LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.86883 2.86883 2.86883 Created orthogonal box = (0 0 0) to (28.6883 28.6883 28.6883) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 6 6 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) = 5.451 | 5.451 | 5.451 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -8260.8415 0 -8195.4298 2959.1056 23611.009 1000 254.37224 -8195.3592 0 -8129.6317 -3316.2222 23827.227 Loop time of 225.073 on 1 procs for 1000 steps with 2000 atoms Performance: 0.384 ns/day, 62.520 hours/ns, 4.443 timesteps/s 39.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.59 | 222.59 | 222.59 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8202 | 0.8202 | 0.8202 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.331 | 1.331 | 1.331 | 0.0 | 0.59 Other | | 0.3281 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 523008 ave 523008 max 523008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523008 Ave neighs/atom = 261.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 254.37224 -8195.3592 0 -8129.6317 -3316.2222 23827.227 2000 255.62672 -8193.7325 0 -8127.6808 998.86638 23768.501 Loop time of 226.955 on 1 procs for 1000 steps with 2000 atoms Performance: 0.381 ns/day, 63.043 hours/ns, 4.406 timesteps/s 39.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.94 | 224.94 | 224.94 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29502 | 0.29502 | 0.29502 | 0.0 | 0.13 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.3914 | 1.3914 | 1.3914 | 0.0 | 0.61 Other | | 0.3316 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510999 ave 510999 max 510999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510999 Ave neighs/atom = 255.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 255.62672 -8193.7325 0 -8127.6808 998.86638 23768.501 3000 248.09647 -8195.7748 0 -8131.6689 -69.405042 23778.315 Loop time of 226.714 on 1 procs for 1000 steps with 2000 atoms Performance: 0.381 ns/day, 62.976 hours/ns, 4.411 timesteps/s 39.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.44 | 224.44 | 224.44 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81056 | 0.81056 | 0.81056 | 0.0 | 0.36 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.0507 | 1.0507 | 1.0507 | 0.0 | 0.46 Other | | 0.4132 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 515188 ave 515188 max 515188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515188 Ave neighs/atom = 257.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 248.09647 -8195.7748 0 -8131.6689 -69.405042 23778.315 4000 254.48607 -8193.2989 0 -8127.542 -950.35535 23796.465 Loop time of 227.824 on 1 procs for 1000 steps with 2000 atoms Performance: 0.379 ns/day, 63.284 hours/ns, 4.389 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 | 225.26 | 225.26 | 225.26 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80315 | 0.80315 | 0.80315 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.3473 | 1.3473 | 1.3473 | 0.0 | 0.59 Other | | 0.4177 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514261 ave 514261 max 514261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514261 Ave neighs/atom = 257.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 254.48607 -8193.2989 0 -8127.542 -950.35535 23796.465 5000 251.13964 -8195.8729 0 -8130.9807 2256.5667 23746.203 Loop time of 221.301 on 1 procs for 1000 steps with 2000 atoms Performance: 0.390 ns/day, 61.472 hours/ns, 4.519 timesteps/s 40.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.94 | 218.94 | 218.94 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83354 | 0.83354 | 0.83354 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.3471 | 1.3471 | 1.3471 | 0.0 | 0.61 Other | | 0.1812 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 512012 ave 512012 max 512012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512012 Ave neighs/atom = 256.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 248.98651359975, Press = -205.589296722341 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 251.13964 -8195.8729 0 -8130.9807 2256.5667 23746.203 6000 247.78369 -8192.7913 0 -8128.7662 -2374.3675 23817.255 Loop time of 220.918 on 1 procs for 1000 steps with 2000 atoms Performance: 0.391 ns/day, 61.366 hours/ns, 4.527 timesteps/s 40.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.93 | 218.93 | 218.93 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88931 | 0.88931 | 0.88931 | 0.0 | 0.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.73764 | 0.73764 | 0.73764 | 0.0 | 0.33 Other | | 0.3564 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 515686 ave 515686 max 515686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515686 Ave neighs/atom = 257.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.223344683137, Press = -65.7153978640242 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 247.78369 -8192.7913 0 -8128.7662 -2374.3675 23817.255 7000 248.10022 -8196.0689 0 -8131.962 1595.4435 23754.194 Loop time of 216.149 on 1 procs for 1000 steps with 2000 atoms Performance: 0.400 ns/day, 60.041 hours/ns, 4.626 timesteps/s 41.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.14 | 214.14 | 214.14 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68449 | 0.68449 | 0.68449 | 0.0 | 0.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.0905 | 1.0905 | 1.0905 | 0.0 | 0.50 Other | | 0.2339 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 511826 ave 511826 max 511826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511826 Ave neighs/atom = 255.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.590592985618, Press = 9.10722036982538 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 248.10022 -8196.0689 0 -8131.962 1595.4435 23754.194 8000 256.93958 -8193.4493 0 -8127.0585 -468.95514 23790.336 Loop time of 210.678 on 1 procs for 1000 steps with 2000 atoms Performance: 0.410 ns/day, 58.522 hours/ns, 4.747 timesteps/s 42.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.17 | 208.17 | 208.17 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72192 | 0.72192 | 0.72192 | 0.0 | 0.34 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.392 | 1.392 | 1.392 | 0.0 | 0.66 Other | | 0.3973 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 515087 ave 515087 max 515087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515087 Ave neighs/atom = 257.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.034231081992, Press = -25.9786266383617 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 256.93958 -8193.4493 0 -8127.0585 -468.95514 23790.336 9000 249.95545 -8195.0877 0 -8130.5014 -283.40973 23783.983 Loop time of 203.702 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.584 hours/ns, 4.909 timesteps/s 44.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.68 | 201.68 | 201.68 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41238 | 0.41238 | 0.41238 | 0.0 | 0.20 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.4567 | 1.4567 | 1.4567 | 0.0 | 0.72 Other | | 0.1571 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513312 ave 513312 max 513312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513312 Ave neighs/atom = 256.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.397351899408, Press = -3.50094900402431 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 249.95545 -8195.0877 0 -8130.5014 -283.40973 23783.983 10000 266.08571 -8194.1249 0 -8125.3707 343.50809 23779.029 Loop time of 203.882 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.634 hours/ns, 4.905 timesteps/s 43.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.97 | 200.97 | 200.97 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8563 | 0.8563 | 0.8563 | 0.0 | 0.42 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.713 | 1.713 | 1.713 | 0.0 | 0.84 Other | | 0.3403 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514257 ave 514257 max 514257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514257 Ave neighs/atom = 257.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.574428900327, Press = -7.29173398361017 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 266.08571 -8194.1249 0 -8125.3707 343.50809 23779.029 11000 250.97653 -8194.5788 0 -8129.7287 -834.74684 23791.763 Loop time of 202.046 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.124 hours/ns, 4.949 timesteps/s 44.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.95 | 199.95 | 199.95 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46104 | 0.46104 | 0.46104 | 0.0 | 0.23 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.2706 | 1.2706 | 1.2706 | 0.0 | 0.63 Other | | 0.3642 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513515 ave 513515 max 513515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513515 Ave neighs/atom = 256.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.700202000591, Press = -4.26053625140725 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 250.97653 -8194.5788 0 -8129.7287 -834.74684 23791.763 12000 254.54189 -8192.2043 0 -8126.433 1482.4835 23764.125 Loop time of 204.665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.422 ns/day, 56.851 hours/ns, 4.886 timesteps/s 43.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.6 | 202.6 | 202.6 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69352 | 0.69352 | 0.69352 | 0.0 | 0.34 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.0071 | 1.0071 | 1.0071 | 0.0 | 0.49 Other | | 0.3681 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513146 ave 513146 max 513146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513146 Ave neighs/atom = 256.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.915371027029, Press = -5.83683693682553 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 254.54189 -8192.2043 0 -8126.433 1482.4835 23764.125 13000 252.62225 -8196.0685 0 -8130.7931 -2536.5852 23813.837 Loop time of 196.646 on 1 procs for 1000 steps with 2000 atoms Performance: 0.439 ns/day, 54.624 hours/ns, 5.085 timesteps/s 45.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.67 | 194.67 | 194.67 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63187 | 0.63187 | 0.63187 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.0814 | 1.0814 | 1.0814 | 0.0 | 0.55 Other | | 0.2625 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514992 ave 514992 max 514992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514992 Ave neighs/atom = 257.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.926085954689, Press = -5.5106665622667 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 252.62225 -8196.0685 0 -8130.7931 -2536.5852 23813.837 14000 260.23409 -8194.6371 0 -8127.3949 2146.8463 23751.39 Loop time of 202.901 on 1 procs for 1000 steps with 2000 atoms Performance: 0.426 ns/day, 56.361 hours/ns, 4.929 timesteps/s 44.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.88 | 200.88 | 200.88 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58072 | 0.58072 | 0.58072 | 0.0 | 0.29 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.2905 | 1.2905 | 1.2905 | 0.0 | 0.64 Other | | 0.1533 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 512492 ave 512492 max 512492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512492 Ave neighs/atom = 256.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.138476827486, Press = -0.707649992048338 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 260.23409 -8194.6371 0 -8127.3949 2146.8463 23751.39 15000 255.77588 -8194.3535 0 -8128.2633 -1777.4492 23806.648 Loop time of 197.805 on 1 procs for 1000 steps with 2000 atoms Performance: 0.437 ns/day, 54.946 hours/ns, 5.055 timesteps/s 45.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.36 | 195.36 | 195.36 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72535 | 0.72535 | 0.72535 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.3367 | 1.3367 | 1.3367 | 0.0 | 0.68 Other | | 0.3825 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514881 ave 514881 max 514881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514881 Ave neighs/atom = 257.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.996301047412, Press = -6.94705442657009 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 255.77588 -8194.3535 0 -8128.2633 -1777.4492 23806.648 16000 248.03824 -8195.8891 0 -8131.7982 513.39956 23770.526 Loop time of 198.91 on 1 procs for 1000 steps with 2000 atoms Performance: 0.434 ns/day, 55.253 hours/ns, 5.027 timesteps/s 44.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.65 | 196.65 | 196.65 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82676 | 0.82676 | 0.82676 | 0.0 | 0.42 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.0404 | 1.0404 | 1.0404 | 0.0 | 0.52 Other | | 0.3888 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513164 ave 513164 max 513164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513164 Ave neighs/atom = 256.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.933411967055, Press = 0.668868860955832 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 248.03824 -8195.8891 0 -8131.7982 513.39956 23770.526 17000 254.78143 -8194.9414 0 -8129.1081 65.652406 23779.46 Loop time of 199.606 on 1 procs for 1000 steps with 2000 atoms Performance: 0.433 ns/day, 55.446 hours/ns, 5.010 timesteps/s 44.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.98 | 196.98 | 196.98 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8966 | 0.8966 | 0.8966 | 0.0 | 0.45 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.4118 | 1.4118 | 1.4118 | 0.0 | 0.71 Other | | 0.3157 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514388 ave 514388 max 514388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514388 Ave neighs/atom = 257.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.004626731221, Press = -4.68566199423479 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 254.78143 -8194.9414 0 -8129.1081 65.652406 23779.46 18000 257.74564 -8194.6657 0 -8128.0666 -769.8579 23792.164 Loop time of 199.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.432 ns/day, 55.505 hours/ns, 5.005 timesteps/s 44.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.11 | 198.11 | 198.11 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46024 | 0.46024 | 0.46024 | 0.0 | 0.23 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.0945 | 1.0945 | 1.0945 | 0.0 | 0.55 Other | | 0.1524 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513724 ave 513724 max 513724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513724 Ave neighs/atom = 256.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.012648102223, Press = -1.8803212050946 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 257.74564 -8194.6657 0 -8128.0666 -769.8579 23792.164 19000 251.07073 -8195.3258 0 -8130.4514 981.33419 23765.783 Loop time of 203.208 on 1 procs for 1000 steps with 2000 atoms Performance: 0.425 ns/day, 56.447 hours/ns, 4.921 timesteps/s 43.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.91 | 200.91 | 200.91 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57804 | 0.57804 | 0.57804 | 0.0 | 0.28 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.4365 | 1.4365 | 1.4365 | 0.0 | 0.71 Other | | 0.2792 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513310 ave 513310 max 513310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513310 Ave neighs/atom = 256.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.000132247453, Press = -2.398347441585 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 251.07073 -8195.3258 0 -8130.4514 981.33419 23765.783 20000 252.4897 -8194.0422 0 -8128.8011 -2301.2431 23814.401 Loop time of 198.752 on 1 procs for 1000 steps with 2000 atoms Performance: 0.435 ns/day, 55.209 hours/ns, 5.031 timesteps/s 44.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.31 | 196.31 | 196.31 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60711 | 0.60711 | 0.60711 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.4864 | 1.4864 | 1.4864 | 0.0 | 0.75 Other | | 0.3457 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514574 ave 514574 max 514574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514574 Ave neighs/atom = 257.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.098036806347, Press = -5.56860987331319 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 252.4897 -8194.0422 0 -8128.8011 -2301.2431 23814.401 21000 250.90616 -8196.6437 0 -8131.8118 2001.6582 23748.198 Loop time of 205.653 on 1 procs for 1000 steps with 2000 atoms Performance: 0.420 ns/day, 57.126 hours/ns, 4.863 timesteps/s 43.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.25 | 203.25 | 203.25 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68463 | 0.68463 | 0.68463 | 0.0 | 0.33 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.3136 | 1.3136 | 1.3136 | 0.0 | 0.64 Other | | 0.4011 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510892 ave 510892 max 510892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510892 Ave neighs/atom = 255.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.028786397106, Press = 2.9888343736303 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 250.90616 -8196.6437 0 -8131.8118 2001.6582 23748.198 22000 248.6942 -8194.6069 0 -8130.3466 -362.67041 23784.897 Loop time of 197.489 on 1 procs for 1000 steps with 2000 atoms Performance: 0.437 ns/day, 54.858 hours/ns, 5.064 timesteps/s 45.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.38 | 195.38 | 195.38 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47631 | 0.47631 | 0.47631 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.4395 | 1.4395 | 1.4395 | 0.0 | 0.73 Other | | 0.197 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 515074 ave 515074 max 515074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515074 Ave neighs/atom = 257.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.995921230761, Press = -5.42674957138594 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 248.6942 -8194.6069 0 -8130.3466 -362.67041 23784.897 23000 257.14289 -8194.3761 0 -8127.9327 -175.3836 23785.078 Loop time of 196.556 on 1 procs for 1000 steps with 2000 atoms Performance: 0.440 ns/day, 54.599 hours/ns, 5.088 timesteps/s 45.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.74 | 194.74 | 194.74 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38857 | 0.38857 | 0.38857 | 0.0 | 0.20 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.1001 | 1.1001 | 1.1001 | 0.0 | 0.56 Other | | 0.3238 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513977 ave 513977 max 513977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513977 Ave neighs/atom = 256.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.012838294954, Press = 0.0687815515404197 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 257.14289 -8194.3761 0 -8127.9327 -175.3836 23785.078 24000 245.71784 -8194.814 0 -8131.3227 1041.4648 23764.071 Loop time of 205.634 on 1 procs for 1000 steps with 2000 atoms Performance: 0.420 ns/day, 57.121 hours/ns, 4.863 timesteps/s 43.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.51 | 203.51 | 203.51 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64398 | 0.64398 | 0.64398 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.2121 | 1.2121 | 1.2121 | 0.0 | 0.59 Other | | 0.2666 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513337 ave 513337 max 513337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513337 Ave neighs/atom = 256.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.946474392787, Press = -3.65988993643701 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 245.71784 -8194.814 0 -8131.3227 1041.4648 23764.071 25000 249.13082 -8195.0883 0 -8130.7151 -2126.102 23809.538 Loop time of 202.512 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.253 hours/ns, 4.938 timesteps/s 44.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.5 | 199.5 | 199.5 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2296 | 1.2296 | 1.2296 | 0 0.0 | 0.24 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.83237 | 0.83237 | 0.83237 | 0.0 | 0.42 Other | | 0.1693 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510594 ave 510594 max 510594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510594 Ave neighs/atom = 255.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.236351888104, Press = -0.567642065854095 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 275.16394 -8188.0869 0 -8116.987 2383.7076 23762.867 26000 270.79155 -8188.5016 0 -8118.5315 -188.41335 23798.434 Loop time of 203.877 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.632 hours/ns, 4.905 timesteps/s 43.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.46 | 201.46 | 201.46 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84555 | 0.84555 | 0.84555 | 0.0 | 0.41 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.4336 | 1.4336 | 1.4336 | 0.0 | 0.70 Other | | 0.1363 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514125 ave 514125 max 514125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514125 Ave neighs/atom = 257.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.251092794044, Press = 2.80484329611964 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 270.79155 -8188.5016 0 -8118.5315 -188.41335 23798.434 27000 274.73956 -8188.8542 0 -8117.864 -1759.8064 23820.598 Loop time of 202.34 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.206 hours/ns, 4.942 timesteps/s 44.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200 | 200 | 200 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83385 | 0.83385 | 0.83385 | 0.0 | 0.41 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.2512 | 1.2512 | 1.2512 | 0.0 | 0.62 Other | | 0.259 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 512817 ave 512817 max 512817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512817 Ave neighs/atom = 256.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.333893493713, Press = -1.7753516577625 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 274.73956 -8188.8542 0 -8117.864 -1759.8064 23820.598 28000 266.99787 -8189.7722 0 -8120.7823 1966.4198 23763.632 Loop time of 207.307 on 1 procs for 1000 steps with 2000 atoms Performance: 0.417 ns/day, 57.585 hours/ns, 4.824 timesteps/s 43.0% CPU use with 1 MPI tasks x no OpenMP s MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.61 | 199.61 | 199.61 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.71637 | 0.71637 | 0.71637 | 0.0 | 0.36 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.93248 | 0.93248 | 0.93248 | 0.0 | 0.46 Other | | 0.1368 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 512316 ave 512316 max 512316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512316 Ave neighs/atom = 256.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.756230620686, Press = -2.95989948290576 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 325.05808 -8173.4974 0 -8089.5053 1012.2464 23818.426 29000 341.08606 -8175.3297 0 -8087.1962 -2571.738 23868.788 Loop time of 190.261 on 1 procs for 1000 steps with 2000 atoms Performance: 0.454 ns/day, 52.850 hours/ns, 5.256 timesteps/s 47.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.5 | 187.5 | 187.5 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66535 | 0.66535 | 0.66535 | 0.0 | 0.35 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.6992 | 1.6992 | 1.6992 | 0.0 | 0.89 Other | | 0.3926 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 511495 ave 511495 max 511495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511495 Ave neighs/atom = 255.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.619741688118, Press = 1.25525703382068 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 341.08606 -8175.3297 0 -8087.1962 -2571.738 23868.788 30000 331.3444 -8174.9045 0 -8089.2881 491.03492 23824.044 Loop time of 192.702 on 1 procs for 1000 steps with 2000 atoms Performance: 0.448 ns/day, 53.528 hours/ns, 5.189 timesteps/s 46.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.43 | 190.43 | 190.43 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66502 | 0.66502 | 0.66502 | 0.0 | 0.35 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.4527 | 1.4527 | 1.4527 | 0.0 | 0.75 Other | | 0.1569 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 508378 ave 508378 max 508378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508378 Ave neighs/atom = 254.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.526998803716, Press = 2.80174142033057 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 331.3444 -8174.9045 0 -8089.2881 491.03492 23824.044 31000 335.54477 -8177.4349 0 -8090.7332 1539.3051 23805.3 Loop time of 193.653 on 1 procs for 1000 steps with 2000 atoms Performance: 0.446 ns/day, 53.792 hours/ns, 5.164 timesteps/s 46.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.53 | 190.53 | 190.53 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67275 | 0.67275 | 0.67275 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.8566 | 1.8566 | 1.8566 | 0.0 | 0.96 Other | | 0.5888 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8737 ave 8737 max 8737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510418 ave 510418 max 510418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510418 Ave neighs/atom = 255.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.553397174885, Press = 0.836951102614191 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 335.54477 -8177.4349 0 -8090.7332 1539.3051 23805.3 32000 322.98061 -8172.0179 0 -8088.5626 -326.7379 23840.137 Loop time of 194.027 on 1 procs for 1000 steps with 2000 atoms Performance: 0.445 ns/day, 53.896 hours/ns, 5.154 timesteps/s 46.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.77 | 191.77 | 191.77 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50155 | 0.50155 | 0.50155 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.4632 | 1.4632 | 1.4632 | 0.0 | 0.75 Other | | 0.2958 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8739 ave 8739 max 8739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 511659 ave 511659 max 511659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511659 Ave neighs/atom = 255.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.581235292983, Press = -0.487072999741296 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 322.98061 -8172.0179 0 -8088.5626 -326.7379 23840.137 33000 334.46266 -8170.6339 0 -8084.2117 -1532.8082 23862.499 Loop time of 191.666 on 1 procs for 1000 steps with 2000 atoms Performance: 0.451 ns/day, 53.240 hours/ns, 5.217 timesteps/s 46.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.61 | 189.61 | 189.61 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76636 | 0.76636 | 0.76636 | 0.0 | 0.40 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.0749 | 1.0749 | 1.0749 | 0.0 | 0.56 Other | | 0.2181 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509973 ave 509973 max 509973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509973 Ave neighs/atom = 254.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.625292459073, Press = 2.04141414330986 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 334.46266 -8170.6339 0 -8084.2117 -1532.8082 23862.499 34000 325.39976 -8171.8912 0 -8087.8108 2748.0679 23796.947 Loop time of 189.896 on 1 procs for 1000 steps with 2000 atoms Performance: 0.455 ns/day, 52.749 hours/ns, 5.266 timesteps/s 47.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188 | 188 | 188 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3907 | 0.3907 | 0.3907 | 0.0 | 0.21 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.2223 | 1.2223 | 1.2223 | 0.0 | 0.64 Other | | 0.288 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 508304 ave 508304 max 508304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508304 Ave neighs/atom = 254.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.712608240975, Press = 3.10574436054301 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 325.39976 -8171.8912 0 -8087.8108 2748.0679 23796.947 35000 332.25586 -8171.0384 0 -8085.1865 970.06754 23825.069 Loop time of 193.703 on 1 procs for 1000 steps with 2000 atoms Performance: 0.446 ns/day, 53.806 hours/ns, 5.163 timesteps/s 46.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.83 | 191.83 | 191.83 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6245 | 0.6245 | 0.6245 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.79711 | 0.79711 | 0.79711 | 0.0 | 0.41 Other | | 0.45 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 512603 ave 512603 max 512603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512603 Ave neighs/atom = 256.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.736989242464, Press = -2.40758876321315 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 332.25586 -8171.0384 0 -8085.1865 970.06754 23825.069 36000 339.84409 -8174.6647 0 -8086.8521 -2744.2119 23872.442 Loop time of 194.189 on 1 procs for 1000 steps with 2000 atoms Performance: 0.445 ns/day, 53.941 hours/ns, 5.150 timesteps/s 46.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.42 | 192.42 | 192.42 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82884 | 0.82884 | 0.82884 | 0.0 | 0.43 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.74646 | 0.74646 | 0.74646 | 0.0 | 0.38 Other | | 0.1931 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510414 ave 510414 max 510414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510414 Ave neighs/atom = 255.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.755213809497, Press = 1.00551123765552 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 339.84409 -8174.6647 0 -8086.8521 -2744.2119 23872.442 37000 339.12161 -8173.0762 0 -8085.4502 -29.231924 23837.628 Loop time of 188.801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.458 ns/day, 52.445 hours/ns, 5.297 timesteps/s 47.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.35 | 186.35 | 186.35 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75007 | 0.75007 | 0.75007 | 0.0 | 0.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.4169 | 1.4169 | 1.4169 | 0.0 | 0.75 Other | | 0.287 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 508048 ave 508048 max 508048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508048 Ave neighs/atom = 254.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.840419385127, Press = 1.63726389515932 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 339.12161 -8173.0762 0 -8085.4502 -29.231924 23837.628 38000 337.24483 -8173.2023 0 -8086.0612 340.73915 23831.713 Loop time of 192.648 on 1 procs for 1000 steps with 2000 atoms Performance: 0.448 ns/day, 53.513 hours/ns, 5.191 timesteps/s 46.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.59 | 190.59 | 190.59 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92141 | 0.92141 | 0.92141 | 0.0 | 0.48 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.98418 | 0.98418 | 0.98418 | 0.0 | 0.51 Other | | 0.1522 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509458 ave 509458 max 509458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509458 Ave neighs/atom = 254.729 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.853355448081, Press = 1.04429890220339 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 337.24483 -8173.2023 0 -8086.0612 340.73915 23831.713 39000 324.62013 -8174.9865 0 -8091.1076 334.80829 23825.841 Loop time of 184.132 on 1 procs for 1000 steps with 2000 atoms Performance: 0.469 ns/day, 51.148 hours/ns, 5.431 timesteps/s 48.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.42 | 182.42 | 182.42 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68429 | 0.68429 | 0.68429 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.71624 | 0.71624 | 0.71624 | 0.0 | 0.39 Other | | 0.3152 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510439 ave 510439 max 510439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510439 Ave neighs/atom = 255.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.814427380528, Press = 0.156028608106907 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 324.62013 -8174.9865 0 -8091.1076 334.80829 23825.841 40000 336.43418 -8172.5493 0 -8085.6178 -1622.0941 23860.45 Loop time of 180.251 on 1 procs for 1000 steps with 2000 atoms Performance: 0.479 ns/day, 50.070 hours/ns, 5.548 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.67 | 178.67 | 178.67 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36359 | 0.36359 | 0.36359 | 0.0 | 0.20 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.0899 | 1.0899 | 1.0899 | 0.0 | 0.60 Other | | 0.1241 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8743 ave 8743 max 8743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509683 ave 509683 max 509683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509683 Ave neighs/atom = 254.841 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.714094602393, Press = 0.905780688617386 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 336.43418 -8172.5493 0 -8085.6178 -1622.0941 23860.45 41000 329.10082 -8173.9867 0 -8088.95 804.325 23821.556 Loop time of 181.547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.476 ns/day, 50.430 hours/ns, 5.508 timesteps/s 49.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.77 | 179.77 | 179.77 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48098 | 0.48098 | 0.48098 | 0.0 | 0.26 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 1.0324 | 1.0324 | 1.0324 | 0.0 | 0.57 Other | | 0.2633 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 508742 ave 508742 max 508742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508742 Ave neighs/atom = 254.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.657000182365, Press = 1.94488554453917 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 329.10082 -8173.9867 0 -8088.95 804.325 23821.556 42000 341.82713 -8173.6285 0 -8085.3035 2001.3817 23808.048 Loop time of 176.988 on 1 procs for 1000 steps with 2000 atoms Performance: 0.488 ns/day, 49.163 hours/ns, 5.650 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.92 | 174.92 | 174.92 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.62064 | 0.62064 | 0.62064 | 0.0 | 0.35 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 1.1632 | 1.1632 | 1.1632 | 0.0 | 0.66 Other | | 0.2829 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510791 ave 510791 max 510791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510791 Ave neighs/atom = 255.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.60791235731, Press = 0.0248047382750493 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 341.82713 -8173.6285 0 -8085.3035 2001.3817 23808.048 43000 325.21027 -8169.5004 0 -8085.469 -1991.7784 23869.937 Loop time of 171.558 on 1 procs for 1000 steps with 2000 atoms Performance: 0.504 ns/day, 47.655 hours/ns, 5.829 timesteps/s 51.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.64 | 169.64 | 169.64 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48588 | 0.48588 | 0.48588 | 0.0 | 0.28 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.194 | 1.194 | 1.194 | 0.0 | 0.70 Other | | 0.243 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 511339 ave 511339 max 511339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511339 Ave neighs/atom = 255.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.60012247329, Press = -1.24408530962547 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 325.21027 -8169.5004 0 -8085.469 -1991.7784 23869.937 44000 336.36476 -8171.3941 0 -8084.4804 -1635.6687 23862.682 Loop time of 168.37 on 1 procs for 1000 steps with 2000 atoms Performance: 0.513 ns/day, 46.769 hours/ns, 5.939 timesteps/s 53.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.23 | 166.23 | 166.23 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66558 | 0.66558 | 0.66558 | 0.0 | 0.40 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.2068 | 1.2068 | 1.2068 | 0.0 | 0.72 Other | | 0.2716 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 507653 ave 507653 max 507653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507653 Ave neighs/atom = 253.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.647234404682, Press = 2.9358405888212 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 336.36476 -8171.3941 0 -8084.4804 -1635.6687 23862.682 45000 333.84861 -8173.1108 0 -8086.8473 1457.1373 23814.43 Loop time of 163.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.529 ns/day, 45.370 hours/ns, 6.123 timesteps/s 54.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.7 | 161.7 | 161.7 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51823 | 0.51823 | 0.51823 | 0.0 | 0.32 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.92655 | 0.92655 | 0.92655 | 0.0 | 0.57 Other | | 0.1897 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509238 ave 509238 max 509238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509238 Ave neighs/atom = 254.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.601075892777, Press = 0.91754128191704 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 333.84861 -8173.1108 0 -8086.8473 1457.1373 23814.43 46000 340.50196 -8176.2884 0 -8088.3057 -10.482043 23830.564 Loop time of 160.934 on 1 procs for 1000 steps with 2000 atoms Performance: 0.537 ns/day, 44.704 hours/ns, 6.214 timesteps/s 55.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.32 | 159.32 | 159.32 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7041 | 0.7041 | 0.7041 | 0.0 | 0.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.71414 | 0.71414 | 0.71414 | 0.0 | 0.44 Other | | 0.1937 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 511120 ave 511120 max 511120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511120 Ave neighs/atom = 255.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.547252852402, Press = -0.114894297193673 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 340.50196 -8176.2884 0 -8088.3057 -10.482043 23830.564 47000 324.9408 -8170.6803 0 -8086.7185 -1557.9194 23861.043 Loop time of 161.014 on 1 procs for 1000 steps with 2000 atoms Performance: 0.537 ns/day, 44.726 hours/ns, 6.211 timesteps/s 55.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.67 | 158.67 | 158.67 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79563 | 0.79563 | 0.79563 | 0.0 | 0.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.3442 | 1.3442 | 1.3442 | 0.0 | 0.83 Other | | 0.2021 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510109 ave 510109 max 510109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510109 Ave neighs/atom = 255.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.462655559832, Press = 0.592408957993626 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 324.9408 -8170.6803 0 -8086.7185 -1557.9194 23861.043 48000 322.57644 -8174.3323 0 -8090.9814 1443.0646 23811.174 Loop time of 157.336 on 1 procs for 1000 steps with 2000 atoms Performance: 0.549 ns/day, 43.704 hours/ns, 6.356 timesteps/s 57.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.62 | 155.62 | 155.62 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38012 | 0.38012 | 0.38012 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.1234 | 1.1234 | 1.1234 | 0.0 | 0.71 Other | | 0.2167 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 508858 ave 508858 max 508858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508858 Ave neighs/atom = 254.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.433349594429, Press = 2.46357869826578 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 322.57644 -8174.3323 0 -8090.9814 1443.0646 23811.174 49000 337.20826 -8172.6666 0 -8085.535 4488.4987 23773.803 Loop time of 156.139 on 1 procs for 1000 steps with 2000 atoms Performance: 0.553 ns/day, 43.372 hours/ns, 6.405 timesteps/s 57.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.29 | 154.29 | 154.29 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67186 | 0.67186 | 0.67186 | 0.0 | 0.43 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.93962 | 0.93962 | 0.93962 | 0.0 | 0.60 Other | | 0.2419 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 511912 ave 511912 max 511912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511912 Ave neighs/atom = 255.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.426218349257, Press = -1.27744821390552 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 337.20826 -8172.6666 0 -8085.535 4488.4987 23773.803 50000 332.29154 -8175.742 0 -8089.8808 -2525.2225 23866.564 Loop time of 157.778 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.827 hours/ns, 6.338 timesteps/s 57.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.4 | 156.4 | 156.4 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53054 | 0.53054 | 0.53054 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.80678 | 0.80678 | 0.80678 | 0.0 | 0.51 Other | | 0.0429 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513511 ave 513511 max 513511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513511 Ave neighs/atom = 256.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.467485232635, Press = -0.490910064181825 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 332.29154 -8175.742 0 -8089.8808 -2525.2225 23866.564 51000 333.65124 -8174.063 0 -8087.8505 -1049.7913 23849.564 Loop time of 163.762 on 1 procs for 1000 steps with 2000 atoms Performance: 0.528 ns/day, 45.489 hours/ns, 6.106 timesteps/s 54.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.38 | 162.38 | 162.38 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36783 | 0.36783 | 0.36783 | 0.0 | 0.22 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.79909 | 0.79909 | 0.79909 | 0.0 | 0.49 Other | | 0.2143 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 508646 ave 508646 max 508646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508646 Ave neighs/atom = 254.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.439244729678, Press = 2.01699039709959 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 333.65124 -8174.063 0 -8087.8505 -1049.7913 23849.564 52000 327.46313 -8177.8576 0 -8093.244 1935.891 23798.214 Loop time of 154.994 on 1 procs for 1000 steps with 2000 atoms Performance: 0.557 ns/day, 43.054 hours/ns, 6.452 timesteps/s 57.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.47 | 153.47 | 153.47 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54717 | 0.54717 | 0.54717 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.91369 | 0.91369 | 0.91369 | 0.0 | 0.59 Other | | 0.06743 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509953 ave 509953 max 509953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509953 Ave neighs/atom = 254.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.426424037299, Press = 1.06681248683689 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 327.46313 -8177.8576 0 -8093.244 1935.891 23798.214 53000 341.70879 -8174.0043 0 -8085.7098 -57.411463 23836.749 Loop time of 141.648 on 1 procs for 1000 steps with 2000 atoms Performance: 0.610 ns/day, 39.347 hours/ns, 7.060 timesteps/s 62.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.1 | 140.1 | 140.1 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53451 | 0.53451 | 0.53451 | 0.0 | 0.38 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.88427 | 0.88427 | 0.88427 | 0.0 | 0.62 Other | | 0.1286 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 512036 ave 512036 max 512036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512036 Ave neighs/atom = 256.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.380588851317, Press = -0.725574670833534 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 341.70879 -8174.0043 0 -8085.7098 -57.411463 23836.749 54000 331.39985 -8174.9701 0 -8089.3393 -3250.7876 23879.144 Loop time of 145.22 on 1 procs for 1000 steps with 2000 atoms Performance: 0.595 ns/day, 40.339 hours/ns, 6.886 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.66 | 143.66 | 143.66 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47109 | 0.47109 | 0.47109 | 0.0 | 0.32 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.76992 | 0.76992 | 0.76992 | 0.0 | 0.53 Other | | 0.3148 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510456 ave 510456 max 510456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510456 Ave neighs/atom = 255.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.360932083681, Press = 0.956353585872029 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 331.39985 -8174.9701 0 -8089.3393 -3250.7876 23879.144 55000 339.1946 -8175.3113 0 -8087.6665 1620.0456 23808.512 Loop time of 154.809 on 1 procs for 1000 steps with 2000 atoms Performance: 0.558 ns/day, 43.003 hours/ns, 6.460 timesteps/s 57.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.29 | 153.29 | 153.29 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4045 | 0.4045 | 0.4045 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.91959 | 0.91959 | 0.91959 | 0.0 | 0.59 Other | | 0.1941 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 507655 ave 507655 max 507655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507655 Ave neighs/atom = 253.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.334603562109, Press = 2.26346246057949 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 313.27349 -8180.4254 0 -8099.4784 -873.97848 23830.738 56000 312.22294 -8177.7043 0 -8097.0287 -968.76784 23838.103 Loop time of 148.021 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.117 hours/ns, 6.756 timesteps/s 60.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.6 | 146.6 | 146.6 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48086 | 0.48086 | 0.48086 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.72198 | 0.72198 | 0.72198 | 0.0 | 0.49 Other | | 0.2141 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509862 ave 509862 max 509862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509862 Ave neighs/atom = 254.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.727285143038, Press = 0.661218424463909 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 312.22294 -8177.7043 0 -8097.0287 -968.76784 23838.103 57000 313.78981 -8181.0326 0 -8099.9522 79.774396 23815.292 Loop time of 139.884 on 1 procs for 1000 steps with 2000 atoms Performance: 0.618 ns/day, 38.857 hours/ns, 7.149 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.52 | 138.52 | 138.52 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36848 | 0.36848 | 0.36848 | 0.0 | 0.26 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.80308 | 0.80308 | 0.80308 | 0.0 | 0.57 Other | | 0.1909 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510899 ave 510899 max 510899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510899 Ave neighs/atom = 255.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.692838513679, Press = 1.82544063892013 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 313.78981 -8181.0326 0 -8099.9522 79.774396 23815.292 58000 320.35343 -8179.5834 0 -8096.8069 1463.9804 23799.826 Loop time of 134.63 on 1 procs for 1000 steps with 2000 atoms Performance: 0.642 ns/day, 37.397 hours/ns, 7.428 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.08 | 133.08 | 133.08 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36567 | 0.36567 | 0.36567 | 0.0 | 0.27 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.97611 | 0.97611 | 0.97611 | 0.0 | 0.73 Other | | 0.2105 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 511421 ave 511421 max 511421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511421 Ave neighs/atom = 255.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.759606854163, Press = 1.54145832558038 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 320.35343 -8179.5834 0 -8096.8069 1463.9804 23799.826 59000 317.71006 -8179.1654 0 -8097.072 2509.316 23785.844 Loop time of 137.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.629 ns/day, 38.161 hours/ns, 7.279 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.94 | 135.94 | 135.94 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4704 | 0.4704 | 0.4704 | 0.0 | 0.34 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.87728 | 0.87728 | 0.87728 | 0.0 | 0.64 Other | | 0.08777 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 511654 ave 511654 max 511654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511654 Ave neighs/atom = 255.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.777100579715, Press = 0.733014803639185 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 317.71006 -8179.1654 0 -8097.072 2509.316 23785.844 60000 312.2683 -8179.3627 0 -8098.6754 1502.3354 23798.473 Loop time of 135.128 on 1 procs for 1000 steps with 2000 atoms Performance: 0.639 ns/day, 37.536 hours/ns, 7.400 timesteps/s 66.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.9 | 133.9 | 133.9 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27384 | 0.27384 | 0.27384 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.72136 | 0.72136 | 0.72136 | 0.0 | 0.53 Other | | 0.2356 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8743 ave 8743 max 8743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513518 ave 513518 max 513518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513518 Ave neighs/atom = 256.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839890770257, Press = -0.120515149813999 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 312.2683 -8179.3627 0 -8098.6754 1502.3354 23798.473 61000 313.41068 -8178.1973 0 -8097.2148 -39.083086 23822.641 Loop time of 138.036 on 1 procs for 1000 steps with 2000 atoms Performance: 0.626 ns/day, 38.343 hours/ns, 7.245 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.61 | 136.61 | 136.61 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42015 | 0.42015 | 0.42015 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.84209 | 0.84209 | 0.84209 | 0.0 | 0.61 Other | | 0.1651 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 512248 ave 512248 max 512248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512248 Ave neighs/atom = 256.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842487814538, Press = -0.0862532177743277 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 313.41068 -8178.1973 0 -8097.2148 -39.083086 23822.641 62000 311.26805 -8180.0607 0 -8099.6319 -104.42478 23819.989 Loop time of 145.09 on 1 procs for 1000 steps with 2000 atoms Performance: 0.595 ns/day, 40.303 hours/ns, 6.892 timesteps/s 61.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.82 | 143.82 | 143.82 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24996 | 0.24996 | 0.24996 | 0.0 | 0.17 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.88894 | 0.88894 | 0.88894 | 0.0 | 0.61 Other | | 0.1363 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510481 ave 510481 max 510481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510481 Ave neighs/atom = 255.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.813118730286, Press = -0.0563428071089124 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 311.26805 -8180.0607 0 -8099.6319 -104.42478 23819.989 63000 309.91126 -8178.2965 0 -8098.2183 -348.9544 23826.823 Loop time of 127.113 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.309 hours/ns, 7.867 timesteps/s 71.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.92 | 125.92 | 125.92 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31313 | 0.31313 | 0.31313 | 0.0 | 0.25 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.70677 | 0.70677 | 0.70677 | 0.0 | 0.56 Other | | 0.1693 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 511376 ave 511376 max 511376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511376 Ave neighs/atom = 255.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.818378429132, Press = 0.0534398647143709 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 309.91126 -8178.2965 0 -8098.2183 -348.9544 23826.823 64000 313.20258 -8177.7834 0 -8096.8547 -1622.6039 23846.568 Loop time of 118.334 on 1 procs for 1000 steps with 2000 atoms Performance: 0.730 ns/day, 32.871 hours/ns, 8.451 timesteps/s 76.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.11 | 117.11 | 117.11 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25395 | 0.25395 | 0.25395 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.82576 | 0.82576 | 0.82576 | 0.0 | 0.70 Other | | 0.1445 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 511198 ave 511198 max 511198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511198 Ave neighs/atom = 255.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.769247303443, Press = -0.267271858764746 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 313.20258 -8177.7834 0 -8096.8547 -1622.6039 23846.568 65000 312.81072 -8178.9907 0 -8098.1632 -2791.0993 23860.814 Loop time of 122.376 on 1 procs for 1000 steps with 2000 atoms Performance: 0.706 ns/day, 33.993 hours/ns, 8.172 timesteps/s 73.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.09 | 121.09 | 121.09 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46609 | 0.46609 | 0.46609 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.66818 | 0.66818 | 0.66818 | 0.0 | 0.55 Other | | 0.1553 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8743 ave 8743 max 8743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509332 ave 509332 max 509332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509332 Ave neighs/atom = 254.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.772898397201, Press = 0.39346079426819 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 312.81072 -8178.9907 0 -8098.1632 -2791.0993 23860.814 66000 316.83875 -8179.6415 0 -8097.7732 -1758.5584 23845.641 Loop time of 123.545 on 1 procs for 1000 steps with 2000 atoms Performance: 0.699 ns/day, 34.318 hours/ns, 8.094 timesteps/s 72.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.35 | 122.35 | 122.35 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4248 | 0.4248 | 0.4248 | 0.0 | 0.34 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.68334 | 0.68334 | 0.68334 | 0.0 | 0.55 Other | | 0.08359 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509580 ave 509580 max 509580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509580 Ave neighs/atom = 254.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.80215846956, Press = 0.999193392502773 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 316.83875 -8179.6415 0 -8097.7732 -1758.5584 23845.641 67000 318.20077 -8180.8125 0 -8098.5922 -387.18246 23823.805 Loop time of 122.257 on 1 procs for 1000 steps with 2000 atoms Performance: 0.707 ns/day, 33.960 hours/ns, 8.179 timesteps/s 73.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.8 | 120.8 | 120.8 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45771 | 0.45771 | 0.45771 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.73302 | 0.73302 | 0.73302 | 0.0 | 0.60 Other | | 0.268 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509978 ave 509978 max 509978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509978 Ave neighs/atom = 254.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.833419101362, Press = 1.22598712866874 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 318.20077 -8180.8125 0 -8098.5922 -387.18246 23823.805 68000 307.42405 -8176.7373 0 -8097.3017 1136.58 23807.689 Loop time of 126.239 on 1 procs for 1000 steps with 2000 atoms Performance: 0.684 ns/day, 35.066 hours/ns, 7.922 timesteps/s 70.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.83 | 124.83 | 124.83 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4728 | 0.4728 | 0.4728 | 0.0 | 0.37 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.8036 | 0.8036 | 0.8036 | 0.0 | 0.64 Other | | 0.1343 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510720 ave 510720 max 510720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510720 Ave neighs/atom = 255.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.875958696874, Press = 0.832205011785784 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 307.42405 -8176.7373 0 -8097.3017 1136.58 23807.689 69000 315.43922 -8177.35 0 -8095.8434 1029.3225 23809.655 Loop time of 124.31 on 1 procs for 1000 steps with 2000 atoms Performance: 0.695 ns/day, 34.531 hours/ns, 8.044 timesteps/s 72.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.56 | 122.56 | 122.56 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48663 | 0.48663 | 0.48663 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.0496 | 1.0496 | 1.0496 | 0.0 | 0.84 Other | | 0.2115 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 511540 ave 511540 max 511540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511540 Ave neighs/atom = 255.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866760181756, Press = 0.166009386236198 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 315.43922 -8177.35 0 -8095.8434 1029.3225 23809.655 70000 322.48727 -8181.9094 0 -8098.5816 100.57687 23814.745 Loop time of 122.551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.705 ns/day, 34.042 hours/ns, 8.160 timesteps/s 72.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.27 | 121.27 | 121.27 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34337 | 0.34337 | 0.34337 | 0.0 | 0.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.75206 | 0.75206 | 0.75206 | 0.0 | 0.61 Other | | 0.1905 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 512401 ave 512401 max 512401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512401 Ave neighs/atom = 256.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.840677726022, Press = -0.152970541661954 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 322.48727 -8181.9094 0 -8098.5816 100.57687 23814.745 71000 309.6965 -8177.3322 0 -8097.3094 508.87349 23815.986 Loop time of 123.236 on 1 procs for 1000 steps with 2000 atoms Performance: 0.701 ns/day, 34.232 hours/ns, 8.115 timesteps/s 72.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.86 | 121.86 | 121.86 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27952 | 0.27952 | 0.27952 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.0379 | 1.0379 | 1.0379 | 0.0 | 0.84 Other | | 0.06047 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510962 ave 510962 max 510962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510962 Ave neighs/atom = 255.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.805289696642, Press = -0.120500446811704 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 309.6965 -8177.3322 0 -8097.3094 508.87349 23815.986 72000 302.04148 -8178.9799 0 -8100.9351 80.250125 23818.186 Loop time of 125.265 on 1 procs for 1000 steps with 2000 atoms Performance: 0.690 ns/day, 34.796 hours/ns, 7.983 timesteps/s 71.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.75 | 123.75 | 123.75 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50742 | 0.50742 | 0.50742 | 0.0 | 0.41 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.92965 | 0.92965 | 0.92965 | 0.0 | 0.74 Other | | 0.08053 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 511098 ave 511098 max 511098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511098 Ave neighs/atom = 255.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.806180367475, Press = -0.609695561699317 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 302.04148 -8178.9799 0 -8100.9351 80.250125 23818.186 73000 309.50211 -8176.611 0 -8096.6384 -2021.822 23853.7 Loop time of 123.237 on 1 procs for 1000 steps with 2000 atoms Performance: 0.701 ns/day, 34.232 hours/ns, 8.114 timesteps/s 72.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.96 | 121.96 | 121.96 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23271 | 0.23271 | 0.23271 | 0.0 | 0.19 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.85619 | 0.85619 | 0.85619 | 0.0 | 0.69 Other | | 0.1864 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 511679 ave 511679 max 511679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511679 Ave neighs/atom = 255.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.777811109249, Press = -1.0265875981514 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 309.50211 -8176.611 0 -8096.6384 -2021.822 23853.7 74000 311.68695 -8179.3121 0 -8098.775 -3251.9163 23867.331 Loop time of 123.366 on 1 procs for 1000 steps with 2000 atoms Performance: 0.700 ns/day, 34.268 hours/ns, 8.106 timesteps/s 72.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.87 | 121.87 | 121.87 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44585 | 0.44585 | 0.44585 | 0.0 | 0.36 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.91788 | 0.91788 | 0.91788 | 0.0 | 0.74 Other | | 0.1333 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509212 ave 509212 max 509212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509212 Ave neighs/atom = 254.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.764713309161, Press = -0.0585196166877391 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 311.68695 -8179.3121 0 -8098.775 -3251.9163 23867.331 75000 318.69313 -8176.1785 0 -8093.8311 -1931.0089 23854.854 Loop time of 124.73 on 1 procs for 1000 steps with 2000 atoms Performance: 0.693 ns/day, 34.647 hours/ns, 8.017 timesteps/s 71.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.32 | 123.32 | 123.32 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52805 | 0.52805 | 0.52805 | 0.0 | 0.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.60431 | 0.60431 | 0.60431 | 0.0 | 0.48 Other | | 0.2757 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 507944 ave 507944 max 507944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507944 Ave neighs/atom = 253.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.799792665629, Press = 0.428481065998548 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 318.69313 -8176.1785 0 -8093.8311 -1931.0089 23854.854 76000 310.80291 -8176.6812 0 -8096.3725 -438.26543 23830.909 Loop time of 124.299 on 1 procs for 1000 steps with 2000 atoms Performance: 0.695 ns/day, 34.528 hours/ns, 8.045 timesteps/s 72.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.07 | 123.07 | 123.07 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46199 | 0.46199 | 0.46199 | 0.0 | 0.37 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.57685 | 0.57685 | 0.57685 | 0.0 | 0.46 Other | | 0.1905 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509207 ave 509207 max 509207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509207 Ave neighs/atom = 254.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.812412910421, Press = 0.370742122740338 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 310.80291 -8176.6812 0 -8096.3725 -438.26543 23830.909 77000 309.03476 -8179.4235 0 -8099.5717 -173.2828 23821.155 Loop time of 120.55 on 1 procs for 1000 steps with 2000 atoms Performance: 0.717 ns/day, 33.486 hours/ns, 8.295 timesteps/s 74.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.93 | 118.93 | 118.93 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68911 | 0.68911 | 0.68911 | 0.0 | 0.57 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.71526 | 0.71526 | 0.71526 | 0.0 | 0.59 Other | | 0.2149 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510430 ave 510430 max 510430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510430 Ave neighs/atom = 255.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.827881314993, Press = 0.211886975395913 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 309.03476 -8179.4235 0 -8099.5717 -173.2828 23821.155 78000 331.10378 -8178.373 0 -8092.8187 482.30227 23818.046 Loop time of 124.148 on 1 procs for 1000 steps with 2000 atoms Performance: 0.696 ns/day, 34.486 hours/ns, 8.055 timesteps/s 72.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.81 | 122.81 | 122.81 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.62191 | 0.62191 | 0.62191 | 0.0 | 0.50 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.57255 | 0.57255 | 0.57255 | 0.0 | 0.46 Other | | 0.1452 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8743 ave 8743 max 8743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510433 ave 510433 max 510433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510433 Ave neighs/atom = 255.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.855745773974, Press = 0.334719300199502 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 331.10378 -8178.373 0 -8092.8187 482.30227 23818.046 79000 307.6032 -8178.8564 0 -8099.3745 1684.9424 23795.985 Loop time of 109.994 on 1 procs for 1000 steps with 2000 atoms Performance: 0.785 ns/day, 30.554 hours/ns, 9.091 timesteps/s 81.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.75 | 108.75 | 108.75 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38059 | 0.38059 | 0.38059 | 0.0 | 0.35 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.67676 | 0.67676 | 0.67676 | 0.0 | 0.62 Other | | 0.1863 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8737 ave 8737 max 8737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 511133 ave 511133 max 511133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511133 Ave neighs/atom = 255.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894726026102, Press = 0.319571178370593 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 307.6032 -8178.8564 0 -8099.3745 1684.9424 23795.985 80000 317.94495 -8177.3536 0 -8095.1994 1743.3929 23800.505 Loop time of 114.306 on 1 procs for 1000 steps with 2000 atoms Performance: 0.756 ns/day, 31.752 hours/ns, 8.748 timesteps/s 78.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.15 | 113.15 | 113.15 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.258 | 0.258 | 0.258 | 0.0 | 0.23 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.81016 | 0.81016 | 0.81016 | 0.0 | 0.71 Other | | 0.08413 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 511584 ave 511584 max 511584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511584 Ave neighs/atom = 255.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.907464408553, Press = -0.500169047586971 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 317.94495 -8177.3536 0 -8095.1994 1743.3929 23800.505 81000 316.00957 -8179.6863 0 -8098.0322 127.0235 23817.428 Loop time of 111.355 on 1 procs for 1000 steps with 2000 atoms Performance: 0.776 ns/day, 30.932 hours/ns, 8.980 timesteps/s 80.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.91 | 109.91 | 109.91 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34388 | 0.34388 | 0.34388 | 0.0 | 0.31 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.84654 | 0.84654 | 0.84654 | 0.0 | 0.76 Other | | 0.2502 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8743 ave 8743 max 8743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 512116 ave 512116 max 512116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512116 Ave neighs/atom = 256.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.956820821905, Press = -1.12340792155613 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 316.00957 -8179.6863 0 -8098.0322 127.0235 23817.428 82000 323.36603 -8178.574 0 -8095.0191 -2381.3479 23858.075 Loop time of 109.789 on 1 procs for 1000 steps with 2000 atoms Performance: 0.787 ns/day, 30.497 hours/ns, 9.108 timesteps/s 81.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.79 | 108.79 | 108.79 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26679 | 0.26679 | 0.26679 | 0.0 | 0.24 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.56354 | 0.56354 | 0.56354 | 0.0 | 0.51 Other | | 0.1698 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 511190 ave 511190 max 511190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511190 Ave neighs/atom = 255.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.97786494477, Press = -1.28105215228965 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 323.36603 -8178.574 0 -8095.0191 -2381.3479 23858.075 83000 309.63083 -8178.7746 0 -8098.7688 -1473.3565 23842.162 Loop time of 112.274 on 1 procs for 1000 steps with 2000 atoms Performance: 0.770 ns/day, 31.187 hours/ns, 8.907 timesteps/s 80.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.16 | 111.16 | 111.16 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35239 | 0.35239 | 0.35239 | 0.0 | 0.31 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.68544 | 0.68544 | 0.68544 | 0.0 | 0.61 Other | | 0.07998 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nx 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513712 ave 513712 max 513712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513712 Ave neighs/atom = 256.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.392991641984, Press = -0.352577369667668 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 267.926 -8195.4954 0 -8126.2657 -41.181336 23782.103 84000 256.33184 -8196.4305 0 -8130.1966 45.54573 23776.6 Loop time of 104.734 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.093 hours/ns, 9.548 timesteps/s 86.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.65 | 103.65 | 103.65 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33591 | 0.33591 | 0.33591 | 0.0 | 0.32 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.60752 | 0.60752 | 0.60752 | 0.0 | 0.58 Other | | 0.1457 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513094 ave 513094 max 513094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513094 Ave neighs/atom = 256.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.409028881647, Press = -0.811238137266165 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 256.33184 -8196.4305 0 -8130.1966 45.54573 23776.6 85000 246.84222 -8195.184 0 -8131.4022 -1005.2562 23792.535 Loop time of 106.244 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.512 hours/ns, 9.412 timesteps/s 83.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.33 | 105.33 | 105.33 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31104 | 0.31104 | 0.31104 | 0.0 | 0.29 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.52088 | 0.52088 | 0.52088 | 0.0 | 0.49 Other | | 0.07991 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513262 ave 513262 max 513262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513262 Ave neighs/atom = 256.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.422542424388, Press = -0.227052641274519 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 246.84222 -8195.184 0 -8131.4022 -1005.2562 23792.535 86000 253.70443 -8196.1814 0 -8130.6264 2632.5101 23740.439 Loop time of 98.489 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.358 hours/ns, 10.153 timesteps/s 90.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.612 | 97.612 | 97.612 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32756 | 0.32756 | 0.32756 | 0.0 | 0.33 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.46585 | 0.46585 | 0.46585 | 0.0 | 0.47 Other | | 0.08378 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 512859 ave 512859 max 512859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512859 Ave neighs/atom = 256.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.387114149373, Press = -0.937532672341414 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 253.70443 -8196.1814 0 -8130.6264 2632.5101 23740.439 87000 249.97129 -8194.3679 0 -8129.7775 -2906.4302 23821.824 Loop time of 98.0934 on 1 procs for 1000 steps with 2000 atoms Performance: 0.881 ns/day, 27.248 hours/ns, 10.194 timesteps/s 91.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.937 | 96.937 | 96.937 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33668 | 0.33668 | 0.33668 | 0.0 | 0.34 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.69719 | 0.69719 | 0.69719 | 0.0 | 0.71 Other | | 0.1228 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 516529 ave 516529 max 516529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516529 Ave neighs/atom = 258.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.377796962602, Press = -0.468265094992653 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 249.97129 -8194.3679 0 -8129.7775 -2906.4302 23821.824 88000 252.55086 -8194.7446 0 -8129.4877 1425.3667 23760.28 Loop time of 102.01 on 1 procs for 1000 steps with 2000 atoms Performance: 0.847 ns/day, 28.336 hours/ns, 9.803 timesteps/s 87.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.76 | 100.76 | 100.76 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40637 | 0.40637 | 0.40637 | 0.0 | 0.40 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.61525 | 0.61525 | 0.61525 | 0.0 | 0.60 Other | | 0.2273 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510848 ave 510848 max 510848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510848 Ave neighs/atom = 255.424 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.33944875484, Press = -0.209972265086343 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 252.55086 -8194.7446 0 -8129.4877 1425.3667 23760.28 89000 258.26694 -8198.0072 0 -8131.2734 -565.79738 23783.171 Loop time of 103.792 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.831 hours/ns, 9.635 timesteps/s 85.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.85 | 102.85 | 102.85 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29852 | 0.29852 | 0.29852 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.54363 | 0.54363 | 0.54363 | 0.0 | 0.52 Other | | 0.1004 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514929 ave 514929 max 514929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514929 Ave neighs/atom = 257.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.333445683041, Press = -0.798985930937327 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 258.26694 -8198.0072 0 -8131.2734 -565.79738 23783.171 90000 249.40106 -8193.0867 0 -8128.6437 -47.63808 23783.448 Loop time of 98.3402 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.317 hours/ns, 10.169 timesteps/s 91.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.55 | 97.55 | 97.55 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25007 | 0.25007 | 0.25007 | 0.0 | 0.25 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.4148 | 0.4148 | 0.4148 | 0.0 | 0.42 Other | | 0.125 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514821 ave 514821 max 514821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514821 Ave neighs/atom = 257.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.327444211603, Press = -0.308941203175379 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 249.40106 -8193.0867 0 -8128.6437 -47.63808 23783.448 91000 248.507 -8193.8956 0 -8129.6837 1012.3065 23766.563 Loop time of 102.824 on 1 procs for 1000 steps with 2000 atoms Performance: 0.840 ns/day, 28.562 hours/ns, 9.725 timesteps/s 86.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.66 | 101.66 | 101.66 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4339 | 0.4339 | 0.4339 | 0.0 | 0.42 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.57678 | 0.57678 | 0.57678 | 0.0 | 0.56 Other | | 0.1575 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513998 ave 513998 max 513998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513998 Ave neighs/atom = 256.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.34167611074, Press = -0.731548324445093 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 248.507 -8193.8956 0 -8129.6837 1012.3065 23766.563 92000 261.50304 -8192.6057 0 -8125.0356 -2020.954 23814.69 Loop time of 102.319 on 1 procs for 1000 steps with 2000 atoms Performance: 0.844 ns/day, 28.422 hours/ns, 9.773 timesteps/s 87.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.8 | 100.8 | 100.8 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6543 | 0.6543 | 0.6543 | 0.0 | 0.64 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.74422 | 0.74422 | 0.74422 | 0.0 | 0.73 Other | | 0.1209 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514204 ave 514204 max 514204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514204 Ave neighs/atom = 257.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.360521594671, Press = -0.487233901496091 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 261.50304 -8192.6057 0 -8125.0356 -2020.954 23814.69 93000 249.46691 -8195.6057 0 -8131.1456 2891.3036 23737.031 Loop time of 97.9273 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.202 hours/ns, 10.212 timesteps/s 91.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.843 | 96.843 | 96.843 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26763 | 0.26763 | 0.26763 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.75255 | 0.75255 | 0.75255 | 0.0 | 0.77 Other | | 0.06366 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 512103 ave 512103 max 512103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512103 Ave neighs/atom = 256.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.368862883302, Press = -0.361824236292036 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 249.46691 -8195.6057 0 -8131.1456 2891.3036 23737.031 94000 257.32939 -8194.6797 0 -8128.1881 -2184.5977 23812.339 Loop time of 100.901 on 1 procs for 1000 steps with 2000 atoms Performance: 0.856 ns/day, 28.028 hours/ns, 9.911 timesteps/s 89.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.829 | 99.829 | 99.829 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25313 | 0.25313 | 0.25313 | 0.0 | 0.25 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.68507 | 0.68507 | 0.68507 | 0.0 | 0.68 Other | | 0.1333 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 516249 ave 516249 max 516249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516249 Ave neighs/atom = 258.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.358335670495, Press = -0.923247666344782 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 257.32939 -8194.6797 0 -8128.1881 -2184.5977 23812.339 95000 259.5605 -8195.772 0 -8128.7039 710.08544 23770.487 Loop time of 100.177 on 1 procs for 1000 steps with 2000 atoms Performance: 0.862 ns/day, 27.827 hours/ns, 9.982 timesteps/s 88.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.243 | 99.243 | 99.243 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17206 | 0.17206 | 0.17206 | 0.0 | 0.17 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.62479 | 0.62479 | 0.62479 | 0.0 | 0.62 Other | | 0.1371 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 511897 ave 511897 max 511897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511897 Ave neighs/atom = 255.948 Neighbor list builds = 0 Dangerous builds = 0 23780.5596126272 ALL DONE Total wall time: 4:12:55