LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.24417 5.24417 5.24417 Created orthogonal box = (0 0 0) to (52.4417 52.4417 52.4417) 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 = 21.9 ghost atom cutoff = 21.9 binsize = 10.95, bins = 5 5 5 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) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -354.39869 0 -182.18969 1275.3932 144221.83 1000 311.80346 -189.18702 0 -28.012286 2203.504 202662.08 Loop time of 511.763 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 142.156 hours/ns, 1.954 timesteps/s 40.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 507.9 | 507.9 | 507.9 | 0.0 | 99.25 Neigh | 3.1477 | 3.1477 | 3.1477 | 0.0 | 0.62 Comm | 0.3243 | 0.3243 | 0.3243 | 0.0 | 0.06 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.36975 | 0.36975 | 0.36975 | 0.0 | 0.07 Other | | 0.01983 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17451 ave 17451 max 17451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.41081e+06 ave 2.41081e+06 max 2.41081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2410813 Ave neighs/atom = 602.703 Neighbor list builds = 16 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) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 311.80346 -189.18702 0 -28.012286 2203.504 202662.08 2000 333.50028 -143.28971 0 29.10036 1061.762 270163.53 Loop time of 464.268 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 128.963 hours/ns, 2.154 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 460.41 | 460.41 | 460.41 | 0.0 | 99.17 Neigh | 3.1764 | 3.1764 | 3.1764 | 0.0 | 0.68 Comm | 0.12836 | 0.12836 | 0.12836 | 0.0 | 0.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.50065 | 0.50065 | 0.50065 | 0.0 | 0.11 Other | | 0.05358 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15115 ave 15115 max 15115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.77225e+06 ave 1.77225e+06 max 1.77225e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772249 Ave neighs/atom = 443.062 Neighbor list builds = 18 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) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 333.50028 -143.28971 0 29.10036 1061.762 270163.53 3000 331.99444 -116.09133 0 55.520351 646.92316 335641.6 Loop time of 363.102 on 1 procs for 1000 steps with 4000 atoms Performance: 0.238 ns/day, 100.862 hours/ns, 2.754 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 360.2 | 360.2 | 360.2 | 0.0 | 99.20 Neigh | 2.1805 | 2.1805 | 2.1805 | 0.0 | 0.60 Comm | 0.19392 | 0.19392 | 0.19392 | 0.0 | 0.05 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.4482 | 0.4482 | 0.4482 | 0.0 | 0.12 Other | | 0.07446 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13607 ave 13607 max 13607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.3986e+06 ave 1.3986e+06 max 1.3986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1398597 Ave neighs/atom = 349.649 Neighbor list builds = 16 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) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 331.99444 -116.09133 0 55.520351 646.92316 335641.6 4000 335.90501 -95.30551 0 78.327594 494.92648 407727.08 Loop time of 293.212 on 1 procs for 1000 steps with 4000 atoms Performance: 0.295 ns/day, 81.448 hours/ns, 3.410 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 290.78 | 290.78 | 290.78 | 0.0 | 99.17 Neigh | 1.9388 | 1.9388 | 1.9388 | 0.0 | 0.66 Comm | 0.11768 | 0.11768 | 0.11768 | 0.0 | 0.04 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.31361 | 0.31361 | 0.31361 | 0.0 | 0.11 Other | | 0.06491 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12383 ave 12383 max 12383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13367e+06 ave 1.13367e+06 max 1.13367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133671 Ave neighs/atom = 283.418 Neighbor list builds = 16 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) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 335.90501 -95.30551 0 78.327594 494.92648 407727.08 5000 335.86039 -79.13987 0 94.470168 386.08431 488041.35 Loop time of 242.028 on 1 procs for 1000 steps with 4000 atoms Performance: 0.357 ns/day, 67.230 hours/ns, 4.132 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.55 | 239.55 | 239.55 | 0.0 | 98.97 Neigh | 1.6087 | 1.6087 | 1.6087 | 0.0 | 0.66 Comm | 0.18704 | 0.18704 | 0.18704 | 0.0 | 0.08 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.62657 | 0.62657 | 0.62657 | 0.0 | 0.26 Other | | 0.06069 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11403 ave 11403 max 11403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 940063 ave 940063 max 940063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940063 Ave neighs/atom = 235.016 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 336.496713248586, Press = 382.36263237141 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 335.86039 -79.13987 0 94.470168 386.08431 488041.35 6000 333.36001 -67.959125 0 104.35844 307.25086 581152.78 Loop time of 200.985 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.829 hours/ns, 4.975 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.01 | 199.01 | 199.01 | 0.0 | 99.02 Neigh | 1.2625 | 1.2625 | 1.2625 | 0.0 | 0.63 Comm | 0.079477 | 0.079477 | 0.079477 | 0.0 | 0.04 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.56183 | 0.56183 | 0.56183 | 0.0 | 0.28 Other | | 0.06886 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10482 ave 10482 max 10482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773555 ave 773555 max 773555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773555 Ave neighs/atom = 193.389 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 333.276705258748, Press = 347.740037654685 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 333.36001 -67.959125 0 104.35844 307.25086 581152.78 7000 333.86922 -56.2491 0 116.33168 267.36005 689119.24 Loop time of 166.954 on 1 procs for 1000 steps with 4000 atoms Performance: 0.518 ns/day, 46.376 hours/ns, 5.990 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.17 | 165.17 | 165.17 | 0.0 | 98.93 Neigh | 1.2699 | 1.2699 | 1.2699 | 0.0 | 0.76 Comm | 0.076123 | 0.076123 | 0.076123 | 0.0 | 0.05 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.35621 | 0.35621 | 0.35621 | 0.0 | 0.21 Other | | 0.08378 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9701 ave 9701 max 9701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 645207 ave 645207 max 645207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 645207 Ave neighs/atom = 161.302 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 333.160091528854, Press = 316.243046225515 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 333.86922 -56.2491 0 116.33168 267.36005 689119.24 8000 335.2445 -47.802148 0 125.48953 219.7678 815385.33 Loop time of 141.756 on 1 procs for 1000 steps with 4000 atoms Performance: 0.609 ns/day, 39.377 hours/ns, 7.054 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.4 | 140.4 | 140.4 | 0.0 | 99.04 Neigh | 0.8986 | 0.8986 | 0.8986 | 0.0 | 0.63 Comm | 0.11941 | 0.11941 | 0.11941 | 0.0 | 0.08 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.32358 | 0.32358 | 0.32358 | 0.0 | 0.23 Other | | 0.01553 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8992 ave 8992 max 8992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 545484 ave 545484 max 545484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545484 Ave neighs/atom = 136.371 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 333.232805350054, Press = 289.885813946867 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 335.2445 -47.802148 0 125.48953 219.7678 815385.33 9000 334.96458 -41.589097 0 131.55789 178.99025 963239.51 Loop time of 119.031 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.064 hours/ns, 8.401 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.66 | 117.66 | 117.66 | 0.0 | 98.85 Neigh | 0.94789 | 0.94789 | 0.94789 | 0.0 | 0.80 Comm | 0.06265 | 0.06265 | 0.06265 | 0.0 | 0.05 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.34704 | 0.34704 | 0.34704 | 0.0 | 0.29 Other | | 0.01514 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8357 ave 8357 max 8357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 456507 ave 456507 max 456507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456507 Ave neighs/atom = 114.127 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 333.219540545846, Press = 267.177483398905 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 334.96458 -41.589097 0 131.55789 178.99025 963239.51 10000 334.35945 -34.973054 0 137.86113 159.34535 1136913.6 Loop time of 99.7774 on 1 procs for 1000 steps with 4000 atoms Performance: 0.866 ns/day, 27.716 hours/ns, 10.022 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.285 | 98.285 | 98.285 | 0.0 | 98.50 Neigh | 0.88776 | 0.88776 | 0.88776 | 0.0 | 0.89 Comm | 0.14044 | 0.14044 | 0.14044 | 0.0 | 0.14 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.42571 | 0.42571 | 0.42571 | 0.0 | 0.43 Other | | 0.03854 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7791 ave 7791 max 7791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 384923 ave 384923 max 384923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384923 Ave neighs/atom = 96.2308 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 333.18036917872, Press = 247.472656955442 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 334.35945 -34.973054 0 137.86113 159.34535 1136913.6 11000 323.36041 -30.800978 0 136.34768 124.27377 1339859.8 Loop time of 85.4383 on 1 procs for 1000 steps with 4000 atoms Performance: 1.011 ns/day, 23.733 hours/ns, 11.704 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.11 | 84.11 | 84.11 | 0.0 | 98.45 Neigh | 0.72831 | 0.72831 | 0.72831 | 0.0 | 0.85 Comm | 0.11083 | 0.11083 | 0.11083 | 0.0 | 0.13 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.44977 | 0.44977 | 0.44977 | 0.0 | 0.53 Other | | 0.03898 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 323034 ave 323034 max 323034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323034 Ave neighs/atom = 80.7585 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 333.079696004953, Press = 229.844284560565 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.52 | 19.52 | 19.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 323.36041 -30.800978 0 136.34768 124.27377 1339859.8 12000 335.26792 -26.080506 0 147.22328 113.86209 1579833.3 Loop time of 71.57 on 1 procs for 1000 steps with 4000 atoms Performance: 1.207 ns/day, 19.881 hours/ns, 13.972 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.38 | 70.38 | 70.38 | 0.0 | 98.34 Neigh | 0.62568 | 0.62568 | 0.62568 | 0.0 | 0.87 Comm | 0.11499 | 0.11499 | 0.11499 | 0.0 | 0.16 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.38611 | 0.38611 | 0.38611 | 0.0 | 0.54 Other | | 0.06346 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6650 ave 6650 max 6650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270995 ave 270995 max 270995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270995 Ave neighs/atom = 67.7488 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 333.00955751907, Press = 214.450502531817 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.52 | 19.52 | 19.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 335.26792 -26.080506 0 147.22328 113.86209 1579833.3 13000 331.47772 -21.786423 0 149.55816 96.855264 1863818.8 Loop time of 60.4733 on 1 procs for 1000 steps with 4000 atoms Performance: 1.429 ns/day, 16.798 hours/ns, 16.536 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.449 | 59.449 | 59.449 | 0.0 | 98.31 Neigh | 0.6249 | 0.6249 | 0.6249 | 0.0 | 1.03 Comm | 0.075681 | 0.075681 | 0.075681 | 0.0 | 0.13 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.29407 | 0.29407 | 0.29407 | 0.0 | 0.49 Other | | 0.02914 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6167 ave 6167 max 6167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228444 ave 228444 max 228444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228444 Ave neighs/atom = 57.111 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 333.035560654778, Press = 200.72775748545 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.52 | 19.52 | 19.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 331.47772 -21.786423 0 149.55816 96.855264 1863818.8 14000 329.68284 -19.181339 0 151.23545 79.327411 2196550.5 Loop time of 51.4519 on 1 procs for 1000 steps with 4000 atoms Performance: 1.679 ns/day, 14.292 hours/ns, 19.436 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.371 | 50.371 | 50.371 | 0.0 | 97.90 Neigh | 0.62248 | 0.62248 | 0.62248 | 0.0 | 1.21 Comm | 0.060555 | 0.060555 | 0.060555 | 0.0 | 0.12 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.3536 | 0.3536 | 0.3536 | 0.0 | 0.69 Other | | 0.04404 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192671 ave 192671 max 192671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192671 Ave neighs/atom = 48.1677 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 333.057816285471, Press = 188.251380499326 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.52 | 19.52 | 19.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 329.68284 -19.181339 0 151.23545 79.327411 2196550.5 15000 331.42376 -16.321072 0 154.99562 67.292108 2587346.2 Loop time of 43.5315 on 1 procs for 1000 steps with 4000 atoms Performance: 1.985 ns/day, 12.092 hours/ns, 22.972 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.219 | 42.219 | 42.219 | 0.0 | 96.98 Neigh | 0.53713 | 0.53713 | 0.53713 | 0.0 | 1.23 Comm | 0.13366 | 0.13366 | 0.13366 | 0.0 | 0.31 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.60019 | 0.60019 | 0.60019 | 0.0 | 1.38 Other | | 0.04163 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5324 ave 5324 max 5324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161056 ave 161056 max 161056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161056 Ave neighs/atom = 40.264 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 332.972960046412, Press = 176.950863727333 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.52 | 19.52 | 19.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 331.42376 -16.321072 0 154.99562 67.292108 2587346.2 16000 330.99911 -12.932307 0 158.16488 59.024495 3048231 Loop time of 40.0061 on 1 procs for 1000 steps with 4000 atoms Performance: 2.160 ns/day, 11.113 hours/ns, 24.996 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.436 | 38.436 | 38.436 | 0.0 | 96.07 Neigh | 0.68784 | 0.68784 | 0.68784 | 0.0 | 1.72 Comm | 0.090059 | 0.090059 | 0.090059 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.69685 | 0.69685 | 0.69685 | 0.0 | 1.74 Other | | 0.09545 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4992 ave 4992 max 4992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135756 ave 135756 max 135756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135756 Ave neighs/atom = 33.939 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 332.823071188528, Press = 166.729994267852 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.53 | 19.53 | 19.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 330.99911 -12.932307 0 158.16488 59.024495 3048231 17000 330.65372 -11.15289 0 159.76576 49.068594 3589722.4 Loop time of 34.9914 on 1 procs for 1000 steps with 4000 atoms Performance: 2.469 ns/day, 9.720 hours/ns, 28.578 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.627 | 33.627 | 33.627 | 0.0 | 96.10 Neigh | 0.47486 | 0.47486 | 0.47486 | 0.0 | 1.36 Comm | 0.1403 | 0.1403 | 0.1403 | 0.0 | 0.40 Output | 0.02177 | 0.02177 | 0.02177 | 0.0 | 0.06 Modify | 0.63437 | 0.63437 | 0.63437 | 0.0 | 1.81 Other | | 0.09313 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114504 ave 114504 max 114504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114504 Ave neighs/atom = 28.626 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 332.733810486574, Press = 157.406785647362 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.53 | 19.53 | 19.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 330.65372 -11.15289 0 159.76576 49.068594 3589722.4 18000 331.06166 -9.6232953 0 161.50622 43.015992 4231588.4 Loop time of 27.7642 on 1 procs for 1000 steps with 4000 atoms Performance: 3.112 ns/day, 7.712 hours/ns, 36.018 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.369 | 26.369 | 26.369 | 0.0 | 94.97 Neigh | 0.59223 | 0.59223 | 0.59223 | 0.0 | 2.13 Comm | 0.14719 | 0.14719 | 0.14719 | 0.0 | 0.53 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.56844 | 0.56844 | 0.56844 | 0.0 | 2.05 Other | | 0.08731 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4323 ave 4323 max 4323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96404 ave 96404 max 96404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96404 Ave neighs/atom = 24.101 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 332.761725348255, Press = 148.944852227991 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.53 | 19.53 | 19.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 331.06166 -9.6232953 0 161.50622 43.015992 4231588.4 19000 331.51797 -8.3769156 0 162.98848 35.890499 4984579.8 Loop time of 24.0037 on 1 procs for 1000 steps with 4000 atoms Performance: 3.599 ns/day, 6.668 hours/ns, 41.660 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.797 | 22.797 | 22.797 | 0.0 | 94.97 Neigh | 0.40921 | 0.40921 | 0.40921 | 0.0 | 1.70 Comm | 0.13919 | 0.13919 | 0.13919 | 0.0 | 0.58 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.56827 | 0.56827 | 0.56827 | 0.0 | 2.37 Other | | 0.09021 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4036 ave 4036 max 4036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81220 ave 81220 max 81220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81220 Ave neighs/atom = 20.305 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.78321697722, Press = 141.176163746487 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.54 | 19.54 | 19.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 331.51797 -8.3769156 0 162.98848 35.890499 4984579.8 20000 332.51635 -7.0867857 0 164.79468 30.903044 5871186.3 Loop time of 20.1425 on 1 procs for 1000 steps with 4000 atoms Performance: 4.289 ns/day, 5.595 hours/ns, 49.646 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.004 | 19.004 | 19.004 | 0.0 | 94.35 Neigh | 0.46268 | 0.46268 | 0.46268 | 0.0 | 2.30 Comm | 0.081447 | 0.081447 | 0.081447 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.45232 | 0.45232 | 0.45232 | 0.0 | 2.25 Other | | 0.1416 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3791 ave 3791 max 3791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 17.0845 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 332.813030955163, Press = 134.051233687505 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.54 | 19.54 | 19.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 332.51635 -7.0867857 0 164.79468 30.903044 5871186.3 21000 335.0367 -6.1461485 0 167.03812 26.444366 6913499.4 Loop time of 17.5268 on 1 procs for 1000 steps with 4000 atoms Performance: 4.930 ns/day, 4.869 hours/ns, 57.055 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.431 | 16.431 | 16.431 | 0.0 | 93.75 Neigh | 0.37005 | 0.37005 | 0.37005 | 0.0 | 2.11 Comm | 0.15693 | 0.15693 | 0.15693 | 0.0 | 0.90 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.47819 | 0.47819 | 0.47819 | 0.0 | 2.73 Other | | 0.09047 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3509 ave 3509 max 3509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57476 ave 57476 max 57476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57476 Ave neighs/atom = 14.369 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.858120353442, Press = 127.500480904735 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.55 | 19.55 | 19.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 335.0367 -6.1461485 0 167.03812 26.444366 6913499.4 22000 338.44927 -4.9567435 0 169.99151 22.655519 8131675 Loop time of 14.621 on 1 procs for 1000 steps with 4000 atoms Performance: 5.909 ns/day, 4.061 hours/ns, 68.395 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.544 | 13.544 | 13.544 | 0.0 | 92.63 Neigh | 0.39379 | 0.39379 | 0.39379 | 0.0 | 2.69 Comm | 0.085757 | 0.085757 | 0.085757 | 0.0 | 0.59 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.49536 | 0.49536 | 0.49536 | 0.0 | 3.39 Other | | 0.1023 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3280 ave 3280 max 3280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48751 ave 48751 max 48751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48751 Ave neighs/atom = 12.1877 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 332.855175062721, Press = 121.457220235593 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.55 | 19.55 | 19.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 338.44927 -4.9567435 0 169.99151 22.655519 8131675 23000 334.67056 -4.2491735 0 168.74583 19.218013 9571003.6 Loop time of 12.6578 on 1 procs for 1000 steps with 4000 atoms Performance: 6.826 ns/day, 3.516 hours/ns, 79.003 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.58 | 11.58 | 11.58 | 0.0 | 91.48 Neigh | 0.30562 | 0.30562 | 0.30562 | 0.0 | 2.41 Comm | 0.13291 | 0.13291 | 0.13291 | 0.0 | 1.05 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.56166 | 0.56166 | 0.56166 | 0.0 | 4.44 Other | | 0.07762 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3018 ave 3018 max 3018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41261 ave 41261 max 41261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41261 Ave neighs/atom = 10.3153 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 332.909412003075, Press = 115.891907323447 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.56 | 19.56 | 19.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 334.67056 -4.2491735 0 168.74583 19.218013 9571003.6 24000 335.38217 -3.6115211 0 169.75132 16.315531 11250061 Loop time of 11.1384 on 1 procs for 1000 steps with 4000 atoms Performance: 7.757 ns/day, 3.094 hours/ns, 89.779 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.211 | 10.211 | 10.211 | 0.0 | 91.67 Neigh | 0.31463 | 0.31463 | 0.31463 | 0.0 | 2.82 Comm | 0.11498 | 0.11498 | 0.11498 | 0.0 | 1.03 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.40122 | 0.40122 | 0.40122 | 0.0 | 3.60 Other | | 0.09665 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2833 ave 2833 max 2833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35150 ave 35150 max 35150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35150 Ave neighs/atom = 8.7875 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 332.878775644645, Press = 110.74069786521 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 335.38217 -3.6115211 0 169.75132 16.315531 11250061 25000 333.25156 -3.1723355 0 169.08917 13.748135 13223871 Loop time of 10.0971 on 1 procs for 1000 steps with 4000 atoms Performance: 8.557 ns/day, 2.805 hours/ns, 99.038 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0858 | 9.0858 | 9.0858 | 0.0 | 89.98 Neigh | 0.34735 | 0.34735 | 0.34735 | 0.0 | 3.44 Comm | 0.031295 | 0.031295 | 0.031295 | 0.0 | 0.31 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.5555 | 0.5555 | 0.5555 | 0.0 | 5.50 Other | | 0.07715 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29681 ave 29681 max 29681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29681 Ave neighs/atom = 7.42025 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 332.858948370743, Press = 105.974300131645 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.58 | 19.58 | 19.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 333.25156 -3.1723355 0 169.08917 13.748135 13223871 26000 338.8021 -2.6648502 0 172.46579 11.905695 15541196 Loop time of 8.40345 on 1 procs for 1000 steps with 4000 atoms Performance: 10.281 ns/day, 2.334 hours/ns, 118.999 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3486 | 7.3486 | 7.3486 | 0.0 | 87.45 Neigh | 0.31497 | 0.31497 | 0.31497 | 0.0 | 3.75 Comm | 0.10056 | 0.10056 | 0.10056 | 0.0 | 1.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.46266 | 0.46266 | 0.46266 | 0.0 | 5.51 Other | | 0.1766 | | | 2.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 6.246 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 332.870399379462, Press = 101.555741325141 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.59 | 19.59 | 19.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 338.8021 -2.6648502 0 172.46579 11.905695 15541196 27000 332.65374 -2.3257953 0 169.62669 9.9993601 18261488 Loop time of 7.24063 on 1 procs for 1000 steps with 4000 atoms Performance: 11.933 ns/day, 2.011 hours/ns, 138.109 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.29 | 6.29 | 6.29 | 0.0 | 86.87 Neigh | 0.35865 | 0.35865 | 0.35865 | 0.0 | 4.95 Comm | 0.086709 | 0.086709 | 0.086709 | 0.0 | 1.20 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.47928 | 0.47928 | 0.47928 | 0.0 | 6.62 Other | | 0.026 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2293 ave 2293 max 2293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21211 ave 21211 max 21211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21211 Ave neighs/atom = 5.30275 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 332.904140176007, Press = 97.4519318144336 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.61 | 19.61 | 19.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 332.65374 -2.3257953 0 169.62669 9.9993601 18261488 28000 330.35511 -1.9151906 0 168.84911 8.4773138 21432670 Loop time of 6.3159 on 1 procs for 1000 steps with 4000 atoms Performance: 13.680 ns/day, 1.754 hours/ns, 158.330 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5607 | 5.5607 | 5.5607 | 0.0 | 88.04 Neigh | 0.28305 | 0.28305 | 0.28305 | 0.0 | 4.48 Comm | 0.021271 | 0.021271 | 0.021271 | 0.0 | 0.34 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.39594 | 0.39594 | 0.39594 | 0.0 | 6.27 Other | | 0.05488 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2147 ave 2147 max 2147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18102 ave 18102 max 18102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18102 Ave neighs/atom = 4.5255 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 332.81453077004, Press = 93.6312008210379 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.62 | 19.62 | 19.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 330.35511 -1.9151906 0 168.84911 8.4773138 21432670 29000 332.88243 -1.4990467 0 170.57165 7.3281615 25164492 Loop time of 5.81597 on 1 procs for 1000 steps with 4000 atoms Performance: 14.856 ns/day, 1.616 hours/ns, 171.940 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6611 | 4.6611 | 4.6611 | 0.0 | 80.14 Neigh | 0.29216 | 0.29216 | 0.29216 | 0.0 | 5.02 Comm | 0.20019 | 0.20019 | 0.20019 | 0.0 | 3.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.53773 | 0.53773 | 0.53773 | 0.0 | 9.25 Other | | 0.1247 | | | 2.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15347 ave 15347 max 15347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15347 Ave neighs/atom = 3.83675 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 332.805764262694, Press = 90.0731619866001 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.63 | 19.63 | 19.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 332.88243 -1.4990467 0 170.57165 7.3281615 25164492 30000 330.00078 -1.3564928 0 169.22465 6.1918478 29555601 Loop time of 5.11875 on 1 procs for 1000 steps with 4000 atoms Performance: 16.879 ns/day, 1.422 hours/ns, 195.360 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2609 | 4.2609 | 4.2609 | 0.0 | 83.24 Neigh | 0.25831 | 0.25831 | 0.25831 | 0.0 | 5.05 Comm | 0.019874 | 0.019874 | 0.019874 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49558 | 0.49558 | 0.49558 | 0.0 | 9.68 Other | | 0.08409 | | | 1.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1899 ave 1899 max 1899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13005 ave 13005 max 13005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13005 Ave neighs/atom = 3.25125 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 332.844448818893, Press = 86.7536424198035 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.65 | 19.65 | 19.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 330.00078 -1.3564928 0 169.22465 6.1918478 29555601 31000 332.3166 -1.2179748 0 170.56024 5.2850277 34694287 Loop time of 4.4996 on 1 procs for 1000 steps with 4000 atoms Performance: 19.202 ns/day, 1.250 hours/ns, 222.242 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6872 | 3.6872 | 3.6872 | 0.0 | 81.94 Neigh | 0.16435 | 0.16435 | 0.16435 | 0.0 | 3.65 Comm | 0.048943 | 0.048943 | 0.048943 | 0.0 | 1.09 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.49735 | 0.49735 | 0.49735 | 0.0 | 11.05 Other | | 0.1018 | | | 2.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1803 ave 1803 max 1803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11031 ave 11031 max 11031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11031 Ave neighs/atom = 2.75775 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 332.863772631269, Press = 83.6499104506148 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.67 | 19.67 | 19.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 332.3166 -1.2179748 0 170.56024 5.2850277 34694287 32000 337.45776 -1.1967575 0 173.23898 4.5330436 40699993 Loop time of 3.95754 on 1 procs for 1000 steps with 4000 atoms Performance: 21.832 ns/day, 1.099 hours/ns, 252.682 timesteps/s 33.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1804 | 3.1804 | 3.1804 | 0.0 | 80.36 Neigh | 0.29124 | 0.29124 | 0.29124 | 0.0 | 7.36 Comm | 0.076508 | 0.076508 | 0.076508 | 0.0 | 1.93 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.38318 | 0.38318 | 0.38318 | 0.0 | 9.68 Other | | 0.02619 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1640 ave 1640 max 1640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9333 ave 9333 max 9333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9333 Ave neighs/atom = 2.33325 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 332.875965825823, Press = 80.7434126298395 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.7 | 19.7 | 19.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 337.45776 -1.1967575 0 173.23898 4.5330436 40699993 33000 331.67476 -1.0017723 0 170.44467 3.8125792 47737042 Loop time of 3.73854 on 1 procs for 1000 steps with 4000 atoms Performance: 23.111 ns/day, 1.038 hours/ns, 267.484 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8226 | 2.8226 | 2.8226 | 0.0 | 75.50 Neigh | 0.21569 | 0.21569 | 0.21569 | 0.0 | 5.77 Comm | 0.048119 | 0.048119 | 0.048119 | 0.0 | 1.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.57798 | 0.57798 | 0.57798 | 0.0 | 15.46 Other | | 0.0741 | | | 1.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1544 ave 1544 max 1544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7900 ave 7900 max 7900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7900 Ave neighs/atom = 1.975 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 332.863879255471, Press = 78.018244942173 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.73 | 19.73 | 19.73 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 331.67476 -1.0017723 0 170.44467 3.8125792 47737042 34000 329.75383 -0.7530104 0 169.70048 3.2517912 55976241 Loop time of 3.41189 on 1 procs for 1000 steps with 4000 atoms Performance: 25.323 ns/day, 0.948 hours/ns, 293.093 timesteps/s 32.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5899 | 2.5899 | 2.5899 | 0.0 | 75.91 Neigh | 0.24952 | 0.24952 | 0.24952 | 0.0 | 7.31 Comm | 0.07846 | 0.07846 | 0.07846 | 0.0 | 2.30 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.4249 | 0.4249 | 0.4249 | 0.0 | 12.45 Other | | 0.06903 | | | 2.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6779 ave 6779 max 6779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6779 Ave neighs/atom = 1.69475 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 332.887187368657, Press = 75.4593928563388 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.75 | 19.75 | 19.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 329.75383 -0.7530104 0 169.70048 3.2517912 55976241 35000 333.17396 -0.67494284 0 171.54645 2.7939218 65606875 Loop time of 3.08354 on 1 procs for 1000 steps with 4000 atoms Performance: 28.020 ns/day, 0.857 hours/ns, 324.303 timesteps/s 33.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2799 | 2.2799 | 2.2799 | 0.0 | 73.94 Neigh | 0.14603 | 0.14603 | 0.14603 | 0.0 | 4.74 Comm | 0.025693 | 0.025693 | 0.025693 | 0.0 | 0.83 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.5192 | 0.5192 | 0.5192 | 0.0 | 16.84 Other | | 0.1127 | | | 3.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1378 ave 1378 max 1378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5699 ave 5699 max 5699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5699 Ave neighs/atom = 1.42475 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 332.893874787668, Press = 73.0531463720873 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.78 | 19.78 | 19.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 333.17396 -0.67494284 0 171.54645 2.7939218 65606875 36000 332.11856 -0.43664504 0 171.2392 2.3953242 76889451 Loop time of 2.82998 on 1 procs for 1000 steps with 4000 atoms Performance: 30.530 ns/day, 0.786 hours/ns, 353.359 timesteps/s 31.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9524 | 1.9524 | 1.9524 | 0.0 | 68.99 Neigh | 0.15918 | 0.15918 | 0.15918 | 0.0 | 5.62 Comm | 0.019721 | 0.019721 | 0.019721 | 0.0 | 0.70 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54831 | 0.54831 | 0.54831 | 0.0 | 19.37 Other | | 0.1503 | | | 5.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1293 ave 1293 max 1293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4923 Ave neighs/atom = 1.23075 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 332.912544155594, Press = 70.7874937598852 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.83 | 19.83 | 19.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 332.11856 -0.43664504 0 171.2392 2.3953242 76889451 37000 334.10391 -0.41658447 0 172.28551 2.0535365 90090074 Loop time of 2.67222 on 1 procs for 1000 steps with 4000 atoms Performance: 32.333 ns/day, 0.742 hours/ns, 374.220 timesteps/s 31.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0054 | 2.0054 | 2.0054 | 0.0 | 75.05 Neigh | 0.19913 | 0.19913 | 0.19913 | 0.0 | 7.45 Comm | 0.011226 | 0.011226 | 0.011226 | 0.0 | 0.42 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.41699 | 0.41699 | 0.41699 | 0.0 | 15.60 Other | | 0.03942 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1210 ave 1210 max 1210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4179 ave 4179 max 4179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4179 Ave neighs/atom = 1.04475 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 332.913020544769, Press = 68.6511855578579 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.87 | 19.87 | 19.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 334.10391 -0.41658447 0 172.28551 2.0535365 90090074 38000 336.00924 -0.48232288 0 173.20466 1.7558616 1.0553855e+08 Loop time of 2.36879 on 1 procs for 1000 steps with 4000 atoms Performance: 36.474 ns/day, 0.658 hours/ns, 422.156 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.615 | 1.615 | 1.615 | 0.0 | 68.18 Neigh | 0.24491 | 0.24491 | 0.24491 | 0.0 | 10.34 Comm | 0.018629 | 0.018629 | 0.018629 | 0.0 | 0.79 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.43155 | 0.43155 | 0.43155 | 0.0 | 18.22 Other | | 0.05871 | | | 2.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3501 ave 3501 max 3501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3501 Ave neighs/atom = 0.87525 Neighbor list builds = 46 Dangerous builds = 0 flag: Temp = 332.921972535602, Press = 66.634206537687 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.95 | 19.95 | 19.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 336.00924 -0.48232288 0 173.20466 1.7558616 1.0553855e+08 39000 332.3831 -0.36081525 0 171.45177 1.4839859 1.2363857e+08 Loop time of 2.20339 on 1 procs for 1000 steps with 4000 atoms Performance: 39.212 ns/day, 0.612 hours/ns, 453.846 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.508 | 1.508 | 1.508 | 0.0 | 68.44 Neigh | 0.21438 | 0.21438 | 0.21438 | 0.0 | 9.73 Comm | 0.03157 | 0.03157 | 0.03157 | 0.0 | 1.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34066 | 0.34066 | 0.34066 | 0.0 | 15.46 Other | | 0.1087 | | | 4.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1079 ave 1079 max 1079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2945 Ave neighs/atom = 0.73625 Neighbor list builds = 49 Dangerous builds = 0 flag: Temp = 332.971448361636, Press = 64.7275714433594 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.01 | 20.01 | 20.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 332.3831 -0.36081525 0 171.45177 1.4839859 1.2363857e+08 40000 338.75668 -0.32322582 0 174.78394 1.2875714 1.4473578e+08 Loop time of 2.11762 on 1 procs for 1000 steps with 4000 atoms Performance: 40.801 ns/day, 0.588 hours/ns, 472.229 timesteps/s 31.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3456 | 1.3456 | 1.3456 | 0.0 | 63.54 Neigh | 0.18772 | 0.18772 | 0.18772 | 0.0 | 8.86 Comm | 0.042327 | 0.042327 | 0.042327 | 0.0 | 2.00 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.49308 | 0.49308 | 0.49308 | 0.0 | 23.28 Other | | 0.04882 | | | 2.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2490 ave 2490 max 2490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2490 Ave neighs/atom = 0.6225 Neighbor list builds = 50 Dangerous builds = 0 flag: Temp = 332.975633626152, Press = 62.922690634038 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.07 | 20.07 | 20.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 338.75668 -0.32322582 0 174.78394 1.2875714 1.4473578e+08 41000 334.78644 -0.31108852 0 172.74381 1.0902085 1.6933197e+08 Loop time of 1.80585 on 1 procs for 1000 steps with 4000 atoms Performance: 47.844 ns/day, 0.502 hours/ns, 553.755 timesteps/s 34.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2498 | 1.2498 | 1.2498 | 0.0 | 69.21 Neigh | 0.17261 | 0.17261 | 0.17261 | 0.0 | 9.56 Comm | 0.042967 | 0.042967 | 0.042967 | 0.0 | 2.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32579 | 0.32579 | 0.32579 | 0.0 | 18.04 Other | | 0.01465 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 945 ave 945 max 945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2179 ave 2179 max 2179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2179 Ave neighs/atom = 0.54475 Neighbor list builds = 51 Dangerous builds = 0 flag: Temp = 332.957145567652, Press = 61.212099912409 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.17 | 20.17 | 20.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 334.78644 -0.31108852 0 172.74381 1.0902085 1.6933197e+08 42000 326.86449 -0.17098913 0 168.78897 0.91290373 1.9809696e+08 Loop time of 1.70218 on 1 procs for 1000 steps with 4000 atoms Performance: 50.758 ns/day, 0.473 hours/ns, 587.480 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1588 | 1.1588 | 1.1588 | 0.0 | 68.08 Neigh | 0.23287 | 0.23287 | 0.23287 | 0.0 | 13.68 Comm | 0.0321 | 0.0321 | 0.0321 | 0.0 | 1.89 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.23221 | 0.23221 | 0.23221 | 0.0 | 13.64 Other | | 0.04612 | | | 2.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 881 ave 881 max 881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1842 ave 1842 max 1842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1842 Ave neighs/atom = 0.4605 Neighbor list builds = 54 Dangerous builds = 0 flag: Temp = 332.940326731955, Press = 59.5892014470095 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.29 | 20.29 | 20.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 326.86449 -0.17098913 0 168.78897 0.91290373 1.9809696e+08 43000 331.3403 -0.06665137 0 171.2069 0.79476681 2.3164336e+08 Loop time of 1.58652 on 1 procs for 1000 steps with 4000 atoms Performance: 54.459 ns/day, 0.441 hours/ns, 630.312 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91898 | 0.91898 | 0.91898 | 0.0 | 57.92 Neigh | 0.27437 | 0.27437 | 0.27437 | 0.0 | 17.29 Comm | 0.02001 | 0.02001 | 0.02001 | 0.0 | 1.26 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.35994 | 0.35994 | 0.35994 | 0.0 | 22.69 Other | | 0.01319 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 835 ave 835 max 835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1584 ave 1584 max 1584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584 Ave neighs/atom = 0.396 Neighbor list builds = 57 Dangerous builds = 0 flag: Temp = 332.922890694811, Press = 58.0476741407776 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.41 | 20.41 | 20.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 331.3403 -0.06665137 0 171.2069 0.79476681 2.3164336e+08 44000 332.01894 -0.14002917 0 171.48432 0.67550019 2.7091007e+08 Loop time of 1.53731 on 1 procs for 1000 steps with 4000 atoms Performance: 56.202 ns/day, 0.427 hours/ns, 650.486 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95883 | 0.95883 | 0.95883 | 0.0 | 62.37 Neigh | 0.26822 | 0.26822 | 0.26822 | 0.0 | 17.45 Comm | 0.027704 | 0.027704 | 0.027704 | 0.0 | 1.80 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.27168 | 0.27168 | 0.27168 | 0.0 | 17.67 Other | | 0.01085 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 806 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1349 ave 1349 max 1349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1349 Ave neighs/atom = 0.33725 Neighbor list builds = 60 Dangerous builds = 0 flag: Temp = 332.926604757956, Press = 56.5818661429019 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.55 | 20.55 | 20.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 332.01894 -0.14002917 0 171.48432 0.67550019 2.7091007e+08 45000 335.74122 -0.14825162 0 173.40019 0.5860724 3.1665913e+08 Loop time of 1.51559 on 1 procs for 1000 steps with 4000 atoms Performance: 57.007 ns/day, 0.421 hours/ns, 659.807 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9145 | 0.9145 | 0.9145 | 0.0 | 60.34 Neigh | 0.22969 | 0.22969 | 0.22969 | 0.0 | 15.15 Comm | 0.055295 | 0.055295 | 0.055295 | 0.0 | 3.65 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.30502 | 0.30502 | 0.30502 | 0.0 | 20.13 Other | | 0.01106 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 779 ave 779 max 779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1164 ave 1164 max 1164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1164 Ave neighs/atom = 0.291 Neighbor list builds = 63 Dangerous builds = 0 flag: Temp = 332.907358878632, Press = 55.1864654119596 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.7 | 20.7 | 20.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 335.74122 -0.14825162 0 173.40019 0.5860724 3.1665913e+08 46000 336.39164 -0.10072056 0 173.78392 0.50120538 3.7020742e+08 Loop time of 1.55367 on 1 procs for 1000 steps with 4000 atoms Performance: 55.610 ns/day, 0.432 hours/ns, 643.638 timesteps/s 32.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61442 | 0.61442 | 0.61442 | 0.0 | 39.55 Neigh | 0.38336 | 0.38336 | 0.38336 | 0.0 | 24.67 Comm | 0.0086091 | 0.0086091 | 0.0086091 | 0.0 | 0.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.5354 | 0.5354 | 0.5354 | 0.0 | 34.46 Other | | 0.01185 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 749 ave 749 max 749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 994 ave 994 max 994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 994 Ave neighs/atom = 0.2485 Neighbor list builds = 67 Dangerous builds = 0 flag: Temp = 332.921659378475, Press = 53.8568232739222 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.87 | 20.87 | 20.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 336.39164 -0.10072056 0 173.78392 0.50120538 3.7020742e+08 47000 329.45344 -0.10619131 0 170.19202 0.42016116 4.3256524e+08 Loop time of 1.46035 on 1 procs for 1000 steps with 4000 atoms Performance: 59.164 ns/day, 0.406 hours/ns, 684.768 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74038 | 0.74038 | 0.74038 | 0.0 | 50.70 Neigh | 0.41571 | 0.41571 | 0.41571 | 0.0 | 28.47 Comm | 0.019551 | 0.019551 | 0.019551 | 0.0 | 1.34 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.25699 | 0.25699 | 0.25699 | 0.0 | 17.60 Other | | 0.02769 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 713 ave 713 max 713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 830 ave 830 max 830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 830 Ave neighs/atom = 0.2075 Neighbor list builds = 70 Dangerous builds = 0 flag: Temp = 332.910749501709, Press = 52.5884659484283 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.11 | 21.11 | 21.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 329.45344 -0.10619131 0 170.19202 0.42016116 4.3256524e+08 48000 333.3552 -0.076916555 0 172.23816 0.36392813 5.0530837e+08 Loop time of 1.52232 on 1 procs for 1000 steps with 4000 atoms Performance: 56.756 ns/day, 0.423 hours/ns, 656.894 timesteps/s 29.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75696 | 0.75696 | 0.75696 | 0.0 | 49.72 Neigh | 0.30673 | 0.30673 | 0.30673 | 0.0 | 20.15 Comm | 0.019919 | 0.019919 | 0.019919 | 0.0 | 1.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40403 | 0.40403 | 0.40403 | 0.0 | 26.54 Other | | 0.03465 | | | 2.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 675 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 682 ave 682 max 682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 682 Ave neighs/atom = 0.1705 Neighbor list builds = 70 Dangerous builds = 0 flag: Temp = 332.906928337146, Press = 51.3774375416326 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.31 | 21.31 | 21.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 333.3552 -0.076916555 0 172.23816 0.36392813 5.0530837e+08 49000 331.3587 -0.06968687 0 171.21337 0.30988611 5.9040921e+08 Loop time of 1.38018 on 1 procs for 1000 steps with 4000 atoms Performance: 62.601 ns/day, 0.383 hours/ns, 724.544 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67294 | 0.67294 | 0.67294 | 0.0 | 48.76 Neigh | 0.33158 | 0.33158 | 0.33158 | 0.0 | 24.02 Comm | 0.0068831 | 0.0068831 | 0.0068831 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31865 | 0.31865 | 0.31865 | 0.0 | 23.09 Other | | 0.05009 | | | 3.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 632 ave 632 max 632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559 ave 559 max 559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559 Ave neighs/atom = 0.13975 Neighbor list builds = 71 Dangerous builds = 0 flag: Temp = 332.919407860731, Press = 50.2200660637985 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.61 | 21.61 | 21.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 331.3587 -0.06968687 0 171.21337 0.30988611 5.9040921e+08 50000 331.85749 -0.069409113 0 171.47148 0.26547788 6.8961967e+08 Loop time of 1.39645 on 1 procs for 1000 steps with 4000 atoms Performance: 61.871 ns/day, 0.388 hours/ns, 716.100 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62198 | 0.62198 | 0.62198 | 0.0 | 44.54 Neigh | 0.44886 | 0.44886 | 0.44886 | 0.0 | 32.14 Comm | 0.0070572 | 0.0070572 | 0.0070572 | 0.0 | 0.51 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.27268 | 0.27268 | 0.27268 | 0.0 | 19.53 Other | | 0.04586 | | | 3.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 610 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478 ave 478 max 478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478 Ave neighs/atom = 0.1195 Neighbor list builds = 76 Dangerous builds = 0 flag: Temp = 332.932873564832, Press = 49.1129416325581 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.93 | 21.93 | 21.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 331.85749 -0.069409113 0 171.47148 0.26547788 6.8961967e+08 51000 336.83616 -0.090658472 0 174.02376 0.23075269 8.0517892e+08 Loop time of 1.5073 on 1 procs for 1000 steps with 4000 atoms Performance: 57.321 ns/day, 0.419 hours/ns, 663.439 timesteps/s 32.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68298 | 0.68298 | 0.68298 | 0.0 | 45.31 Neigh | 0.36751 | 0.36751 | 0.36751 | 0.0 | 24.38 Comm | 0.0072098 | 0.0072098 | 0.0072098 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44033 | 0.44033 | 0.44033 | 0.0 | 29.21 Other | | 0.009234 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 582 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454 Ave neighs/atom = 0.1135 Neighbor list builds = 79 Dangerous builds = 0 flag: Temp = 332.936084960894, Press = 48.0529413938632 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.28 | 22.28 | 22.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 336.83616 -0.090658472 0 174.02376 0.23075269 8.0517892e+08 52000 337.24307 -0.09428167 0 174.23048 0.19790655 9.3990688e+08 Loop time of 1.48592 on 1 procs for 1000 steps with 4000 atoms Performance: 58.146 ns/day, 0.413 hours/ns, 672.982 timesteps/s 32.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55071 | 0.55071 | 0.55071 | 0.0 | 37.06 Neigh | 0.5271 | 0.5271 | 0.5271 | 0.0 | 35.47 Comm | 0.0067472 | 0.0067472 | 0.0067472 | 0.0 | 0.45 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.36823 | 0.36823 | 0.36823 | 0.0 | 24.78 Other | | 0.03312 | | | 2.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 544 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392 Ave neighs/atom = 0.098 Neighbor list builds = 83 Dangerous builds = 0 flag: Temp = 332.936015712593, Press = 47.0371955435485 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.77 | 22.77 | 22.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 337.24307 -0.09428167 0 174.23048 0.19790655 9.3990688e+08 53000 320.87882 -0.04564056 0 165.82025 0.16139131 1.0971202e+09 Loop time of 1.46721 on 1 procs for 1000 steps with 4000 atoms Performance: 58.887 ns/day, 0.408 hours/ns, 681.564 timesteps/s 33.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43643 | 0.43643 | 0.43643 | 0.0 | 29.75 Neigh | 0.61706 | 0.61706 | 0.61706 | 0.0 | 42.06 Comm | 0.0066953 | 0.0066953 | 0.0066953 | 0.0 | 0.46 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.39917 | 0.39917 | 0.39917 | 0.0 | 27.21 Other | | 0.007809 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 509 ave 509 max 509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352 Ave neighs/atom = 0.088 Neighbor list builds = 88 Dangerous builds = 0 flag: Temp = 332.936035297567, Press = 46.063056581792 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 23.32 | 23.32 | 23.32 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 320.87882 -0.04564056 0 165.82025 0.16139131 1.0971202e+09 54000 330.10901 -0.055064802 0 170.58202 0.14247782 1.2795376e+09 Loop time of 1.61562 on 1 procs for 1000 steps with 4000 atoms Performance: 53.478 ns/day, 0.449 hours/ns, 618.958 timesteps/s 32.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5057 | 0.5057 | 0.5057 | 0.0 | 31.30 Neigh | 0.67348 | 0.67348 | 0.67348 | 0.0 | 41.69 Comm | 0.018782 | 0.018782 | 0.018782 | 0.0 | 1.16 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.38488 | 0.38488 | 0.38488 | 0.0 | 23.82 Other | | 0.03276 | | | 2.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 478 ave 478 max 478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309 ave 309 max 309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309 Ave neighs/atom = 0.07725 Neighbor list builds = 90 Dangerous builds = 0 flag: Temp = 332.907160408172, Press = 45.1280567899857 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 23.92 | 23.92 | 23.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 330.10901 -0.055064802 0 170.58202 0.14247782 1.2795376e+09 55000 333.23291 -0.036183592 0 172.21568 0.12317935 1.4929772e+09 Loop time of 1.6567 on 1 procs for 1000 steps with 4000 atoms Performance: 52.152 ns/day, 0.460 hours/ns, 603.610 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55655 | 0.55655 | 0.55655 | 0.0 | 33.59 Neigh | 0.64467 | 0.64467 | 0.64467 | 0.0 | 38.91 Comm | 0.019146 | 0.019146 | 0.019146 | 0.0 | 1.16 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.40518 | 0.40518 | 0.40518 | 0.0 | 24.46 Other | | 0.03112 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 444 ave 444 max 444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242 Ave neighs/atom = 0.0605 Neighbor list builds = 98 Dangerous builds = 84 flag: Temp = 332.916633730597, Press = 44.22995684383 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.58 | 24.58 | 24.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 333.23291 -0.036183592 0 172.21568 0.12317935 1.4929772e+09 56000 335.75177 -0.031424248 0 173.52247 0.10641523 1.7415418e+09 Loop time of 1.80288 on 1 procs for 1000 steps with 4000 atoms Performance: 47.923 ns/day, 0.501 hours/ns, 554.669 timesteps/s 33.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48646 | 0.48646 | 0.48646 | 0.0 | 26.98 Neigh | 0.86078 | 0.86078 | 0.86078 | 0.0 | 47.74 Comm | 0.010098 | 0.010098 | 0.010098 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43778 | 0.43778 | 0.43778 | 0.0 | 24.28 Other | | 0.007741 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 425 ave 425 max 425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186 ave 186 max 186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186 Ave neighs/atom = 0.0465 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.920945173533, Press = 43.3666328735834 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.3 | 25.3 | 25.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 335.75177 -0.031424248 0 173.52247 0.10641523 1.7415418e+09 57000 331.34796 -0.018000013 0 171.25951 0.090041793 2.0312113e+09 Loop time of 1.82456 on 1 procs for 1000 steps with 4000 atoms Performance: 47.354 ns/day, 0.507 hours/ns, 548.078 timesteps/s 33.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42939 | 0.42939 | 0.42939 | 0.0 | 23.53 Neigh | 1.0746 | 1.0746 | 1.0746 | 0.0 | 58.89 Comm | 0.0092328 | 0.0092328 | 0.0092328 | 0.0 | 0.51 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.3046 | 0.3046 | 0.3046 | 0.0 | 16.69 Other | | 0.006756 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156 Ave neighs/atom = 0.039 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.921136361303, Press = 42.5361372561532 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.43 | 26.43 | 26.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 331.34796 -0.018000013 0 171.25951 0.090041793 2.0312113e+09 58000 330.79953 -0.023247939 0 170.97077 0.077088676 2.3686274e+09 Loop time of 2.04073 on 1 procs for 1000 steps with 4000 atoms Performance: 42.338 ns/day, 0.567 hours/ns, 490.022 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55342 | 0.55342 | 0.55342 | 0.0 | 27.12 Neigh | 1.1255 | 1.1255 | 1.1255 | 0.0 | 55.15 Comm | 0.0086219 | 0.0086219 | 0.0086219 | 0.0 | 0.42 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.34552 | 0.34552 | 0.34552 | 0.0 | 16.93 Other | | 0.007639 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 374 ave 374 max 374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139 ave 139 max 139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139 Ave neighs/atom = 0.03475 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.927787498474, Press = 41.736660512358 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 27.5 | 27.5 | 27.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 330.79953 -0.023247939 0 170.97077 0.077088676 2.3686274e+09 59000 332.94519 -0.011064048 0 172.09207 0.066569203 2.7610054e+09 Loop time of 2.20826 on 1 procs for 1000 steps with 4000 atoms Performance: 39.126 ns/day, 0.613 hours/ns, 452.845 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56514 | 0.56514 | 0.56514 | 0.0 | 25.59 Neigh | 1.0954 | 1.0954 | 1.0954 | 0.0 | 49.61 Comm | 0.025501 | 0.025501 | 0.025501 | 0.0 | 1.15 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.49395 | 0.49395 | 0.49395 | 0.0 | 22.37 Other | | 0.02821 | | | 1.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 359 ave 359 max 359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117 ave 117 max 117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117 Ave neighs/atom = 0.02925 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.920674341219, Press = 40.9665158115856 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 28.68 | 28.68 | 28.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 332.94519 -0.011064048 0 172.09207 0.066569203 2.7610054e+09 60000 330.31061 -0.010326423 0 170.73097 0.056661117 3.2181089e+09 Loop time of 2.17205 on 1 procs for 1000 steps with 4000 atoms Performance: 39.778 ns/day, 0.603 hours/ns, 460.395 timesteps/s 32.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42131 | 0.42131 | 0.42131 | 0.0 | 19.40 Neigh | 1.2344 | 1.2344 | 1.2344 | 0.0 | 56.83 Comm | 0.010647 | 0.010647 | 0.010647 | 0.0 | 0.49 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.49826 | 0.49826 | 0.49826 | 0.0 | 22.94 Other | | 0.007394 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 341 ave 341 max 341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111 ave 111 max 111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111 Ave neighs/atom = 0.02775 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.916359344062, Press = 40.2241406928341 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 29.97 | 29.97 | 29.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 330.31061 -0.010326423 0 170.73097 0.056661117 3.2181089e+09 61000 334.54987 -0.014184518 0 172.91843 0.049262786 3.749318e+09 Loop time of 2.37362 on 1 procs for 1000 steps with 4000 atoms Performance: 36.400 ns/day, 0.659 hours/ns, 421.298 timesteps/s 33.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48317 | 0.48317 | 0.48317 | 0.0 | 20.36 Neigh | 1.5034 | 1.5034 | 1.5034 | 0.0 | 63.34 Comm | 0.052936 | 0.052936 | 0.052936 | 0.0 | 2.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32663 | 0.32663 | 0.32663 | 0.0 | 13.76 Other | | 0.007457 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 324 ave 324 max 324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87 ave 87 max 87 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87 Ave neighs/atom = 0.02175 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.901619661401, Press = 39.508074343711 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 32.12 | 32.12 | 32.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 334.54987 -0.014184518 0 172.91843 0.049262786 3.749318e+09 62000 334.56994 -0.011785297 0 172.93121 0.042279618 4.3682986e+09 Loop time of 2.58317 on 1 procs for 1000 steps with 4000 atoms Performance: 33.447 ns/day, 0.718 hours/ns, 387.122 timesteps/s 32.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45152 | 0.45152 | 0.45152 | 0.0 | 17.48 Neigh | 1.7122 | 1.7122 | 1.7122 | 0.0 | 66.28 Comm | 0.012561 | 0.012561 | 0.012561 | 0.0 | 0.49 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.37944 | 0.37944 | 0.37944 | 0.0 | 14.69 Other | | 0.02737 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 307 ave 307 max 307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80 Ave neighs/atom = 0.02 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.891558862086, Press = 38.8169585110054 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 33.71 | 33.71 | 33.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 334.56994 -0.011785297 0 172.93121 0.042279618 4.3682986e+09 63000 338.03117 -0.0096571957 0 174.72248 0.036659639 5.0902465e+09 Loop time of 2.73384 on 1 procs for 1000 steps with 4000 atoms Performance: 31.604 ns/day, 0.759 hours/ns, 365.786 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33071 | 0.33071 | 0.33071 | 0.0 | 12.10 Neigh | 1.799 | 1.799 | 1.799 | 0.0 | 65.81 Comm | 0.10835 | 0.10835 | 0.10835 | 0.0 | 3.96 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.44383 | 0.44383 | 0.44383 | 0.0 | 16.23 Other | | 0.05189 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67 ave 67 max 67 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67 Ave neighs/atom = 0.01675 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.904452059009, Press = 38.1495251773948 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 36.02 | 36.02 | 36.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 338.03117 -0.0096571957 0 174.72248 0.036659639 5.0902465e+09 64000 330.23635 -0.0032589672 0 170.69965 0.03075073 5.9289805e+09 Loop time of 2.89737 on 1 procs for 1000 steps with 4000 atoms Performance: 29.820 ns/day, 0.805 hours/ns, 345.140 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31642 | 0.31642 | 0.31642 | 0.0 | 10.92 Neigh | 2.0629 | 2.0629 | 2.0629 | 0.0 | 71.20 Comm | 0.061388 | 0.061388 | 0.061388 | 0.0 | 2.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.43783 | 0.43783 | 0.43783 | 0.0 | 15.11 Other | | 0.0188 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71 ave 71 max 71 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71 Ave neighs/atom = 0.01775 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.894220250477, Press = 37.50458257917 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 38.58 | 38.58 | 38.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 330.23635 -0.0032589672 0 170.69965 0.03075073 5.9289805e+09 65000 332.36084 -0.00091176001 0 171.80017 0.026586084 6.9021349e+09 Loop time of 3.40091 on 1 procs for 1000 steps with 4000 atoms Performance: 25.405 ns/day, 0.945 hours/ns, 294.039 timesteps/s 32.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3728 | 0.3728 | 0.3728 | 0.0 | 10.96 Neigh | 2.5531 | 2.5531 | 2.5531 | 0.0 | 75.07 Comm | 0.027581 | 0.027581 | 0.027581 | 0.0 | 0.81 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.43983 | 0.43983 | 0.43983 | 0.0 | 12.93 Other | | 0.00756 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 255 ave 255 max 255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58 Ave neighs/atom = 0.0145 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.873967226791, Press = 36.8810228059886 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 42.12 | 42.12 | 42.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 332.36084 -0.00091176001 0 171.80017 0.026586084 6.9021349e+09 66000 334.66523 -0.0087066183 0 172.98354 0.023000351 8.0354342e+09 Loop time of 3.53576 on 1 procs for 1000 steps with 4000 atoms Performance: 24.436 ns/day, 0.982 hours/ns, 282.825 timesteps/s 32.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41441 | 0.41441 | 0.41441 | 0.0 | 11.72 Neigh | 2.7183 | 2.7183 | 2.7183 | 0.0 | 76.88 Comm | 0.058492 | 0.058492 | 0.058492 | 0.0 | 1.65 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.33716 | 0.33716 | 0.33716 | 0.0 | 9.54 Other | | 0.007349 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 241 ave 241 max 241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45 ave 45 max 45 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45 Ave neighs/atom = 0.01125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.861121553129, Press = 36.2778085991913 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.85 | 44.85 | 44.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 334.66523 -0.0087066183 0 172.98354 0.023000351 8.0354342e+09 67000 334.19655 -0.0079425028 0 172.74204 0.019721989 9.3549261e+09 Loop time of 3.76526 on 1 procs for 1000 steps with 4000 atoms Performance: 22.947 ns/day, 1.046 hours/ns, 265.586 timesteps/s 32.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42785 | 0.42785 | 0.42785 | 0.0 | 11.36 Neigh | 3.1001 | 3.1001 | 3.1001 | 0.0 | 82.33 Comm | 0.04728 | 0.04728 | 0.04728 | 0.0 | 1.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18267 | 0.18267 | 0.18267 | 0.0 | 4.85 Other | | 0.007393 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 0.01 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.854022509043, Press = 35.6939660005411 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 49.11 | 49.11 | 49.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 334.19655 -0.0079425028 0 172.74204 0.019721989 9.3549261e+09 68000 338.26866 -0.0106857 0 174.84421 0.017143911 1.0892994e+10 Loop time of 4.00315 on 1 procs for 1000 steps with 4000 atoms Performance: 21.583 ns/day, 1.112 hours/ns, 249.803 timesteps/s 32.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31986 | 0.31986 | 0.31986 | 0.0 | 7.99 Neigh | 3.2537 | 3.2537 | 3.2537 | 0.0 | 81.28 Comm | 0.050389 | 0.050389 | 0.050389 | 0.0 | 1.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.35189 | 0.35189 | 0.35189 | 0.0 | 8.79 Other | | 0.02728 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 218 ave 218 max 218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 0.01 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.865282115306, Press = 35.1285824026286 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 53.83 | 53.83 | 53.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 338.26866 -0.0106857 0 174.84421 0.017143911 1.0892994e+10 69000 323.52218 -0.00095966647 0 167.23132 0.014091524 1.2675748e+10 Loop time of 4.44634 on 1 procs for 1000 steps with 4000 atoms Performance: 19.432 ns/day, 1.235 hours/ns, 224.904 timesteps/s 32.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56788 | 0.56788 | 0.56788 | 0.0 | 12.77 Neigh | 3.5102 | 3.5102 | 3.5102 | 0.0 | 78.95 Comm | 0.059684 | 0.059684 | 0.059684 | 0.0 | 1.34 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.30167 | 0.30167 | 0.30167 | 0.0 | 6.78 Other | | 0.006846 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 212 ave 212 max 212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38 ave 38 max 38 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38 Ave neighs/atom = 0.0095 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.848627710691, Press = 34.5807979461264 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 59.02 | 59.02 | 59.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 323.52218 -0.00095966647 0 167.23132 0.014091524 1.2675748e+10 70000 333.78891 -0.0004365297 0 172.53883 0.012496382 1.4747531e+10 Loop time of 4.78935 on 1 procs for 1000 steps with 4000 atoms Performance: 18.040 ns/day, 1.330 hours/ns, 208.797 timesteps/s 31.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45081 | 0.45081 | 0.45081 | 0.0 | 9.41 Neigh | 3.8085 | 3.8085 | 3.8085 | 0.0 | 79.52 Comm | 0.078662 | 0.078662 | 0.078662 | 0.0 | 1.64 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.41633 | 0.41633 | 0.41633 | 0.0 | 8.69 Other | | 0.03493 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32 Ave neighs/atom = 0.008 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.841345631584, Press = 34.049809186472 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 65.31 | 65.31 | 65.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 333.78891 -0.0004365297 0 172.53883 0.012496382 1.4747531e+10 71000 333.34562 -0.0058358204 0 172.30429 0.010724177 1.7160507e+10 Loop time of 5.35607 on 1 procs for 1000 steps with 4000 atoms Performance: 16.131 ns/day, 1.488 hours/ns, 186.704 timesteps/s 32.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45595 | 0.45595 | 0.45595 | 0.0 | 8.51 Neigh | 4.4327 | 4.4327 | 4.4327 | 0.0 | 82.76 Comm | 0.10727 | 0.10727 | 0.10727 | 0.0 | 2.00 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.30031 | 0.30031 | 0.30031 | 0.0 | 5.61 Other | | 0.05984 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25 ave 25 max 25 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25 Ave neighs/atom = 0.00625 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.838338178207, Press = 33.5348582330436 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 73.57 | 73.57 | 73.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 333.34562 -0.0058358204 0 172.30429 0.010724177 1.7160507e+10 72000 337.62188 -0.0047999278 0 174.51577 0.009335366 1.996657e+10 Loop time of 5.84021 on 1 procs for 1000 steps with 4000 atoms Performance: 14.794 ns/day, 1.622 hours/ns, 171.227 timesteps/s 32.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44369 | 0.44369 | 0.44369 | 0.0 | 7.60 Neigh | 5.0231 | 5.0231 | 5.0231 | 0.0 | 86.01 Comm | 0.09323 | 0.09323 | 0.09323 | 0.0 | 1.60 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.26404 | 0.26404 | 0.26404 | 0.0 | 4.52 Other | | 0.01613 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21 ave 21 max 21 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21 Ave neighs/atom = 0.00525 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.841125111901, Press = 33.0352320055032 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 81.28 | 81.28 | 81.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 337.62188 -0.0047999278 0 174.51577 0.009335366 1.996657e+10 73000 322.00046 -0.00024373668 0 166.44544 0.0076534491 2.3229101e+10 Loop time of 5.90875 on 1 procs for 1000 steps with 4000 atoms Performance: 14.622 ns/day, 1.641 hours/ns, 169.240 timesteps/s 34.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34499 | 0.34499 | 0.34499 | 0.0 | 5.84 Neigh | 5.0679 | 5.0679 | 5.0679 | 0.0 | 85.77 Comm | 0.083302 | 0.083302 | 0.083302 | 0.0 | 1.41 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.37195 | 0.37195 | 0.37195 | 0.0 | 6.29 Other | | 0.04058 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 182 ave 182 max 182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18 Ave neighs/atom = 0.0045 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.840695029631, Press = 32.5502585163197 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 92.11 | 92.11 | 92.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 322.00046 -0.00024373668 0 166.44544 0.0076534491 2.3229101e+10 74000 329.14635 -0.00033183994 0 170.13914 0.0067291284 2.7006153e+10 Loop time of 7.22608 on 1 procs for 1000 steps with 4000 atoms Performance: 11.957 ns/day, 2.007 hours/ns, 138.388 timesteps/s 32.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49579 | 0.49579 | 0.49579 | 0.0 | 6.86 Neigh | 6.1338 | 6.1338 | 6.1338 | 0.0 | 84.88 Comm | 0.17369 | 0.17369 | 0.17369 | 0.0 | 2.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.39855 | 0.39855 | 0.39855 | 0.0 | 5.52 Other | | 0.02425 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 173 ave 173 max 173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19 ave 19 max 19 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19 Ave neighs/atom = 0.00475 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.823081938927, Press = 32.0793041882423 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 102.3 | 102.3 | 102.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 329.14635 -0.00033183994 0 170.13914 0.0067291284 2.7006153e+10 75000 333.34445 -0.00060408641 0 172.30892 0.0058608988 3.140216e+10 Loop time of 8.18721 on 1 procs for 1000 steps with 4000 atoms Performance: 10.553 ns/day, 2.274 hours/ns, 122.142 timesteps/s 31.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42792 | 0.42792 | 0.42792 | 0.0 | 5.23 Neigh | 7.1473 | 7.1473 | 7.1473 | 0.0 | 87.30 Comm | 0.19766 | 0.19766 | 0.19766 | 0.0 | 2.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.38356 | 0.38356 | 0.38356 | 0.0 | 4.68 Other | | 0.03075 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 169 ave 169 max 169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 0.004 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.81773447165, Press = 31.6217721287082 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 116.4 | 116.4 | 116.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 333.34445 -0.00060408641 0 172.30892 0.0058608988 3.140216e+10 76000 336.89718 -0.00085075081 0 174.14512 0.0050934457 3.6518628e+10 Loop time of 9.22146 on 1 procs for 1000 steps with 4000 atoms Performance: 9.369 ns/day, 2.562 hours/ns, 108.443 timesteps/s 32.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34766 | 0.34766 | 0.34766 | 0.0 | 3.77 Neigh | 8.3625 | 8.3625 | 8.3625 | 0.0 | 90.69 Comm | 0.17602 | 0.17602 | 0.17602 | 0.0 | 1.91 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.30388 | 0.30388 | 0.30388 | 0.0 | 3.30 Other | | 0.03132 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 161 ave 161 max 161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11 ave 11 max 11 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11 Ave neighs/atom = 0.00275 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.821932167541, Press = 31.1770978958196 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 132 | 132 | 132 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 336.89718 -0.00085075081 0 174.14512 0.0050934457 3.6518628e+10 77000 325.29572 -0.00018405328 0 168.14886 0.0042286908 4.2472328e+10 Loop time of 11.4617 on 1 procs for 1000 steps with 4000 atoms Performance: 7.538 ns/day, 3.184 hours/ns, 87.247 timesteps/s 31.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43832 | 0.43832 | 0.43832 | 0.0 | 3.82 Neigh | 10.5 | 10.5 | 10.5 | 0.0 | 91.61 Comm | 0.21805 | 0.21805 | 0.21805 | 0.0 | 1.90 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.27244 | 0.27244 | 0.27244 | 0.0 | 2.38 Other | | 0.03267 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 149 ave 149 max 149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9 Ave neighs/atom = 0.00225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.83197369419, Press = 30.7447481160999 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 150.5 | 150.5 | 150.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 325.29572 -0.00018405328 0 168.14886 0.0042286908 4.2472328e+10 78000 322.19515 -3.2668108e-05 0 166.54629 0.0036045869 4.935127e+10 Loop time of 12.1966 on 1 procs for 1000 steps with 4000 atoms Performance: 7.084 ns/day, 3.388 hours/ns, 81.990 timesteps/s 31.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42639 | 0.42639 | 0.42639 | 0.0 | 3.50 Neigh | 11.05 | 11.05 | 11.05 | 0.0 | 90.60 Comm | 0.31319 | 0.31319 | 0.31319 | 0.0 | 2.57 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.39883 | 0.39883 | 0.39883 | 0.0 | 3.27 Other | | 0.008565 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 141 ave 141 max 141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9 Ave neighs/atom = 0.00225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.8090328909, Press = 30.3242179879578 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 169.4 | 169.4 | 169.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 322.19515 -3.2668108e-05 0 166.54629 0.0036045869 4.935127e+10 79000 334.92856 -7.1963981e-06 0 173.12836 0.0032244233 5.735023e+10 Loop time of 12.147 on 1 procs for 1000 steps with 4000 atoms Performance: 7.113 ns/day, 3.374 hours/ns, 82.325 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33767 | 0.33767 | 0.33767 | 0.0 | 2.78 Neigh | 11.083 | 11.083 | 11.083 | 0.0 | 91.24 Comm | 0.34464 | 0.34464 | 0.34464 | 0.0 | 2.84 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.32684 | 0.32684 | 0.32684 | 0.0 | 2.69 Other | | 0.05527 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 138 ave 138 max 138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7 ave 7 max 7 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7 Ave neighs/atom = 0.00175 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.805437419311, Press = 29.915030877128 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 197.5 | 197.5 | 197.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 334.92856 -7.1963981e-06 0 173.12836 0.0032244233 5.735023e+10 80000 330.50093 -1.0872134e-05 0 170.83966 0.0027372305 6.6664765e+10 Loop time of 12.707 on 1 procs for 1000 steps with 4000 atoms Performance: 6.799 ns/day, 3.530 hours/ns, 78.697 timesteps/s 35.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34887 | 0.34887 | 0.34887 | 0.0 | 2.75 Neigh | 11.785 | 11.785 | 11.785 | 0.0 | 92.74 Comm | 0.27619 | 0.27619 | 0.27619 | 0.0 | 2.17 Output | 0.008317 | 0.008317 | 0.008317 | 0.0 | 0.07 Modify | 0.28127 | 0.28127 | 0.28127 | 0.0 | 2.21 Other | | 0.007587 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 129 ave 129 max 129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5 Ave neighs/atom = 0.00125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.810580611042, Press = 29.5167345527768 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 223.9 | 223.9 | 223.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 330.50093 -1.0872134e-05 0 170.83966 0.0027372305 6.6664765e+10 81000 332.62045 -9.5555216e-06 0 171.93526 0.0023705796 7.7469266e+10 Loop time of 15.1046 on 1 procs for 1000 steps with 4000 atoms Performance: 5.720 ns/day, 4.196 hours/ns, 66.205 timesteps/s 34.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42519 | 0.42519 | 0.42519 | 0.0 | 2.81 Neigh | 13.946 | 13.946 | 13.946 | 0.0 | 92.33 Comm | 0.36041 | 0.36041 | 0.36041 | 0.0 | 2.39 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.35235 | 0.35235 | 0.35235 | 0.0 | 2.33 Other | | 0.02032 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 125 ave 125 max 125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5 Ave neighs/atom = 0.00125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.812979072219, Press = 29.1289004570286 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 254.6 | 254.6 | 254.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 332.62045 -9.5555216e-06 0 171.93526 0.0023705796 7.7469266e+10 82000 332.94176 -1.7602981e-06 0 172.10136 0.0020416277 9.0038207e+10 Loop time of 15.3473 on 1 procs for 1000 steps with 4000 atoms Performance: 5.630 ns/day, 4.263 hours/ns, 65.158 timesteps/s 36.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39864 | 0.39864 | 0.39864 | 0.0 | 2.60 Neigh | 14.174 | 14.174 | 14.174 | 0.0 | 92.36 Comm | 0.38123 | 0.38123 | 0.38123 | 0.0 | 2.48 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.35097 | 0.35097 | 0.35097 | 0.0 | 2.29 Other | | 0.04205 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.825364217985, Press = 28.7511223421967 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 292.2 | 292.2 | 292.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 332.94176 -1.7602981e-06 0 172.10136 0.0020416277 9.0038207e+10 83000 339.73256 -2.2285334e-06 0 175.61161 0.0017918993 1.0467879e+11 Loop time of 19.0425 on 1 procs for 1000 steps with 4000 atoms Performance: 4.537 ns/day, 5.290 hours/ns, 52.514 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 | 0.34722 | 0.34722 | 0.34722 | 0.0 | 1.82 Neigh | 17.744 | 17.744 | 17.744 | 0.0 | 93.18 Comm | 0.5221 | 0.5221 | 0.5221 | 0.0 | 2.74 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.36889 | 0.36889 | 0.36889 | 0.0 | 1.94 Other | | 0.06011 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.859318787266, Press = 28.383014617077 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 335.7 | 335.7 | 335.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 339.73256 -2.2285334e-06 0 175.61161 0.0017918993 1.0467879e+11 84000 337.46538 -9.5550953e-06 0 174.43966 0.001532367 1.2159102e+11 Loop time of 23.4222 on 1 procs for 1000 steps with 4000 atoms Performance: 3.689 ns/day, 6.506 hours/ns, 42.695 timesteps/s 34.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42949 | 0.42949 | 0.42949 | 0.0 | 1.83 Neigh | 22.078 | 22.078 | 22.078 | 0.0 | 94.26 Comm | 0.45132 | 0.45132 | 0.45132 | 0.0 | 1.93 Output | 0.0060618 | 0.0060618 | 0.0060618 | 0.0 | 0.03 Modify | 0.36663 | 0.36663 | 0.36663 | 0.0 | 1.57 Other | | 0.09111 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 103 ave 103 max 103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.855458727734, Press = 28.0242107445637 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 388.4 | 388.4 | 388.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 337.46538 -9.5550953e-06 0 174.43966 0.001532367 1.2159102e+11 85000 329.13552 -2.4241946e-06 0 170.13387 0.0012864786 1.4125613e+11 Loop time of 24.0539 on 1 procs for 1000 steps with 4000 atoms Performance: 3.592 ns/day, 6.682 hours/ns, 41.573 timesteps/s 37.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31088 | 0.31088 | 0.31088 | 0.0 | 1.29 Neigh | 22.762 | 22.762 | 22.762 | 0.0 | 94.63 Comm | 0.6746 | 0.6746 | 0.6746 | 0.0 | 2.80 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.29837 | 0.29837 | 0.29837 | 0.0 | 1.24 Other | | 0.007825 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.860033430272, Press = 27.6743629781608 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 444 | 444 | 444 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 329.13552 -2.4241946e-06 0 170.13387 0.0012864786 1.4125613e+11 86000 328.60258 -1.9197805e-06 0 169.85839 0.0011055956 1.6410045e+11 Loop time of 30.1279 on 1 procs for 1000 steps with 4000 atoms Performance: 2.868 ns/day, 8.369 hours/ns, 33.192 timesteps/s 34.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38006 | 0.38006 | 0.38006 | 0.0 | 1.26 Neigh | 28.501 | 28.501 | 28.501 | 0.0 | 94.60 Comm | 0.83164 | 0.83164 | 0.83164 | 0.0 | 2.76 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35024 | 0.35024 | 0.35024 | 0.0 | 1.16 Other | | 0.06476 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.871701959965, Press = 27.3331403920581 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 510.8 | 510.8 | 510.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 328.60258 -1.9197805e-06 0 169.85839 0.0011055956 1.6410045e+11 87000 327.84668 -1.4376461e-05 0 169.46764 0.00095046086 1.9044588e+11 Loop time of 31.6842 on 1 procs for 1000 steps with 4000 atoms Performance: 2.727 ns/day, 8.801 hours/ns, 31.561 timesteps/s 37.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41914 | 0.41914 | 0.41914 | 0.0 | 1.32 Neigh | 30.271 | 30.271 | 30.271 | 0.0 | 95.54 Comm | 0.71689 | 0.71689 | 0.71689 | 0.0 | 2.26 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.21345 | 0.21345 | 0.21345 | 0.0 | 0.67 Other | | 0.06384 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 96 ave 96 max 96 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.844486901571, Press = 27.0002280010661 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 593.9 | 593.9 | 593.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 327.84668 -1.4376461e-05 0 169.46764 0.00095046086 1.9044588e+11 88000 330.2991 -0.00011892209 0 170.73523 0.00082527936 2.2097373e+11 Loop time of 35.1625 on 1 procs for 1000 steps with 4000 atoms Performance: 2.457 ns/day, 9.767 hours/ns, 28.439 timesteps/s 39.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2423 | 0.2423 | 0.2423 | 0.0 | 0.69 Neigh | 33.529 | 33.529 | 33.529 | 0.0 | 95.36 Comm | 1.0081 | 1.0081 | 1.0081 | 0.0 | 2.87 Output | 0.011359 | 0.011359 | 0.011359 | 0.0 | 0.03 Modify | 0.34291 | 0.34291 | 0.34291 | 0.0 | 0.98 Other | | 0.02838 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 94 ave 94 max 94 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.820193316452, Press = 26.6753262307648 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 689.4 | 689.4 | 689.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 330.2991 -0.00011892209 0 170.73523 0.00082527936 2.2097373e+11 89000 333.40605 -0.00065598172 0 172.34071 0.00071755675 2.565355e+11 Loop time of 33.9521 on 1 procs for 1000 steps with 4000 atoms Performance: 2.545 ns/day, 9.431 hours/ns, 29.453 timesteps/s 43.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30099 | 0.30099 | 0.30099 | 0.0 | 0.89 Neigh | 32.632 | 32.632 | 32.632 | 0.0 | 96.11 Comm | 0.84411 | 0.84411 | 0.84411 | 0.0 | 2.49 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.14454 | 0.14454 | 0.14454 | 0.0 | 0.43 Other | | 0.0308 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.817565459268, Press = 26.3581496012902 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 791.1 | 791.1 | 791.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 333.40605 -0.00065598172 0 172.34071 0.00071755675 2.565355e+11 90000 332.31854 -0.00027460869 0 171.77894 0.0006160038 2.9785456e+11 Loop time of 45.2969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.907 ns/day, 12.582 hours/ns, 22.077 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 | 0.36726 | 0.36726 | 0.36726 | 0.0 | 0.81 Neigh | 43.496 | 43.496 | 43.496 | 0.0 | 96.02 Comm | 1.1867 | 1.1867 | 1.1867 | 0.0 | 2.62 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22669 | 0.22669 | 0.22669 | 0.0 | 0.50 Other | | 0.02018 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 87 ave 87 max 87 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.820825919625, Press = 26.0484259359114 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 911.2 | 911.2 | 911.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 332.31854 -0.00027460869 0 171.77894 0.0006160038 2.9785456e+11 91000 333.0794 -2.3989884e-05 0 172.17249 0.00053208387 3.45623e+11 Loop time of 53.2986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.621 ns/day, 14.805 hours/ns, 18.762 timesteps/s 34.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42154 | 0.42154 | 0.42154 | 0.0 | 0.79 Neigh | 51.326 | 51.326 | 51.326 | 0.0 | 96.30 Comm | 1.2736 | 1.2736 | 1.2736 | 0.0 | 2.39 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.27047 | 0.27047 | 0.27047 | 0.0 | 0.51 Other | | 0.006788 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 82 ave 82 max 82 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.806481090134, Press = 25.7458956802513 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1048 | 1048 | 1048 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 333.0794 -2.3989884e-05 0 172.17249 0.00053208387 3.45623e+11 92000 337.61434 -1.7963633e-06 0 174.51667 0.00046468223 4.0114367e+11 Loop time of 61.6249 on 1 procs for 1000 steps with 4000 atoms Performance: 1.402 ns/day, 17.118 hours/ns, 16.227 timesteps/s 31.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39334 | 0.39334 | 0.39334 | 0.0 | 0.64 --------------- Pair | 0.36573 | 0.36573 | 0.36573 | 0.0 | 0.68 Neigh | 52.225 | 52.225 | 52.225 | 0.0 | 96.58 Comm | 1.2158 | 1.2158 | 1.2158 | 0.0 | 2.25 Output | 0.001982 | 0.001982 | 0.001982 | 0.0 | 0.00 Modify | 0.23832 | 0.23832 | 0.23832 | 0.0 | 0.44 Other | | 0.02999 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 76 ave 76 max 76 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.817605450459, Press = 19.8696431296174 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1082 | 1082 | 1082 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 254.19592 -0.00013218377 0 131.39662 0.00039776144 3.5284155e+11 93000 254.3564 -4.5220526e-05 0 131.47966 0.00034268986 4.0980391e+11 Loop time of 64.6659 on 1 procs for 1000 steps with 4000 atoms Performance: 1.336 ns/day, 17.963 hours/ns, 15.464 timesteps/s 31.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37563 | 0.37563 | 0.37563 | 0.0 | 0.58 Neigh | 62.727 | 62.727 | 62.727 | 0.0 | 97.00 Comm | 1.3034 | 1.3034 | 1.3034 | 0.0 | 2.02 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.25285 | 0.25285 | 0.25285 | 0.0 | 0.39 Other | | 0.006599 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 75 ave 75 max 75 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.819624509057, Press = 19.6441121923178 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1240 | 1240 | 1240 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 254.3564 -4.5220526e-05 0 131.47966 0.00034268986 4.0980391e+11 94000 250.27604 -1.1512748e-05 0 129.3705 0.00029030925 4.7598516e+11 Loop time of 77.7216 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.589 hours/ns, 12.866 timesteps/s 30.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6373 | 0.6373 | 0.6373 | 0.0 | 0.82 Neigh | 75.339 | 75.339 | 75.339 | 0.0 | 96.93 Comm | 1.357 | 1.357 | 1.357 | 0.0 | 1.75 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.34905 | 0.34905 | 0.34905 | 0.0 | 0.45 Other | | 0.03909 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.825780177849, Press = 19.4236431095682 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1449 | 1449 | 1449 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 250.27604 -1.1512748e-05 0 129.3705 0.00029030925 4.7598516e+11 95000 245.67144 -2.4309863e-06 0 126.99034 0.00024552633 5.5244837e+11 Loop time of 74.6397 on 1 pr