.023518 | 0.0 | 0.55 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10864 | 0.10864 | 0.10864 | 0.0 | 2.56 Other | | 0.01674 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187249 ave 187249 max 187249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187249 Ave neighs/atom = 46.8122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903657449489, Press = 0.136627113471102 Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 234000 292.02317 -11718.987 0 -11568.037 -257.11157 69805.939 235000 290.55799 -11721.814 0 -11571.621 -583.82721 69804.193 Loop time of 4.56068 on 1 procs for 1000 steps with 4000 atoms Performance: 18.945 ns/day, 1.267 hours/ns, 219.266 timesteps/s 92.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4138 | 4.4138 | 4.4138 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022562 | 0.022562 | 0.022562 | 0.0 | 0.49 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.10852 | 0.10852 | 0.10852 | 0.0 | 2.38 Other | | 0.0158 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187307 ave 187307 max 187307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187307 Ave neighs/atom = 46.8267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906765563052, Press = -0.0961811103400716 Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 235000 290.55799 -11721.814 0 -11571.621 -583.82721 69804.193 236000 292.83855 -11724.969 0 -11573.597 1309.4842 69671.098 Loop time of 4.20778 on 1 procs for 1000 steps with 4000 atoms Performance: 20.533 ns/day, 1.169 hours/ns, 237.655 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0606 | 4.0606 | 4.0606 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022746 | 0.022746 | 0.022746 | 0.0 | 0.54 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.10852 | 0.10852 | 0.10852 | 0.0 | 2.58 Other | | 0.01592 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187154 ave 187154 max 187154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187154 Ave neighs/atom = 46.7885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900947711685, Press = -0.0138217980149764 Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 236000 292.83855 -11724.969 0 -11573.597 1309.4842 69671.098 237000 296.77726 -11722.399 0 -11568.991 -999.98325 69818.388 Loop time of 4.19858 on 1 procs for 1000 steps with 4000 atoms Performance: 20.578 ns/day, 1.166 hours/ns, 238.176 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0543 | 4.0543 | 4.0543 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022202 | 0.022202 | 0.022202 | 0.0 | 0.53 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10671 | 0.10671 | 0.10671 | 0.0 | 2.54 Other | | 0.01537 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187343 ave 187343 max 187343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187343 Ave neighs/atom = 46.8357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90168427725, Press = 0.0134850206101464 Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 237000 296.77726 -11722.399 0 -11568.991 -999.98325 69818.388 238000 295.15054 -11722.868 0 -11570.301 -677.38697 69800.321 Loop time of 4.19117 on 1 procs for 1000 steps with 4000 atoms Performance: 20.615 ns/day, 1.164 hours/ns, 238.597 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0454 | 4.0454 | 4.0454 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022959 | 0.022959 | 0.022959 | 0.0 | 0.55 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10695 | 0.10695 | 0.10695 | 0.0 | 2.55 Other | | 0.01588 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187163 ave 187163 max 187163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187163 Ave neighs/atom = 46.7908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900090870108, Press = -0.0142183159934434 Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 238000 295.15054 -11722.868 0 -11570.301 -677.38697 69800.321 239000 295.54114 -11721.148 0 -11568.379 930.45978 69725.827 Loop time of 4.0771 on 1 procs for 1000 steps with 4000 atoms Performance: 21.192 ns/day, 1.133 hours/ns, 245.272 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.937 | 3.937 | 3.937 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021612 | 0.021612 | 0.021612 | 0.0 | 0.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10271 | 0.10271 | 0.10271 | 0.0 | 2.52 Other | | 0.01572 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187214 ave 187214 max 187214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187214 Ave neighs/atom = 46.8035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907403991679, Press = -0.0822661673698407 Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 239000 295.54114 -11721.148 0 -11568.379 930.45978 69725.827 240000 292.265 -11722.651 0 -11571.576 507.27565 69731.912 Loop time of 4.75599 on 1 procs for 1000 steps with 4000 atoms Performance: 18.167 ns/day, 1.321 hours/ns, 210.261 timesteps/s 89.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5637 | 4.5637 | 4.5637 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023695 | 0.023695 | 0.023695 | 0.0 | 0.50 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14118 | 0.14118 | 0.14118 | 0.0 | 2.97 Other | | 0.0274 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187264 ave 187264 max 187264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187264 Ave neighs/atom = 46.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912180472455, Press = 0.0722905328309497 Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 240000 292.265 -11722.651 0 -11571.576 507.27565 69731.912 241000 298.20154 -11717.741 0 -11563.597 321.92523 69786.816 Loop time of 4.29971 on 1 procs for 1000 steps with 4000 atoms Performance: 20.094 ns/day, 1.194 hours/ns, 232.574 timesteps/s 98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1527 | 4.1527 | 4.1527 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022616 | 0.022616 | 0.022616 | 0.0 | 0.53 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10883 | 0.10883 | 0.10883 | 0.0 | 2.53 Other | | 0.0155 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187342 ave 187342 max 187342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187342 Ave neighs/atom = 46.8355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.923836643971, Press = -0.00538238732018136 Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 241000 298.20154 -11717.741 0 -11563.597 321.92523 69786.816 242000 293.53213 -11726.307 0 -11574.577 -282.84558 69750.486 Loop time of 4.25922 on 1 procs for 1000 steps with 4000 atoms Performance: 20.285 ns/day, 1.183 hours/ns, 234.785 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1101 | 4.1101 | 4.1101 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023964 | 0.023964 | 0.023964 | 0.0 | 0.56 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10937 | 0.10937 | 0.10937 | 0.0 | 2.57 Other | | 0.01573 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187269 ave 187269 max 187269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187269 Ave neighs/atom = 46.8173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.930587429918, Press = 0.190853791357074 Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 242000 293.53213 -11726.307 0 -11574.577 -282.84558 69750.486 243000 298.87541 -11718.893 0 -11564.401 -790.09025 69837.709 Loop time of 4.1966 on 1 procs for 1000 steps with 4000 atoms Performance: 20.588 ns/day, 1.166 hours/ns, 238.288 timesteps/s 97.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0533 | 4.0533 | 4.0533 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022126 | 0.022126 | 0.022126 | 0.0 | 0.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10591 | 0.10591 | 0.10591 | 0.0 | 2.52 Other | | 0.01529 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187121 ave 187121 max 187121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187121 Ave neighs/atom = 46.7803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.936996323249, Press = 0.0401109181919957 Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 243000 298.87541 -11718.893 0 -11564.401 -790.09025 69837.709 244000 289.51997 -11725.448 0 -11575.792 -404.57707 69761.322 Loop time of 4.46014 on 1 procs for 1000 steps with 4000 atoms Performance: 19.372 ns/day, 1.239 hours/ns, 224.208 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3036 | 4.3036 | 4.3036 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024787 | 0.024787 | 0.024787 | 0.0 | 0.56 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11475 | 0.11475 | 0.11475 | 0.0 | 2.57 Other | | 0.01696 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187206 ave 187206 max 187206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187206 Ave neighs/atom = 46.8015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.942184495665, Press = 0.138399291691665 Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 244000 289.51997 -11725.448 0 -11575.792 -404.57707 69761.322 245000 304.70137 -11720.241 0 -11562.737 391.7285 69767.537 Loop time of 4.70296 on 1 procs for 1000 steps with 4000 atoms Performance: 18.371 ns/day, 1.306 hours/ns, 212.632 timesteps/s 94.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5241 | 4.5241 | 4.5241 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024389 | 0.024389 | 0.024389 | 0.0 | 0.52 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12224 | 0.12224 | 0.12224 | 0.0 | 2.60 Other | | 0.03223 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187191 ave 187191 max 187191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187191 Ave neighs/atom = 46.7978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.946293887842, Press = 0.0529532965844108 Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 245000 304.70137 -11720.241 0 -11562.737 391.7285 69767.537 246000 289.92549 -11724.736 0 -11574.87 -1011.5508 69798.607 Loop time of 5.49404 on 1 procs for 1000 steps with 4000 atoms Performance: 15.726 ns/day, 1.526 hours/ns, 182.015 timesteps/s 82.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3199 | 5.3199 | 5.3199 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024171 | 0.024171 | 0.024171 | 0.0 | 0.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13339 | 0.13339 | 0.13339 | 0.0 | 2.43 Other | | 0.01655 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187389 ave 187389 max 187389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187389 Ave neighs/atom = 46.8473 Neighbor list builds = 0 Dangerous builds = 0 69753.5271946845 ALL DONE Total wall time: 0:29:09