LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.94936 4.94936 4.94936 Created orthogonal box = (0 0 0) to (49.4936 49.4936 49.4936) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.82562 ghost atom cutoff = 9.82562 binsize = 4.91281, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -8079.9922 0 -7938.7979 1244.8143 121240.01 1000 293.36308 -7918.0861 0 -7766.4434 414.17233 124986.34 Loop time of 18.8494 on 1 procs for 1000 steps with 4000 atoms Performance: 4.584 ns/day, 5.236 hours/ns, 53.052 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.456 | 18.456 | 18.456 | 0.0 | 97.92 Neigh | 0.094531 | 0.094531 | 0.094531 | 0.0 | 0.50 Comm | 0.04345 | 0.04345 | 0.04345 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.22562 | 0.22562 | 0.22562 | 0.0 | 1.20 Other | | 0.02926 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6242 ave 6242 max 6242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327445 ave 327445 max 327445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327445 Ave neighs/atom = 81.8612 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 293.36308 -7918.0861 0 -7766.4434 414.17233 124986.34 2000 280.36331 -7924.5462 0 -7779.6232 184.45267 124883.88 Loop time of 18.7717 on 1 procs for 1000 steps with 4000 atoms Performance: 4.603 ns/day, 5.214 hours/ns, 53.272 timesteps/s 50.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.305 | 18.305 | 18.305 | 0.0 | 97.51 Neigh | 0.10587 | 0.10587 | 0.10587 | 0.0 | 0.56 Comm | 0.044481 | 0.044481 | 0.044481 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.28361 | 0.28361 | 0.28361 | 0.0 | 1.51 Other | | 0.03314 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6222 ave 6222 max 6222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327606 ave 327606 max 327606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327606 Ave neighs/atom = 81.9015 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 280.36331 -7924.5462 0 -7779.6232 184.45267 124883.88 3000 270.25505 -7921.7397 0 -7782.0418 -130.05444 125042.06 Loop time of 18.7552 on 1 procs for 1000 steps with 4000 atoms Performance: 4.607 ns/day, 5.210 hours/ns, 53.319 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.458 | 18.458 | 18.458 | 0.0 | 98.42 Neigh | 0.065805 | 0.065805 | 0.065805 | 0.0 | 0.35 Comm | 0.045361 | 0.045361 | 0.045361 | 0.0 | 0.24 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16824 | 0.16824 | 0.16824 | 0.0 | 0.90 Other | | 0.01748 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6246 ave 6246 max 6246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327607 ave 327607 max 327607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327607 Ave neighs/atom = 81.9018 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 270.25505 -7921.7397 0 -7782.0418 -130.05444 125042.06 4000 270.3154 -7926.4611 0 -7786.732 -95.856815 124921.17 Loop time of 19.0048 on 1 procs for 1000 steps with 4000 atoms Performance: 4.546 ns/day, 5.279 hours/ns, 52.618 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.634 | 18.634 | 18.634 | 0.0 | 98.05 Neigh | 0.064993 | 0.064993 | 0.064993 | 0.0 | 0.34 Comm | 0.028198 | 0.028198 | 0.028198 | 0.0 | 0.15 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21968 | 0.21968 | 0.21968 | 0.0 | 1.16 Other | | 0.05822 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6242 ave 6242 max 6242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327697 ave 327697 max 327697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327697 Ave neighs/atom = 81.9243 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 270.3154 -7926.4611 0 -7786.732 -95.856815 124921.17 5000 269.18006 -7930.1832 0 -7791.041 -65.53488 124832.27 Loop time of 17.1697 on 1 procs for 1000 steps with 4000 atoms Performance: 5.032 ns/day, 4.769 hours/ns, 58.242 timesteps/s 55.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.837 | 16.837 | 16.837 | 0.0 | 98.06 Neigh | 0.075756 | 0.075756 | 0.075756 | 0.0 | 0.44 Comm | 0.028255 | 0.028255 | 0.028255 | 0.0 | 0.16 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.21162 | 0.21162 | 0.21162 | 0.0 | 1.23 Other | | 0.01717 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6220 ave 6220 max 6220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328048 ave 328048 max 328048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328048 Ave neighs/atom = 82.012 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 269.326969845451, Press = -142.090978688051 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 269.18006 -7930.1832 0 -7791.041 -65.53488 124832.27 6000 279.05899 -7924.3749 0 -7780.1262 586.15015 124772.69 Loop time of 18.2875 on 1 procs for 1000 steps with 4000 atoms Performance: 4.725 ns/day, 5.080 hours/ns, 54.682 timesteps/s 52.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.848 | 17.848 | 17.848 | 0.0 | 97.60 Neigh | 0.078308 | 0.078308 | 0.078308 | 0.0 | 0.43 Comm | 0.072633 | 0.072633 | 0.072633 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25664 | 0.25664 | 0.25664 | 0.0 | 1.40 Other | | 0.03197 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6309 ave 6309 max 6309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327819 ave 327819 max 327819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327819 Ave neighs/atom = 81.9548 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.495565722236, Press = -25.9620468775164 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 279.05899 -7924.3749 0 -7780.1262 586.15015 124772.69 7000 274.1609 -7926.7691 0 -7785.0523 654.52641 124682.26 Loop time of 17.3367 on 1 procs for 1000 steps with 4000 atoms Performance: 4.984 ns/day, 4.816 hours/ns, 57.681 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 | 16.945 | 16.945 | 16.945 | 0.0 | 97.74 Neigh | 0.062312 | 0.062312 | 0.062312 | 0.0 | 0.36 Comm | 0.044592 | 0.044592 | 0.044592 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.22572 | 0.22572 | 0.22572 | 0.0 | 1.30 Other | | 0.05898 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6295 ave 6295 max 6295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327868 ave 327868 max 327868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327868 Ave neighs/atom = 81.967 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.889159140406, Press = -2.45546927851189 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 274.1609 -7926.7691 0 -7785.0523 654.52641 124682.26 8000 270.69414 -7928.3402 0 -7788.4153 216.84976 124773.8 Loop time of 18.1342 on 1 procs for 1000 steps with 4000 atoms Performance: 4.764 ns/day, 5.037 hours/ns, 55.145 timesteps/s 52.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.749 | 17.749 | 17.749 | 0.0 | 97.87 Neigh | 0.067285 | 0.067285 | 0.067285 | 0.0 | 0.37 Comm | 0.059021 | 0.059021 | 0.059021 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24263 | 0.24263 | 0.24263 | 0.0 | 1.34 Other | | 0.01663 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6206 ave 6206 max 6206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328077 ave 328077 max 328077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328077 Ave neighs/atom = 82.0192 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.095567043718, Press = 2.44838957424538 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 270.69414 -7928.3402 0 -7788.4153 216.84976 124773.8 9000 277.34626 -7926.534 0 -7783.1706 274.48427 124815.6 Loop time of 14.2937 on 1 procs for 1000 steps with 4000 atoms Performance: 6.045 ns/day, 3.970 hours/ns, 69.961 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.004 | 14.004 | 14.004 | 0.0 | 97.97 Neigh | 0.063391 | 0.063391 | 0.063391 | 0.0 | 0.44 Comm | 0.027282 | 0.027282 | 0.027282 | 0.0 | 0.19 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16583 | 0.16583 | 0.16583 | 0.0 | 1.16 Other | | 0.03306 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6246 ave 6246 max 6246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327931 ave 327931 max 327931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327931 Ave neighs/atom = 81.9827 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.054345863501, Press = 1.26883246415198 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 277.34626 -7926.534 0 -7783.1706 274.48427 124815.6 10000 272.62887 -7927.7622 0 -7786.8373 -152.77766 124919.94 Loop time of 13.3501 on 1 procs for 1000 steps with 4000 atoms Performance: 6.472 ns/day, 3.708 hours/ns, 74.906 timesteps/s 68.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.069 | 13.069 | 13.069 | 0.0 | 97.89 Neigh | 0.053966 | 0.053966 | 0.053966 | 0.0 | 0.40 Comm | 0.027105 | 0.027105 | 0.027105 | 0.0 | 0.20 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18423 | 0.18423 | 0.18423 | 0.0 | 1.38 Other | | 0.01609 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6233 ave 6233 max 6233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327782 ave 327782 max 327782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327782 Ave neighs/atom = 81.9455 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.845426019261, Press = 1.14700576925442 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 272.62887 -7927.7622 0 -7786.8373 -152.77766 124919.94 11000 274.75091 -7925.4678 0 -7783.4459 -119.48033 124947.82 Loop time of 11.8772 on 1 procs for 1000 steps with 4000 atoms Performance: 7.274 ns/day, 3.299 hours/ns, 84.195 timesteps/s 81.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.54 | 11.54 | 11.54 | 0.0 | 97.16 Neigh | 0.066056 | 0.066056 | 0.066056 | 0.0 | 0.56 Comm | 0.02874 | 0.02874 | 0.02874 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20986 | 0.20986 | 0.20986 | 0.0 | 1.77 Other | | 0.03249 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6215 ave 6215 max 6215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328027 ave 328027 max 328027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328027 Ave neighs/atom = 82.0067 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 272.991690664076, Press = 0.771588296764074 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 274.75091 -7925.4678 0 -7783.4459 -119.48033 124947.82 12000 273.59202 -7925.9381 0 -7784.5153 -105.40653 124928.31 Loop time of 12.5515 on 1 procs for 1000 steps with 4000 atoms Performance: 6.884 ns/day, 3.487 hours/ns, 79.672 timesteps/s 76.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.275 | 12.275 | 12.275 | 0.0 | 97.80 Neigh | 0.066614 | 0.066614 | 0.066614 | 0.0 | 0.53 Comm | 0.033337 | 0.033337 | 0.033337 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15979 | 0.15979 | 0.15979 | 0.0 | 1.27 Other | | 0.01664 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6288 ave 6288 max 6288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328206 ave 328206 max 328206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328206 Ave neighs/atom = 82.0515 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.937353626519, Press = -0.418529680856357 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 273.59202 -7925.9381 0 -7784.5153 -105.40653 124928.31 13000 272.06554 -7925.4605 0 -7784.8267 -844.31267 125170.68 Loop time of 12.5386 on 1 procs for 1000 steps with 4000 atoms Performance: 6.891 ns/day, 3.483 hours/ns, 79.753 timesteps/s 76.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.22 | 12.22 | 12.22 | 0.0 | 97.46 Neigh | 0.071889 | 0.071889 | 0.071889 | 0.0 | 0.57 Comm | 0.028022 | 0.028022 | 0.028022 | 0.0 | 0.22 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18701 | 0.18701 | 0.18701 | 0.0 | 1.49 Other | | 0.03212 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6215 ave 6215 max 6215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328024 ave 328024 max 328024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328024 Ave neighs/atom = 82.006 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.834413434924, Press = -1.44441242427012 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 272.06554 -7925.4605 0 -7784.8267 -844.31267 125170.68 14000 273.90782 -7928.8912 0 -7787.3051 -458.33884 124969.97 Loop time of 10.5979 on 1 procs for 1000 steps with 4000 atoms Performance: 8.153 ns/day, 2.944 hours/ns, 94.358 timesteps/s 83.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.39 | 10.39 | 10.39 | 0.0 | 98.04 Neigh | 0.049636 | 0.049636 | 0.049636 | 0.0 | 0.47 Comm | 0.026263 | 0.026263 | 0.026263 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11621 | 0.11621 | 0.11621 | 0.0 | 1.10 Other | | 0.01562 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6285 ave 6285 max 6285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327747 ave 327747 max 327747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327747 Ave neighs/atom = 81.9368 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.726604307128, Press = -3.09543388306477 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 273.90782 -7928.8912 0 -7787.3051 -458.33884 124969.97 15000 266.21713 -7929.694 0 -7792.0833 35.45937 124807.98 Loop time of 10.638 on 1 procs for 1000 steps with 4000 atoms Performance: 8.122 ns/day, 2.955 hours/ns, 94.003 timesteps/s 85.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.401 | 10.401 | 10.401 | 0.0 | 97.77 Neigh | 0.039485 | 0.039485 | 0.039485 | 0.0 | 0.37 Comm | 0.027123 | 0.027123 | 0.027123 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1541 | 0.1541 | 0.1541 | 0.0 | 1.45 Other | | 0.01625 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6176 ave 6176 max 6176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328185 ave 328185 max 328185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328185 Ave neighs/atom = 82.0463 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.835836478791, Press = -1.99378178581507 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 266.21713 -7929.694 0 -7792.0833 35.45937 124807.98 16000 281.99408 -7926.1987 0 -7780.4327 346.13379 124800.91 Loop time of 11.8098 on 1 procs for 1000 steps with 4000 atoms Performance: 7.316 ns/day, 3.281 hours/ns, 84.675 timesteps/s 79.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.555 | 11.555 | 11.555 | 0.0 | 97.84 Neigh | 0.037741 | 0.037741 | 0.037741 | 0.0 | 0.32 Comm | 0.02755 | 0.02755 | 0.02755 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17272 | 0.17272 | 0.17272 | 0.0 | 1.46 Other | | 0.01647 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6184 ave 6184 max 6184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327799 ave 327799 max 327799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327799 Ave neighs/atom = 81.9497 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.886411449182, Press = -0.660924613453727 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 281.99408 -7926.1987 0 -7780.4327 346.13379 124800.91 17000 275.5892 -7925.5621 0 -7783.1069 53.60392 124888.18 Loop time of 9.02914 on 1 procs for 1000 steps with 4000 atoms Performance: 9.569 ns/day, 2.508 hours/ns, 110.752 timesteps/s 96.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8394 | 8.8394 | 8.8394 | 0.0 | 97.90 Neigh | 0.032781 | 0.032781 | 0.032781 | 0.0 | 0.36 Comm | 0.025879 | 0.025879 | 0.025879 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11525 | 0.11525 | 0.11525 | 0.0 | 1.28 Other | | 0.01577 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6242 ave 6242 max 6242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327879 ave 327879 max 327879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327879 Ave neighs/atom = 81.9698 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.930373656954, Press = 0.0129214278242813 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 275.5892 -7925.5621 0 -7783.1069 53.60392 124888.18 18000 276.05433 -7928.5826 0 -7785.887 -451.51799 124994.73 Loop time of 8.94776 on 1 procs for 1000 steps with 4000 atoms Performance: 9.656 ns/day, 2.485 hours/ns, 111.760 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7501 | 8.7501 | 8.7501 | 0.0 | 97.79 Neigh | 0.037599 | 0.037599 | 0.037599 | 0.0 | 0.42 Comm | 0.026206 | 0.026206 | 0.026206 | 0.0 | 0.29 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11779 | 0.11779 | 0.11779 | 0.0 | 1.32 Other | | 0.01603 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6191 ave 6191 max 6191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327710 ave 327710 max 327710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327710 Ave neighs/atom = 81.9275 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.97037460254, Press = 0.381791167053689 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 276.05433 -7928.5826 0 -7785.887 -451.51799 124994.73 19000 270.06628 -7929.9923 0 -7790.3919 -773.61847 125031.77 Loop time of 9.42122 on 1 procs for 1000 steps with 4000 atoms Performance: 9.171 ns/day, 2.617 hours/ns, 106.143 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2094 | 9.2094 | 9.2094 | 0.0 | 97.75 Neigh | 0.040868 | 0.040868 | 0.040868 | 0.0 | 0.43 Comm | 0.027816 | 0.027816 | 0.027816 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12668 | 0.12668 | 0.12668 | 0.0 | 1.34 Other | | 0.01643 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6186 ave 6186 max 6186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327916 ave 327916 max 327916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327916 Ave neighs/atom = 81.979 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.000770554365, Press = -1.64600750703321 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 270.06628 -7929.9923 0 -7790.3919 -773.61847 125031.77 20000 274.14359 -7929.2655 0 -7787.5576 -150.49262 124857.31 Loop time of 10.0882 on 1 procs for 1000 steps with 4000 atoms Performance: 8.564 ns/day, 2.802 hours/ns, 99.125 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.864 | 9.864 | 9.864 | 0.0 | 97.78 Neigh | 0.041756 | 0.041756 | 0.041756 | 0.0 | 0.41 Comm | 0.029257 | 0.029257 | 0.029257 | 0.0 | 0.29 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13612 | 0.13612 | 0.13612 | 0.0 | 1.35 Other | | 0.01712 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6174 ave 6174 max 6174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327970 ave 327970 max 327970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327970 Ave neighs/atom = 81.9925 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.024726223681, Press = -2.76113458814541 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 274.14359 -7929.2655 0 -7787.5576 -150.49262 124857.31 21000 277.45521 -7926.9885 0 -7783.5687 121.87516 124847.08 Loop time of 10.0841 on 1 procs for 1000 steps with 4000 atoms Performance: 8.568 ns/day, 2.801 hours/ns, 99.166 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8621 | 9.8621 | 9.8621 | 0.0 | 97.80 Neigh | 0.0383 | 0.0383 | 0.0383 | 0.0 | 0.38 Comm | 0.029579 | 0.029579 | 0.029579 | 0.0 | 0.29 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13699 | 0.13699 | 0.13699 | 0.0 | 1.36 Other | | 0.0171 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6201 ave 6201 max 6201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327954 ave 327954 max 327954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327954 Ave neighs/atom = 81.9885 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.99794276183, Press = -0.731769999745744 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 277.45521 -7926.9885 0 -7783.5687 121.87516 124847.08 22000 267.9571 -7926.4498 0 -7787.9397 -43.878668 124891.38 Loop time of 8.53332 on 1 procs for 1000 steps with 4000 atoms Performance: 10.125 ns/day, 2.370 hours/ns, 117.188 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3484 | 8.3484 | 8.3484 | 0.0 | 97.83 Neigh | 0.034387 | 0.034387 | 0.034387 | 0.0 | 0.40 Comm | 0.024872 | 0.024872 | 0.024872 | 0.0 | 0.29 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11026 | 0.11026 | 0.11026 | 0.0 | 1.29 Other | | 0.01536 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6241 ave 6241 max 6241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327744 ave 327744 max 327744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327744 Ave neighs/atom = 81.936 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.022413686001, Press = -0.364261538717255 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 267.9571 -7926.4498 0 -7787.9397 -43.878668 124891.38 23000 267.79102 -7927.2829 0 -7788.8587 225.68598 124783.07 Loop time of 8.36224 on 1 procs for 1000 steps with 4000 atoms Performance: 10.332 ns/day, 2.323 hours/ns, 119.585 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1766 | 8.1766 | 8.1766 | 0.0 | 97.78 Neigh | 0.036518 | 0.036518 | 0.036518 | 0.0 | 0.44 Comm | 0.024665 | 0.024665 | 0.024665 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10912 | 0.10912 | 0.10912 | 0.0 | 1.30 Other | | 0.0153 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6150 ave 6150 max 6150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328175 ave 328175 max 328175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328175 Ave neighs/atom = 82.0438 Neighbor list builds = 3 Dangerous builds = 0 124860.165621863 ALL DONE Total wall time: 0:05:09