LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.62977 5.62977 5.62977 Created orthogonal box = (0 0 0) to (56.2977 56.2977 56.2977) 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 = 23.3 ghost atom cutoff = 23.3 binsize = 11.65, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -477.02847 0 -335.83414 845.20755 178432.05 1000 254.29156 -312.59362 0 -181.14744 1023.5891 233872.85 Loop time of 524.698 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.749 hours/ns, 1.906 timesteps/s 38.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 522.11 | 522.11 | 522.11 | 0.0 | 99.51 Neigh | 2.1327 | 2.1327 | 2.1327 | 0.0 | 0.41 Comm | 0.17361 | 0.17361 | 0.17361 | 0.0 | 0.03 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.24624 | 0.24624 | 0.24624 | 0.0 | 0.05 Other | | 0.03232 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17547 ave 17547 max 17547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.52526e+06 ave 2.52526e+06 max 2.52526e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2525256 Ave neighs/atom = 631.314 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 254.29156 -312.59362 0 -181.14744 1023.5891 233872.85 2000 271.48309 -240.40978 0 -100.0771 468.15665 296625.64 Loop time of 488.716 on 1 procs for 1000 steps with 4000 atoms Performance: 0.177 ns/day, 135.754 hours/ns, 2.046 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 485.57 | 485.57 | 485.57 | 0.0 | 99.36 Neigh | 2.3155 | 2.3155 | 2.3155 | 0.0 | 0.47 Comm | 0.15569 | 0.15569 | 0.15569 | 0.0 | 0.03 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.54366 | 0.54366 | 0.54366 | 0.0 | 0.11 Other | | 0.13 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15812 ave 15812 max 15812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.95619e+06 ave 1.95619e+06 max 1.95619e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1956189 Ave neighs/atom = 489.047 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 271.48309 -240.40978 0 -100.0771 468.15665 296625.64 3000 272.16466 -204.65591 0 -63.970913 266.81628 348799.33 Loop time of 414.34 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 115.095 hours/ns, 2.413 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 411.91 | 411.91 | 411.91 | 0.0 | 99.41 Neigh | 1.7676 | 1.7676 | 1.7676 | 0.0 | 0.43 Comm | 0.15672 | 0.15672 | 0.15672 | 0.0 | 0.04 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.45434 | 0.45434 | 0.45434 | 0.0 | 0.11 Other | | 0.0471 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14581 ave 14581 max 14581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.63284e+06 ave 1.63284e+06 max 1.63284e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1632843 Ave neighs/atom = 408.211 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 272.16466 -204.65591 0 -63.970913 266.81628 348799.33 4000 272.18181 -177.59169 0 -36.897829 182.67995 400305.5 Loop time of 353.097 on 1 procs for 1000 steps with 4000 atoms Performance: 0.245 ns/day, 98.083 hours/ns, 2.832 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 351.24 | 351.24 | 351.24 | 0.0 | 99.47 Neigh | 1.3709 | 1.3709 | 1.3709 | 0.0 | 0.39 Comm | 0.15268 | 0.15268 | 0.15268 | 0.0 | 0.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22721 | 0.22721 | 0.22721 | 0.0 | 0.06 Other | | 0.1081 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13717 ave 13717 max 13717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40929e+06 ave 1.40929e+06 max 1.40929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1409293 Ave neighs/atom = 352.323 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 272.18181 -177.59169 0 -36.897829 182.67995 400305.5 5000 274.26615 -156.50069 0 -14.729415 172.25374 453818.76 Loop time of 284.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.304 ns/day, 79.036 hours/ns, 3.515 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.64 | 282.64 | 282.64 | 0.0 | 99.33 Neigh | 1.1518 | 1.1518 | 1.1518 | 0.0 | 0.40 Comm | 0.21216 | 0.21216 | 0.21216 | 0.0 | 0.07 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.42444 | 0.42444 | 0.42444 | 0.0 | 0.15 Other | | 0.105 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12939 ave 12939 max 12939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.22932e+06 ave 1.22932e+06 max 1.22932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1229322 Ave neighs/atom = 307.33 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 273.987837864855, Press = 181.876740262832 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 248.7847 -171.32507 0 -42.725446 121.70578 421476.36 6000 255.22902 -153.89787 0 -21.967101 112.82536 468880.33 Loop time of 267.164 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.212 hours/ns, 3.743 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.61 | 265.61 | 265.61 | 0.0 | 99.42 Neigh | 0.9677 | 0.9677 | 0.9677 | 0.0 | 0.36 Comm | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.06 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.36966 | 0.36966 | 0.36966 | 0.0 | 0.14 Other | | 0.06855 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12892 ave 12892 max 12892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.20246e+06 ave 1.20246e+06 max 1.20246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1202456 Ave neighs/atom = 300.614 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 252.636391621897, Press = 116.370825030451 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 255.22902 -153.89787 0 -21.967101 112.82536 468880.33 7000 251.82795 -140.00495 0 -9.832232 106.58824 520136.78 Loop time of 240.755 on 1 procs for 1000 steps with 4000 atoms Performance: 0.359 ns/day, 66.876 hours/ns, 4.154 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.18 | 239.18 | 239.18 | 0.0 | 99.35 Neigh | 1.0192 | 1.0192 | 1.0192 | 0.0 | 0.42 Comm | 0.20323 | 0.20323 | 0.20323 | 0.0 | 0.08 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.31209 | 0.31209 | 0.31209 | 0.0 | 0.13 Other | | 0.04026 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12284 ave 12284 max 12284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.06994e+06 ave 1.06994e+06 max 1.06994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1069944 Ave neighs/atom = 267.486 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 252.967424067124, Press = 109.178728975401 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 251.82795 -140.00495 0 -9.832232 106.58824 520136.78 8000 253.11284 -126.88843 0 3.9484669 87.233547 581645.4 Loop time of 215.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 59.991 hours/ns, 4.630 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.63 | 214.63 | 214.63 | 0.0 | 99.38 Neigh | 0.77945 | 0.77945 | 0.77945 | 0.0 | 0.36 Comm | 0.094923 | 0.094923 | 0.094923 | 0.0 | 0.04 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.4095 | 0.4095 | 0.4095 | 0.0 | 0.19 Other | | 0.04948 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11685 ave 11685 max 11685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 953040 ave 953040 max 953040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953040 Ave neighs/atom = 238.26 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 253.022005885145, Press = 106.767828344702 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 253.11284 -126.88843 0 3.9484669 87.233547 581645.4 9000 255.91475 -114.56619 0 17.719045 95.408109 653979.83 Loop time of 198.378 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.105 hours/ns, 5.041 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.98 | 196.98 | 196.98 | 0.0 | 99.29 Neigh | 0.7054 | 0.7054 | 0.7054 | 0.0 | 0.36 Comm | 0.15407 | 0.15407 | 0.15407 | 0.0 | 0.08 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.49579 | 0.49579 | 0.49579 | 0.0 | 0.25 Other | | 0.04544 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11032 ave 11032 max 11032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 844120 ave 844120 max 844120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 844120 Ave neighs/atom = 211.03 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 253.032057400127, Press = 104.926679384788 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 255.91475 -114.56619 0 17.719045 95.408109 653979.83 10000 253.02042 -103.72765 0 27.061473 75.581831 735821.08 Loop time of 175.345 on 1 procs for 1000 steps with 4000 atoms Performance: 0.493 ns/day, 48.707 hours/ns, 5.703 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.77 | 173.77 | 173.77 | 0.0 | 99.10 Neigh | 0.77356 | 0.77356 | 0.77356 | 0.0 | 0.44 Comm | 0.29084 | 0.29084 | 0.29084 | 0.0 | 0.17 Output | 0.013776 | 0.013776 | 0.013776 | 0.0 | 0.01 Modify | 0.40927 | 0.40927 | 0.40927 | 0.0 | 0.23 Other | | 0.08434 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10580 ave 10580 max 10580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 749247 ave 749247 max 749247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 749247 Ave neighs/atom = 187.312 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 253.090296520763, Press = 101.881080872722 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 253.02042 -103.72765 0 27.061473 75.581831 735821.08 11000 250.93218 -91.721316 0 37.98837 87.403348 835500.26 Loop time of 139.359 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.711 hours/ns, 7.176 timesteps/s 34.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.75 | 137.75 | 137.75 | 0.0 | 98.84 Neigh | 0.63263 | 0.63263 | 0.63263 | 0.0 | 0.45 Comm | 0.32159 | 0.32159 | 0.32159 | 0.0 | 0.23 Output | 0.006561 | 0.006561 | 0.006561 | 0.0 | 0.00 Modify | 0.51996 | 0.51996 | 0.51996 | 0.0 | 0.37 Other | | 0.1291 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9987 ave 9987 max 9987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 653614 ave 653614 max 653614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 653614 Ave neighs/atom = 163.404 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 253.073176698159, Press = 100.034871095709 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 250.93218 -91.721316 0 37.98837 87.403348 835500.26 12000 253.3833 -82.296605 0 48.680089 79.989755 949861.22 Loop time of 113.246 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.457 hours/ns, 8.830 timesteps/s 38.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.83 | 111.83 | 111.83 | 0.0 | 98.75 Neigh | 0.4814 | 0.4814 | 0.4814 | 0.0 | 0.43 Comm | 0.25671 | 0.25671 | 0.25671 | 0.0 | 0.23 Output | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.00 Modify | 0.50261 | 0.50261 | 0.50261 | 0.0 | 0.44 Other | | 0.1725 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9448 ave 9448 max 9448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 572196 ave 572196 max 572196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572196 Ave neighs/atom = 143.049 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.980236877063, Press = 97.504351451631 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 253.3833 -82.296605 0 48.680089 79.989755 949861.22 13000 255.52374 -73.823251 0 58.259861 74.981594 1089822.4 Loop time of 96.5764 on 1 procs for 1000 steps with 4000 atoms Performance: 0.895 ns/day, 26.827 hours/ns, 10.354 timesteps/s 41.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.978 | 94.978 | 94.978 | 0.0 | 98.34 Neigh | 0.49994 | 0.49994 | 0.49994 | 0.0 | 0.52 Comm | 0.28663 | 0.28663 | 0.28663 | 0.0 | 0.30 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.60721 | 0.60721 | 0.60721 | 0.0 | 0.63 Other | | 0.205 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8870 ave 8870 max 8870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498128 ave 498128 max 498128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498128 Ave neighs/atom = 124.532 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.995207604781, Press = 95.4531262961191 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 255.52374 -73.823251 0 58.259861 74.981594 1089822.4 14000 252.96665 -65.26884 0 65.492484 69.827087 1254436.7 Loop time of 80.6852 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.413 hours/ns, 12.394 timesteps/s 42.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.195 | 79.195 | 79.195 | 0.0 | 98.15 Neigh | 0.43957 | 0.43957 | 0.43957 | 0.0 | 0.54 Comm | 0.32862 | 0.32862 | 0.32862 | 0.0 | 0.41 Output | 0.0074069 | 0.0074069 | 0.0074069 | 0.0 | 0.01 Modify | 0.60418 | 0.60418 | 0.60418 | 0.0 | 0.75 Other | | 0.1103 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8313 ave 8313 max 8313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 429473 ave 429473 max 429473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429473 Ave neighs/atom = 107.368 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 252.942567928595, Press = 93.1037964640108 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 252.96665 -65.26884 0 65.492484 69.827087 1254436.7 15000 257.90256 -56.769533 0 76.543218 68.106044 1449556.7 Loop time of 74.9998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.833 hours/ns, 13.333 timesteps/s 38.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.975 | 73.975 | 73.975 | 0.0 | 98.63 Neigh | 0.48528 | 0.48528 | 0.48528 | 0.0 | 0.65 Comm | 0.10026 | 0.10026 | 0.10026 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33907 | 0.33907 | 0.33907 | 0.0 | 0.45 Other | | 0.09991 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7796 ave 7796 max 7796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 371037 ave 371037 max 371037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371037 Ave neighs/atom = 92.7592 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 253.032202417683, Press = 90.6211070924268 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.51 | 19.51 | 19.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 257.90256 -56.769533 0 76.543218 68.106044 1449556.7 16000 251.79946 -50.252231 0 79.905758 57.656825 1682501.8 Loop time of 70.3842 on 1 procs for 1000 steps with 4000 atoms Performance: 1.228 ns/day, 19.551 hours/ns, 14.208 timesteps/s 35.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.14 | 69.14 | 69.14 | 0.0 | 98.23 Neigh | 0.51232 | 0.51232 | 0.51232 | 0.0 | 0.73 Comm | 0.20965 | 0.20965 | 0.20965 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.45909 | 0.45909 | 0.45909 | 0.0 | 0.65 Other | | 0.06349 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 317058 ave 317058 max 317058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317058 Ave neighs/atom = 79.2645 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 253.024533974476, Press = 88.0618755152162 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.52 | 19.52 | 19.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 251.79946 -50.252231 0 79.905758 57.656825 1682501.8 17000 253.61231 -45.213307 0 85.881765 53.910251 1960373.7 Loop time of 55.5676 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.435 hours/ns, 17.996 timesteps/s 37.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.602 | 54.602 | 54.602 | 0.0 | 98.26 Neigh | 0.42954 | 0.42954 | 0.42954 | 0.0 | 0.77 Comm | 0.10349 | 0.10349 | 0.10349 | 0.0 | 0.19 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.37092 | 0.37092 | 0.37092 | 0.0 | 0.67 Other | | 0.06195 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6797 ave 6797 max 6797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 273390 ave 273390 max 273390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273390 Ave neighs/atom = 68.3475 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 253.044342106475, Press = 85.4720391186576 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.52 | 19.52 | 19.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 253.61231 -45.213307 0 85.881765 53.910251 1960373.7 18000 253.3924 -38.309649 0 92.671752 47.722961 2288754.9 Loop time of 49.4083 on 1 procs for 1000 steps with 4000 atoms Performance: 1.749 ns/day, 13.725 hours/ns, 20.240 timesteps/s 38.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.278 | 48.278 | 48.278 | 0.0 | 97.71 Neigh | 0.41941 | 0.41941 | 0.41941 | 0.0 | 0.85 Comm | 0.15161 | 0.15161 | 0.15161 | 0.0 | 0.31 Output | 0.0065682 | 0.0065682 | 0.0065682 | 0.0 | 0.01 Modify | 0.42956 | 0.42956 | 0.42956 | 0.0 | 0.87 Other | | 0.1232 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6310 ave 6310 max 6310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 232529 ave 232529 max 232529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232529 Ave neighs/atom = 58.1322 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 252.989202473617, Press = 82.784139520068 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.52 | 19.52 | 19.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 253.3924 -38.309649 0 92.671752 47.722961 2288754.9 19000 253.35309 -33.706523 0 97.254559 40.263288 2675261.2 Loop time of 38.7042 on 1 procs for 1000 steps with 4000 atoms Performance: 2.232 ns/day, 10.751 hours/ns, 25.837 timesteps/s 38.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.807 | 37.807 | 37.807 | 0.0 | 97.68 Neigh | 0.33562 | 0.33562 | 0.33562 | 0.0 | 0.87 Comm | 0.13379 | 0.13379 | 0.13379 | 0.0 | 0.35 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.35041 | 0.35041 | 0.35041 | 0.0 | 0.91 Other | | 0.07742 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 198063 ave 198063 max 198063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198063 Ave neighs/atom = 49.5157 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.011668376836, Press = 80.0238009990583 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.52 | 19.52 | 19.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 253.35309 -33.706523 0 97.254559 40.263288 2675261.2 20000 256.10999 -29.302238 0 103.08392 38.358797 3133170.4 Loop time of 34.1488 on 1 procs for 1000 steps with 4000 atoms Performance: 2.530 ns/day, 9.486 hours/ns, 29.284 timesteps/s 40.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.185 | 33.185 | 33.185 | 0.0 | 97.18 Neigh | 0.47616 | 0.47616 | 0.47616 | 0.0 | 1.39 Comm | 0.13699 | 0.13699 | 0.13699 | 0.0 | 0.40 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.31266 | 0.31266 | 0.31266 | 0.0 | 0.92 Other | | 0.03777 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5550 ave 5550 max 5550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168539 ave 168539 max 168539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168539 Ave neighs/atom = 42.1347 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 253.008272880649, Press = 77.2949409859711 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.52 | 19.52 | 19.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 256.10999 -29.302238 0 103.08392 38.358797 3133170.4 21000 251.65432 -24.966853 0 105.11612 32.162417 3673110.4 Loop time of 30.8275 on 1 procs for 1000 steps with 4000 atoms Performance: 2.803 ns/day, 8.563 hours/ns, 32.439 timesteps/s 38.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.634 | 29.634 | 29.634 | 0.0 | 96.13 Neigh | 0.30851 | 0.30851 | 0.30851 | 0.0 | 1.00 Comm | 0.12527 | 0.12527 | 0.12527 | 0.0 | 0.41 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.61729 | 0.61729 | 0.61729 | 0.0 | 2.00 Other | | 0.142 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5185 ave 5185 max 5185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143624 ave 143624 max 143624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143624 Ave neighs/atom = 35.906 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 252.926965574425, Press = 74.5933268386414 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.53 | 19.53 | 19.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 251.65432 -24.966853 0 105.11612 32.162417 3673110.4 22000 252.15033 -21.708697 0 108.63066 28.211957 4316416.9 Loop time of 22.9044 on 1 procs for 1000 steps with 4000 atoms Performance: 3.772 ns/day, 6.362 hours/ns, 43.660 timesteps/s 46.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.018 | 22.018 | 22.018 | 0.0 | 96.13 Neigh | 0.22438 | 0.22438 | 0.22438 | 0.0 | 0.98 Comm | 0.17895 | 0.17895 | 0.17895 | 0.0 | 0.78 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44283 | 0.44283 | 0.44283 | 0.0 | 1.93 Other | | 0.04011 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4834 ave 4834 max 4834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121377 ave 121377 max 121377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121377 Ave neighs/atom = 30.3442 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 252.941296437623, Press = 71.9751902726382 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.53 | 19.53 | 19.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 252.15033 -21.708697 0 108.63066 28.211957 4316416.9 23000 252.92917 -19.270186 0 111.47177 24.049309 5083560.2 Loop time of 22.7806 on 1 procs for 1000 steps with 4000 atoms Performance: 3.793 ns/day, 6.328 hours/ns, 43.897 timesteps/s 37.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.743 | 21.743 | 21.743 | 0.0 | 95.44 Neigh | 0.41828 | 0.41828 | 0.41828 | 0.0 | 1.84 Comm | 0.10264 | 0.10264 | 0.10264 | 0.0 | 0.45 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.39262 | 0.39262 | 0.39262 | 0.0 | 1.72 Other | | 0.1242 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102476 ave 102476 max 102476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102476 Ave neighs/atom = 25.619 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 252.965272477473, Press = 69.4430542365431 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.53 | 19.53 | 19.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 252.92917 -19.270186 0 111.47177 24.049309 5083560.2 24000 256.66798 -16.320458 0 116.35413 21.261951 5985206.2 Loop time of 22.0552 on 1 procs for 1000 steps with 4000 atoms Performance: 3.917 ns/day, 6.126 hours/ns, 45.341 timesteps/s 35.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.831 | 20.831 | 20.831 | 0.0 | 94.45 Neigh | 0.3612 | 0.3612 | 0.3612 | 0.0 | 1.64 Comm | 0.15098 | 0.15098 | 0.15098 | 0.0 | 0.68 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.59371 | 0.59371 | 0.59371 | 0.0 | 2.69 Other | | 0.1185 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86467 ave 86467 max 86467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86467 Ave neighs/atom = 21.6167 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.958431764203, Press = 66.9813276821885 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.54 | 19.54 | 19.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 256.66798 -16.320458 0 116.35413 21.261951 5985206.2 25000 253.66756 -14.118321 0 117.00531 18.519812 7049282.8 Loop time of 17.8084 on 1 procs for 1000 steps with 4000 atoms Performance: 4.852 ns/day, 4.947 hours/ns, 56.153 timesteps/s 37.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.706 | 16.706 | 16.706 | 0.0 | 93.81 Neigh | 0.34945 | 0.34945 | 0.34945 | 0.0 | 1.96 Comm | 0.096521 | 0.096521 | 0.096521 | 0.0 | 0.54 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.56562 | 0.56562 | 0.56562 | 0.0 | 3.18 Other | | 0.09047 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3990 ave 3990 max 3990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72862 ave 72862 max 72862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72862 Ave neighs/atom = 18.2155 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.92521056611, Press = 64.607920132577 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.54 | 19.54 | 19.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 253.66756 -14.118321 0 117.00531 18.519812 7049282.8 26000 251.17957 -11.938699 0 117.89886 15.224471 8326644.2 Loop time of 13.2328 on 1 procs for 1000 steps with 4000 atoms Performance: 6.529 ns/day, 3.676 hours/ns, 75.570 timesteps/s 41.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.396 | 12.396 | 12.396 | 0.0 | 93.67 Neigh | 0.24479 | 0.24479 | 0.24479 | 0.0 | 1.85 Comm | 0.055456 | 0.055456 | 0.055456 | 0.0 | 0.42 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.44312 | 0.44312 | 0.44312 | 0.0 | 3.35 Other | | 0.09361 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3717 ave 3717 max 3717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61126 ave 61126 max 61126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61126 Ave neighs/atom = 15.2815 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.949584563941, Press = 62.3486584920241 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.55 | 19.55 | 19.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 251.17957 -11.938699 0 117.89886 15.224471 8326644.2 27000 247.46692 -9.9708339 0 117.94762 12.866858 9816303.1 Loop time of 11.901 on 1 procs for 1000 steps with 4000 atoms Performance: 7.260 ns/day, 3.306 hours/ns, 84.027 timesteps/s 38.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.117 | 11.117 | 11.117 | 0.0 | 93.41 Neigh | 0.18215 | 0.18215 | 0.18215 | 0.0 | 1.53 Comm | 0.10099 | 0.10099 | 0.10099 | 0.0 | 0.85 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.4094 | 0.4094 | 0.4094 | 0.0 | 3.44 Other | | 0.09162 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3486 ave 3486 max 3486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51379 ave 51379 max 51379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51379 Ave neighs/atom = 12.8447 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.934640683498, Press = 60.1713312207945 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.55 | 19.55 | 19.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 247.46692 -9.9708339 0 117.94762 12.866858 9816303.1 28000 251.04659 -9.0636745 0 120.70515 11.20312 11588083 Loop time of 10.082 on 1 procs for 1000 steps with 4000 atoms Performance: 8.570 ns/day, 2.801 hours/ns, 99.187 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 | 8.8865 | 8.8865 | 8.8865 | 0.0 | 88.14 Neigh | 0.29277 | 0.29277 | 0.29277 | 0.0 | 2.90 Comm | 0.18905 | 0.18905 | 0.18905 | 0.0 | 1.88 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.67248 | 0.67248 | 0.67248 | 0.0 | 6.67 Other | | 0.04121 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3265 ave 3265 max 3265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43445 ave 43445 max 43445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43445 Ave neighs/atom = 10.8613 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.953469688949, Press = 58.1004778648819 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.56 | 19.56 | 19.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 251.04659 -9.0636745 0 120.70515 11.20312 11588083 29000 253.39629 -7.3310325 0 123.65238 9.8038436 13673273 Loop time of 9.14788 on 1 procs for 1000 steps with 4000 atoms Performance: 9.445 ns/day, 2.541 hours/ns, 109.315 timesteps/s 37.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4394 | 8.4394 | 8.4394 | 0.0 | 92.25 Neigh | 0.18316 | 0.18316 | 0.18316 | 0.0 | 2.00 Comm | 0.052566 | 0.052566 | 0.052566 | 0.0 | 0.57 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.40916 | 0.40916 | 0.40916 | 0.0 | 4.47 Other | | 0.06361 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3042 ave 3042 max 3042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36662 ave 36662 max 36662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36662 Ave neighs/atom = 9.1655 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 252.906310635851, Press = 56.1255770177601 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 253.39629 -7.3310325 0 123.65238 9.8038436 13673273 30000 253.9089 -6.4128294 0 124.83555 8.3775398 16132213 Loop time of 6.42222 on 1 procs for 1000 steps with 4000 atoms Performance: 13.453 ns/day, 1.784 hours/ns, 155.709 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 | 5.7915 | 5.7915 | 5.7915 | 0.0 | 90.18 Neigh | 0.28179 | 0.28179 | 0.28179 | 0.0 | 4.39 Comm | 0.038466 | 0.038466 | 0.038466 | 0.0 | 0.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24304 | 0.24304 | 0.24304 | 0.0 | 3.78 Other | | 0.06736 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2856 ave 2856 max 2856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30976 ave 30976 max 30976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30976 Ave neighs/atom = 7.744 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.903297217632, Press = 54.245442441037 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.58 | 19.58 | 19.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 253.9089 -6.4128294 0 124.83555 8.3775398 16132213 31000 253.48795 -5.3040787 0 125.72671 7.1201617 19043412 Loop time of 6.14832 on 1 procs for 1000 steps with 4000 atoms Performance: 14.053 ns/day, 1.708 hours/ns, 162.646 timesteps/s 42.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3902 | 5.3902 | 5.3902 | 0.0 | 87.67 Neigh | 0.25136 | 0.25136 | 0.25136 | 0.0 | 4.09 Comm | 0.092036 | 0.092036 | 0.092036 | 0.0 | 1.50 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.37013 | 0.37013 | 0.37013 | 0.0 | 6.02 Other | | 0.04457 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2668 ave 2668 max 2668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26039 ave 26039 max 26039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26039 Ave neighs/atom = 6.50975 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 252.90348622387, Press = 52.4609557931655 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.59 | 19.59 | 19.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 253.48795 -5.3040787 0 125.72671 7.1201617 19043412 32000 255.55894 -4.4029071 0 127.6984 6.147125 22475130 Loop time of 4.98279 on 1 procs for 1000 steps with 4000 atoms Performance: 17.340 ns/day, 1.384 hours/ns, 200.691 timesteps/s 44.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3933 | 4.3933 | 4.3933 | 0.0 | 88.17 Neigh | 0.18469 | 0.18469 | 0.18469 | 0.0 | 3.71 Comm | 0.049355 | 0.049355 | 0.049355 | 0.0 | 0.99 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.31208 | 0.31208 | 0.31208 | 0.0 | 6.26 Other | | 0.04338 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2512 ave 2512 max 2512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22073 ave 22073 max 22073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22073 Ave neighs/atom = 5.51825 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 252.905391975542, Press = 50.7662919120596 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.61 | 19.61 | 19.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 255.55894 -4.4029071 0 127.6984 6.147125 22475130 33000 247.78265 -4.14019 0 123.94147 5.0024548 26529978 Loop time of 5.12823 on 1 procs for 1000 steps with 4000 atoms Performance: 16.848 ns/day, 1.425 hours/ns, 194.999 timesteps/s 40.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.353 | 4.353 | 4.353 | 0.0 | 84.88 Neigh | 0.25252 | 0.25252 | 0.25252 | 0.0 | 4.92 Comm | 0.038479 | 0.038479 | 0.038479 | 0.0 | 0.75 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.42329 | 0.42329 | 0.42329 | 0.0 | 8.25 Other | | 0.06087 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2353 ave 2353 max 2353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18548 ave 18548 max 18548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18548 Ave neighs/atom = 4.637 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 252.927209044805, Press = 49.1581655740796 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.62 | 19.62 | 19.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 247.78265 -4.14019 0 123.94147 5.0024548 26529978 34000 245.44956 -3.4321395 0 123.44352 4.2020348 31296126 Loop time of 4.69752 on 1 procs for 1000 steps with 4000 atoms Performance: 18.393 ns/day, 1.305 hours/ns, 212.878 timesteps/s 40.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9766 | 3.9766 | 3.9766 | 0.0 | 84.65 Neigh | 0.17991 | 0.17991 | 0.17991 | 0.0 | 3.83 Comm | 0.077244 | 0.077244 | 0.077244 | 0.0 | 1.64 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.4164 | 0.4164 | 0.4164 | 0.0 | 8.86 Other | | 0.04732 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 3.90825 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 252.874401833305, Press = 47.6314368533816 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.64 | 19.64 | 19.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 245.44956 -3.4321395 0 123.44352 4.2020348 31296126 35000 251.85693 -2.9222708 0 127.26543 3.7217533 36871183 Loop time of 4.20004 on 1 procs for 1000 steps with 4000 atoms Performance: 20.571 ns/day, 1.167 hours/ns, 238.093 timesteps/s 42.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5587 | 3.5587 | 3.5587 | 0.0 | 84.73 Neigh | 0.17582 | 0.17582 | 0.17582 | 0.0 | 4.19 Comm | 0.047018 | 0.047018 | 0.047018 | 0.0 | 1.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32892 | 0.32892 | 0.32892 | 0.0 | 7.83 Other | | 0.08952 | | | 2.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2107 ave 2107 max 2107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13287 ave 13287 max 13287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13287 Ave neighs/atom = 3.32175 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 252.851348327437, Press = 46.1816625675741 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.65 | 19.65 | 19.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 251.85693 -2.9222708 0 127.26543 3.7217533 36871183 36000 252.93857 -2.7200727 0 128.02674 3.1787873 43469370 Loop time of 3.49209 on 1 procs for 1000 steps with 4000 atoms Performance: 24.742 ns/day, 0.970 hours/ns, 286.362 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 | 2.7345 | 2.7345 | 2.7345 | 0.0 | 78.31 Neigh | 0.24324 | 0.24324 | 0.24324 | 0.0 | 6.97 Comm | 0.061828 | 0.061828 | 0.061828 | 0.0 | 1.77 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.35961 | 0.35961 | 0.35961 | 0.0 | 10.30 Other | | 0.09282 | | | 2.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1951 ave 1951 max 1951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11166 ave 11166 max 11166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11166 Ave neighs/atom = 2.7915 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 252.862589742942, Press = 44.8068784047325 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.68 | 19.68 | 19.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 252.93857 -2.7200727 0 128.02674 3.1787873 43469370 37000 254.65244 -2.3749583 0 129.25777 2.7027091 51229565 Loop time of 3.16653 on 1 procs for 1000 steps with 4000 atoms Performance: 27.285 ns/day, 0.880 hours/ns, 315.803 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 | 2.5632 | 2.5632 | 2.5632 | 0.0 | 80.95 Neigh | 0.17079 | 0.17079 | 0.17079 | 0.0 | 5.39 Comm | 0.017917 | 0.017917 | 0.017917 | 0.0 | 0.57 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.37741 | 0.37741 | 0.37741 | 0.0 | 11.92 Other | | 0.03723 | | | 1.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9420 ave 9420 max 9420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9420 Ave neighs/atom = 2.355 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 252.854007671063, Press = 43.5017372634877 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.7 | 19.7 | 19.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 254.65244 -2.3749583 0 129.25777 2.7027091 51229565 38000 256.25021 -1.9149691 0 130.54366 2.3148138 60368207 Loop time of 2.83608 on 1 procs for 1000 steps with 4000 atoms Performance: 30.465 ns/day, 0.788 hours/ns, 352.599 timesteps/s 40.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.189 | 2.189 | 2.189 | 0.0 | 77.18 Neigh | 0.22159 | 0.22159 | 0.22159 | 0.0 | 7.81 Comm | 0.080535 | 0.080535 | 0.080535 | 0.0 | 2.84 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30706 | 0.30706 | 0.30706 | 0.0 | 10.83 Other | | 0.03789 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1705 ave 1705 max 1705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7894 ave 7894 max 7894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7894 Ave neighs/atom = 1.9735 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 252.867233296948, Press = 42.2624732540466 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.73 | 19.73 | 19.73 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 256.25021 -1.9149691 0 130.54366 2.3148138 60368207 39000 248.54269 -1.5828988 0 126.89163 1.9107923 71101392 Loop time of 2.43738 on 1 procs for 1000 steps with 4000 atoms Performance: 35.448 ns/day, 0.677 hours/ns, 410.277 timesteps/s 41.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9349 | 1.9349 | 1.9349 | 0.0 | 79.38 Neigh | 0.14706 | 0.14706 | 0.14706 | 0.0 | 6.03 Comm | 0.014588 | 0.014588 | 0.014588 | 0.0 | 0.60 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.30012 | 0.30012 | 0.30012 | 0.0 | 12.31 Other | | 0.04069 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1601 ave 1601 max 1601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6699 ave 6699 max 6699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6699 Ave neighs/atom = 1.67475 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 252.877403898814, Press = 41.084868193987 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.77 | 19.77 | 19.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 248.54269 -1.5828988 0 126.89163 1.9107923 71101392 40000 253.5967 -1.3344059 0 129.7526 1.6474905 83715051 Loop time of 1.97931 on 1 procs for 1000 steps with 4000 atoms Performance: 43.652 ns/day, 0.550 hours/ns, 505.228 timesteps/s 47.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4951 | 1.4951 | 1.4951 | 0.0 | 75.54 Neigh | 0.1481 | 0.1481 | 0.1481 | 0.0 | 7.48 Comm | 0.011989 | 0.011989 | 0.011989 | 0.0 | 0.61 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.30557 | 0.30557 | 0.30557 | 0.0 | 15.44 Other | | 0.01849 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1525 ave 1525 max 1525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5673 ave 5673 max 5673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5673 Ave neighs/atom = 1.41825 Neighbor list builds = 41 Dangerous builds = 0 flag: Temp = 252.896479014048, Press = 39.965476303998 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.81 | 19.81 | 19.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 253.5967 -1.3344059 0 129.7526 1.6474905 83715051 41000 257.35916 -1.1156746 0 131.91619 1.4228815 98545172 Loop time of 2.00562 on 1 procs for 1000 steps with 4000 atoms Performance: 43.079 ns/day, 0.557 hours/ns, 498.598 timesteps/s 42.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3557 | 1.3557 | 1.3557 | 0.0 | 67.59 Neigh | 0.22356 | 0.22356 | 0.22356 | 0.0 | 11.15 Comm | 0.051675 | 0.051675 | 0.051675 | 0.0 | 2.58 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.35535 | 0.35535 | 0.35535 | 0.0 | 17.72 Other | | 0.01931 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1419 ave 1419 max 1419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4796 Ave neighs/atom = 1.199 Neighbor list builds = 43 Dangerous builds = 0 flag: Temp = 252.90522131522, Press = 38.9007026907493 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.85 | 19.85 | 19.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 257.35916 -1.1156746 0 131.91619 1.4228815 98545172 42000 250.61553 -1.029307 0 128.5167 1.1835809 1.1589691e+08 Loop time of 1.9551 on 1 procs for 1000 steps with 4000 atoms Performance: 44.192 ns/day, 0.543 hours/ns, 511.482 timesteps/s 41.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4809 | 1.4809 | 1.4809 | 0.0 | 75.75 Neigh | 0.085295 | 0.085295 | 0.085295 | 0.0 | 4.36 Comm | 0.08453 | 0.08453 | 0.08453 | 0.0 | 4.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.26639 | 0.26639 | 0.26639 | 0.0 | 13.63 Other | | 0.03794 | | | 1.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1344 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4033 ave 4033 max 4033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4033 Ave neighs/atom = 1.00825 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 252.879093762406, Press = 37.8869802372234 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.9 | 19.9 | 19.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 250.61553 -1.029307 0 128.5167 1.1835809 1.1589691e+08 43000 253.57393 -0.86703425 0 130.2082 1.0223746 1.3631124e+08 Loop time of 1.77069 on 1 procs for 1000 steps with 4000 atoms Performance: 48.795 ns/day, 0.492 hours/ns, 564.752 timesteps/s 39.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1805 | 1.1805 | 1.1805 | 0.0 | 66.67 Neigh | 0.13962 | 0.13962 | 0.13962 | 0.0 | 7.89 Comm | 0.0099127 | 0.0099127 | 0.0099127 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36861 | 0.36861 | 0.36861 | 0.0 | 20.82 Other | | 0.07198 | | | 4.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1272 ave 1272 max 1272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3434 ave 3434 max 3434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3434 Ave neighs/atom = 0.8585 Neighbor list builds = 47 Dangerous builds = 0 flag: Temp = 252.869287395105, Press = 36.9215580116951 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.98 | 19.98 | 19.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 253.57393 -0.86703425 0 130.2082 1.0223746 1.3631124e+08 44000 254.4626 -0.58302028 0 130.95158 0.87232865 1.6031001e+08 Loop time of 0.744786 on 1 procs for 1000 steps with 4000 atoms Performance: 116.006 ns/day, 0.207 hours/ns, 1342.668 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 | 0.51562 | 0.51562 | 0.51562 | 0.0 | 69.23 Neigh | 0.076154 | 0.076154 | 0.076154 | 0.0 | 10.23 Comm | 0.0089111 | 0.0089111 | 0.0089111 | 0.0 | 1.20 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.12978 | 0.12978 | 0.12978 | 0.0 | 17.42 Other | | 0.01429 | | | 1.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2852 ave 2852 max 2852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2852 Ave neighs/atom = 0.713 Neighbor list builds = 50 Dangerous builds = 0 flag: Temp = 252.87391202122, Press = 36.0013631137112 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.04 | 20.04 | 20.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 254.4626 -0.58302028 0 130.95158 0.87232865 1.6031001e+08 45000 256.99992 -0.51178798 0 132.33438 0.75318999 1.8847047e+08 Loop time of 1.42913 on 1 procs for 1000 steps with 4000 atoms Performance: 60.456 ns/day, 0.397 hours/ns, 699.727 timesteps/s 40.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0378 | 1.0378 | 1.0378 | 0.0 | 72.61 Neigh | 0.12546 | 0.12546 | 0.12546 | 0.0 | 8.78 Comm | 0.0089028 | 0.0089028 | 0.0089028 | 0.0 | 0.62 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.20759 | 0.20759 | 0.20759 | 0.0 | 14.53 Other | | 0.04938 | | | 3.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1141 ave 1141 max 1141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2451 ave 2451 max 2451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2451 Ave neighs/atom = 0.61275 Neighbor list builds = 52 Dangerous builds = 0 flag: Temp = 252.891938242457, Press = 35.1235742167736 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.14 | 20.14 | 20.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 256.99992 -0.51178798 0 132.33438 0.75318999 1.8847047e+08 46000 254.56707 -0.44955757 0 131.13904 0.63527518 2.2146878e+08 Loop time of 1.15594 on 1 procs for 1000 steps with 4000 atoms Performance: 74.744 ns/day, 0.321 hours/ns, 865.094 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 | 0.7263 | 0.7263 | 0.7263 | 0.0 | 62.83 Neigh | 0.10231 | 0.10231 | 0.10231 | 0.0 | 8.85 Comm | 0.0077329 | 0.0077329 | 0.0077329 | 0.0 | 0.67 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.3082 | 0.3082 | 0.3082 | 0.0 | 26.66 Other | | 0.01135 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2101 ave 2101 max 2101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2101 Ave neighs/atom = 0.52525 Neighbor list builds = 54 Dangerous builds = 0 flag: Temp = 252.872645704525, Press = 34.285558799166 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.21 | 20.21 | 20.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 254.56707 -0.44955757 0 131.13904 0.63527518 2.2146878e+08 47000 247.85549 -0.42941634 0 127.68989 0.52473596 2.6018347e+08 Loop time of 0.977327 on 1 procs for 1000 steps with 4000 atoms Performance: 88.404 ns/day, 0.271 hours/ns, 1023.199 timesteps/s 53.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60048 | 0.60048 | 0.60048 | 0.0 | 61.44 Neigh | 0.15689 | 0.15689 | 0.15689 | 0.0 | 16.05 Comm | 0.028435 | 0.028435 | 0.028435 | 0.0 | 2.91 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.13433 | 0.13433 | 0.13433 | 0.0 | 13.74 Other | | 0.05715 | | | 5.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1018 ave 1018 max 1018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1777 ave 1777 max 1777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1777 Ave neighs/atom = 0.44425 Neighbor list builds = 57 Dangerous builds = 0 flag: Temp = 252.864220517881, Press = 33.4849589992736 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.33 | 20.33 | 20.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 247.85549 -0.42941634 0 127.68989 0.52473596 2.6018347e+08 48000 252.52261 -0.37252786 0 130.15927 0.45629933 3.0530436e+08 Loop time of 1.29835 on 1 procs for 1000 steps with 4000 atoms Performance: 66.546 ns/day, 0.361 hours/ns, 770.207 timesteps/s 39.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82628 | 0.82628 | 0.82628 | 0.0 | 63.64 Neigh | 0.16901 | 0.16901 | 0.16901 | 0.0 | 13.02 Comm | 0.025459 | 0.025459 | 0.025459 | 0.0 | 1.96 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.26329 | 0.26329 | 0.26329 | 0.0 | 20.28 Other | | 0.01429 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 958 ave 958 max 958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1496 ave 1496 max 1496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1496 Ave neighs/atom = 0.374 Neighbor list builds = 58 Dangerous builds = 0 flag: Temp = 252.834528190752, Press = 32.7194574899216 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 252.52261 -0.37252786 0 130.15927 0.45629933 3.0530436e+08 49000 253.40824 -0.28956341 0 130.70002 0.39070993 3.5840799e+08 Loop time of 1.32435 on 1 procs for 1000 steps with 4000 atoms Performance: 65.240 ns/day, 0.368 hours/ns, 755.089 timesteps/s 40.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75078 | 0.75078 | 0.75078 | 0.0 | 56.69 Neigh | 0.23007 | 0.23007 | 0.23007 | 0.0 | 17.37 Comm | 0.0086296 | 0.0086296 | 0.0086296 | 0.0 | 0.65 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32134 | 0.32134 | 0.32134 | 0.0 | 24.26 Other | | 0.0135 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1282 ave 1282 max 1282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1282 Ave neighs/atom = 0.3205 Neighbor list builds = 62 Dangerous builds = 0 flag: Temp = 252.834626557509, Press = 31.9870728357102 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.6 | 20.6 | 20.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 253.40824 -0.28956341 0 130.70002 0.39070993 3.5840799e+08 50000 253.98297 -0.26670521 0 131.01997 0.33276412 4.2069788e+08 Loop time of 0.590785 on 1 procs for 1000 steps with 4000 atoms Performance: 146.246 ns/day, 0.164 hours/ns, 1692.663 timesteps/s 81.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32818 | 0.32818 | 0.32818 | 0.0 | 55.55 Neigh | 0.11672 | 0.11672 | 0.11672 | 0.0 | 19.76 Comm | 0.0076926 | 0.0076926 | 0.0076926 | 0.0 | 1.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.12732 | 0.12732 | 0.12732 | 0.0 | 21.55 Other | | 0.01084 | | | 1.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 845 ave 845 max 845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1066 ave 1066 max 1066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1066 Ave neighs/atom = 0.2665 Neighbor list builds = 65 Dangerous builds = 0 flag: Temp = 252.848133215136, Press = 31.2858050436283 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 253.98297 -0.26670521 0 131.01997 0.33276412 4.2069788e+08 51000 258.41037 -0.25268119 0 133.32256 0.28818347 4.9362988e+08 Loop time of 0.911403 on 1 procs for 1000 steps with 4000 atoms Performance: 94.799 ns/day, 0.253 hours/ns, 1097.210 timesteps/s 56.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4376 | 0.4376 | 0.4376 | 0.0 | 48.01 Neigh | 0.25481 | 0.25481 | 0.25481 | 0.0 | 27.96 Comm | 0.021144 | 0.021144 | 0.021144 | 0.0 | 2.32 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.18473 | 0.18473 | 0.18473 | 0.0 | 20.27 Other | | 0.01309 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 801 ave 801 max 801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 918 ave 918 max 918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918 Ave neighs/atom = 0.2295 Neighbor list builds = 68 Dangerous builds = 0 flag: Temp = 252.860364504723, Press = 30.6138067103414 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.99 | 20.99 | 20.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 258.41037 -0.25268119 0 133.32256 0.28818347 4.9362988e+08 52000 250.66046 -0.21791604 0 129.35131 0.238505 5.7892229e+08 Loop time of 1.14062 on 1 procs for 1000 steps with 4000 atoms Performance: 75.748 ns/day, 0.317 hours/ns, 876.719 timesteps/s 45.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48073 | 0.48073 | 0.48073 | 0.0 | 42.15 Neigh | 0.32776 | 0.32776 | 0.32776 | 0.0 | 28.74 Comm | 0.0085688 | 0.0085688 | 0.0085688 | 0.0 | 0.75 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.29693 | 0.29693 | 0.29693 | 0.0 | 26.03 Other | | 0.02661 | | | 2.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783 ave 783 max 783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783 Ave neighs/atom = 0.19575 Neighbor list builds = 71 Dangerous builds = 0 flag: Temp = 252.853549581091, Press = 29.9693689044554 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.24 | 21.24 | 21.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 250.66046 -0.21791604 0 129.35131 0.238505 5.7892229e+08 53000 252.57102 -0.2110802 0 130.34574 0.20502105 6.7875699e+08 Loop time of 1.11914 on 1 procs for 1000 steps with 4000 atoms Performance: 77.202 ns/day, 0.311 hours/ns, 893.542 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 | 0.57522 | 0.57522 | 0.57522 | 0.0 | 51.40 Neigh | 0.30683 | 0.30683 | 0.30683 | 0.0 | 27.42 Comm | 0.0079248 | 0.0079248 | 0.0079248 | 0.0 | 0.71 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.21882 | 0.21882 | 0.21882 | 0.0 | 19.55 Other | | 0.01029 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 719 ave 719 max 719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676 Ave neighs/atom = 0.169 Neighbor list builds = 76 Dangerous builds = 0 flag: Temp = 252.86040151006, Press = 29.3509357117436 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.53 | 21.53 | 21.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 252.57102 -0.2110802 0 130.34574 0.20502105 6.7875699e+08 54000 255.22516 -0.23982205 0 131.68895 0.17687692 7.9563385e+08 Loop time of 1.15225 on 1 procs for 1000 steps with 4000 atoms Performance: 74.984 ns/day, 0.320 hours/ns, 867.865 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 | 0.50151 | 0.50151 | 0.50151 | 0.0 | 43.52 Neigh | 0.38228 | 0.38228 | 0.38228 | 0.0 | 33.18 Comm | 0.0078957 | 0.0078957 | 0.0078957 | 0.0 | 0.69 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.24882 | 0.24882 | 0.24882 | 0.0 | 21.59 Other | | 0.01167 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 683 ave 683 max 683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 602 ave 602 max 602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602 Ave neighs/atom = 0.1505 Neighbor list builds = 77 Dangerous builds = 0 flag: Temp = 252.863311848638, Press = 28.7570299546496 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.84 | 21.84 | 21.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 255.22516 -0.23982205 0 131.68895 0.17687692 7.9563385e+08 55000 254.2539 -0.17739319 0 131.24932 0.1502736 9.324499e+08 Loop time of 1.10109 on 1 procs for 1000 steps with 4000 atoms Performance: 78.468 ns/day, 0.306 hours/ns, 908.194 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 | 0.46343 | 0.46343 | 0.46343 | 0.0 | 42.09 Neigh | 0.32685 | 0.32685 | 0.32685 | 0.0 | 29.68 Comm | 0.0077684 | 0.0077684 | 0.0077684 | 0.0 | 0.71 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27239 | 0.27239 | 0.27239 | 0.0 | 24.74 Other | | 0.03062 | | | 2.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516 Ave neighs/atom = 0.129 Neighbor list builds = 83 Dangerous builds = 0 flag: Temp = 252.863091957609, Press = 28.1862766573205 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.19 | 22.19 | 22.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 254.2539 -0.17739319 0 131.24932 0.1502736 9.324499e+08 56000 250.66303 -0.12743811 0 129.44312 0.12646764 1.0925551e+09 Loop time of 1.26178 on 1 procs for 1000 steps with 4000 atoms Performance: 68.475 ns/day, 0.350 hours/ns, 792.534 timesteps/s 42.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54504 | 0.54504 | 0.54504 | 0.0 | 43.20 Neigh | 0.40178 | 0.40178 | 0.40178 | 0.0 | 31.84 Comm | 0.023537 | 0.023537 | 0.023537 | 0.0 | 1.87 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.26654 | 0.26654 | 0.26654 | 0.0 | 21.12 Other | | 0.02486 | | | 1.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 606 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 440 ave 440 max 440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440 Ave neighs/atom = 0.11 Neighbor list builds = 85 Dangerous builds = 0 flag: Temp = 252.875170443425, Press = 27.637398051279 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.67 | 22.67 | 22.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 250.66303 -0.12743811 0 129.44312 0.12646764 1.0925551e+09 57000 251.03063 -0.15306319 0 129.60751 0.10816504 1.2797863e+09 Loop time of 1.34327 on 1 procs for 1000 steps with 4000 atoms Performance: 64.321 ns/day, 0.373 hours/ns, 744.453 timesteps/s 42.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41552 | 0.41552 | 0.41552 | 0.0 | 30.93 Neigh | 0.61905 | 0.61905 | 0.61905 | 0.0 | 46.09 Comm | 0.023417 | 0.023417 | 0.023417 | 0.0 | 1.74 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.24619 | 0.24619 | 0.24619 | 0.0 | 18.33 Other | | 0.03905 | | | 2.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 564 ave 564 max 564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 374 ave 374 max 374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374 Ave neighs/atom = 0.0935 Neighbor list builds = 90 Dangerous builds = 0 flag: Temp = 252.884721381459, Press = 27.1092009929927 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 23.2 | 23.2 | 23.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 251.03063 -0.15306319 0 129.60751 0.10816504 1.2797863e+09 58000 258.74128 -0.10995358 0 133.63634 0.095211584 1.4985707e+09 Loop time of 1.79862 on 1 procs for 1000 steps with 4000 atoms Performance: 48.037 ns/day, 0.500 hours/ns, 555.982 timesteps/s 36.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39638 | 0.39638 | 0.39638 | 0.0 | 22.04 Neigh | 0.80208 | 0.80208 | 0.80208 | 0.0 | 44.59 Comm | 0.029198 | 0.029198 | 0.029198 | 0.0 | 1.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.55959 | 0.55959 | 0.55959 | 0.0 | 31.11 Other | | 0.01134 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 535 ave 535 max 535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321 ave 321 max 321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321 Ave neighs/atom = 0.08025 Neighbor list builds = 95 Dangerous builds = 52 flag: Temp = 252.897722816574, Press = 26.600573535463 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 23.79 | 23.79 | 23.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 258.74128 -0.10995358 0 133.63634 0.095211584 1.4985707e+09 59000 243.83585 -0.089232216 0 125.95228 0.076893332 1.7533138e+09 Loop time of 1.63892 on 1 procs for 1000 steps with 4000 atoms Performance: 52.718 ns/day, 0.455 hours/ns, 610.159 timesteps/s 39.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50603 | 0.50603 | 0.50603 | 0.0 | 30.88 Neigh | 0.76638 | 0.76638 | 0.76638 | 0.0 | 46.76 Comm | 0.010103 | 0.010103 | 0.010103 | 0.0 | 0.62 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.34785 | 0.34785 | 0.34785 | 0.0 | 21.22 Other | | 0.008534 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 513 ave 513 max 513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 271 ave 271 max 271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271 Ave neighs/atom = 0.06775 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.873106441367, Press = 26.1104649739918 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.44 | 24.44 | 24.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 243.83585 -0.089232216 0 125.95228 0.076893332 1.7533138e+09 60000 250.16695 -0.080955921 0 129.23317 0.067305614 2.0504612e+09 Loop time of 2.10958 on 1 procs for 1000 steps with 4000 atoms Performance: 40.956 ns/day, 0.586 hours/ns, 474.029 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58012 | 0.58012 | 0.58012 | 0.0 | 27.50 Neigh | 1.1708 | 1.1708 | 1.1708 | 0.0 | 55.50 Comm | 0.047626 | 0.047626 | 0.047626 | 0.0 | 2.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30217 | 0.30217 | 0.30217 | 0.0 | 14.32 Other | | 0.00887 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 480 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231 ave 231 max 231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231 Ave neighs/atom = 0.05775 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.84946014568, Press = 25.6379201274652 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.3 | 25.3 | 25.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 250.16695 -0.080955921 0 129.23317 0.067305614 2.0504612e+09 61000 253.20023 -0.087000579 0 130.79506 0.05821976 2.3987065e+09 Loop time of 1.96263 on 1 procs for 1000 steps with 4000 atoms Performance: 44.023 ns/day, 0.545 hours/ns, 509.521 timesteps/s 37.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39375 | 0.39375 | 0.39375 | 0.0 | 20.06 Neigh | 1.1383 | 1.1383 | 1.1383 | 0.0 | 58.00 Comm | 0.011824 | 0.011824 | 0.011824 | 0.0 | 0.60 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.32055 | 0.32055 | 0.32055 | 0.0 | 16.33 Other | | 0.09818 | | | 5.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 453 ave 453 max 453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210 Ave neighs/atom = 0.0525 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.849135077938, Press = 25.1820383876952 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.09 | 26.09 | 26.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 253.20023 -0.087000579 0 130.79506 0.05821976 2.3987065e+09 62000 253.13049 -0.062477146 0 130.78354 0.04986854 2.8059024e+09 Loop time of 1.81084 on 1 procs for 1000 steps with 4000 atoms Performance: 47.713 ns/day, 0.503 hours/ns, 552.229 timesteps/s 37.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40652 | 0.40652 | 0.40652 | 0.0 | 22.45 Neigh | 1.0122 | 1.0122 | 1.0122 | 0.0 | 55.90 Comm | 0.048824 | 0.048824 | 0.048824 | 0.0 | 2.70 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.33449 | 0.33449 | 0.33449 | 0.0 | 18.47 Other | | 0.00881 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 434 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170 ave 170 max 170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170 Ave neighs/atom = 0.0425 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.854344161803, Press = 24.7419652384471 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 27.69 | 27.69 | 27.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 253.13049 -0.062477146 0 130.78354 0.04986854 2.8059024e+09 63000 254.67475 -0.052169568 0 131.59209 0.042858315 3.2798767e+09 Loop time of 1.73699 on 1 procs for 1000 steps with 4000 atoms Performance: 49.741 ns/day, 0.482 hours/ns, 575.707 timesteps/s 40.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40412 | 0.40412 | 0.40412 | 0.0 | 23.27 Neigh | 0.95943 | 0.95943 | 0.95943 | 0.0 | 55.24 Comm | 0.010785 | 0.010785 | 0.010785 | 0.0 | 0.62 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.33471 | 0.33471 | 0.33471 | 0.0 | 19.27 Other | | 0.02792 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148 ave 148 max 148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148 Ave neighs/atom = 0.037 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.8366471097, Press = 24.3169033061159 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 28.89 | 28.89 | 28.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 254.67475 -0.052169568 0 131.59209 0.042858315 3.2798767e+09 64000 256.51088 -0.043285362 0 132.55009 0.036909227 3.8343463e+09 Loop time of 2.71454 on 1 procs for 1000 steps with 4000 atoms Performance: 31.829 ns/day, 0.754 hours/ns, 368.386 timesteps/s 35.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60857 | 0.60857 | 0.60857 | 0.0 | 22.42 Neigh | 1.6221 | 1.6221 | 1.6221 | 0.0 | 59.76 Comm | 0.010118 | 0.010118 | 0.010118 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.44084 | 0.44084 | 0.44084 | 0.0 | 16.24 Other | | 0.03291 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 375 ave 375 max 375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126 ave 126 max 126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126 Ave neighs/atom = 0.0315 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.837289223794, Press = 23.9061159925947 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 29.97 | 29.97 | 29.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 256.51088 -0.043285362 0 132.55009 0.036909227 3.8343463e+09 65000 246.43237 -0.069487477 0 127.31419 0.030344259 4.4812053e+09 Loop time of 2.29698 on 1 procs for 1000 steps with 4000 atoms Performance: 37.615 ns/day, 0.638 hours/ns, 435.354 timesteps/s 42.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39134 | 0.39134 | 0.39134 | 0.0 | 17.04 Neigh | 1.5691 | 1.5691 | 1.5691 | 0.0 | 68.31 Comm | 0.014887 | 0.014887 | 0.014887 | 0.0 | 0.65 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.26861 | 0.26861 | 0.26861 | 0.0 | 11.69 Other | | 0.05304 | | | 2.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 362 ave 362 max 362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100 Ave neighs/atom = 0.025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.831019847171, Press = 23.5089033447201 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 32.12 | 32.12 | 32.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 246.43237 -0.069487477 0 127.31419 0.030344259 4.4812053e+09 66000 253.00227 -0.06328439 0 130.71645 0.026665138 5.2341791e+09 Loop time of 2.52289 on 1 procs for 1000 steps with 4000 atoms Performance: 34.246 ns/day, 0.701 hours/ns, 396.371 timesteps/s 45.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41066 | 0.41066 | 0.41066 | 0.0 | 16.28 Neigh | 1.7764 | 1.7764 | 1.7764 | 0.0 | 70.41 Comm | 0.037007 | 0.037007 | 0.037007 | 0.0 | 1.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27663 | 0.27663 | 0.27663 | 0.0 | 10.96 Other | | 0.02215 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 338 ave 338 max 338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99 Ave neighs/atom = 0.02475 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.819907065604, Press = 23.124613046098 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 33.71 | 33.71 | 33.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 253.00227 -0.06328439 0 130.71645 0.026665138 5.2341791e+09 67000 253.5312 -0.052206787 0 131.00094 0.022873259 6.1154216e+09 Loop time of 2.38064 on 1 procs for 1000 steps with 4000 atoms Performance: 36.293 ns/day, 0.661 hours/ns, 420.056 timesteps/s 49.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42849 | 0.42849 | 0.42849 | 0.0 | 18.00 Neigh | 1.553 | 1.553 | 1.553 | 0.0 | 65.24 Comm | 0.047678 | 0.047678 | 0.047678 | 0.0 | 2.00 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34203 | 0.34203 | 0.34203 | 0.0 | 14.37 Other | | 0.009391 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82 ave 82 max 82 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82 Ave neighs/atom = 0.0205 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.823823640872, Press = 22.752633651359 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 35.72 | 35.72 | 35.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 253.5312 -0.052206787 0 131.00094 0.022873259 6.1154216e+09 68000 256.89218 -0.048630668 0 132.74185 0.019865189 7.1457747e+09 Loop time of 3.03446 on 1 procs for 1000 steps with 4000 atoms Performance: 28.473 ns/day, 0.843 hours/ns, 329.548 timesteps/s 37.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43537 | 0.43537 | 0.43537 | 0.0 | 14.35 Neigh | 2.206 | 2.206 | 2.206 | 0.0 | 72.70 Comm | 0.027368 | 0.027368 | 0.027368 | 0.0 | 0.90 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35719 | 0.35719 | 0.35719 | 0.0 | 11.77 Other | | 0.008499 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71 ave 71 max 71 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71 Ave neighs/atom = 0.01775 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.840728680495, Press = 22.3923893494126 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 38.58 | 38.58 | 38.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 256.89218 -0.048630668 0 132.74185 0.019865189 7.1457747e+09 69000 257.74487 -0.045206018 0 133.18604 0.017048297 8.344024e+09 Loop time of 3.30698 on 1 procs for 1000 steps with 4000 atoms Performance: 26.127 ns/day, 0.919 hours/ns, 302.391 timesteps/s 39.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31045 | 0.31045 | 0.31045 | 0.0 | 9.39 Neigh | 2.5805 | 2.5805 | 2.5805 | 0.0 | 78.03 Comm | 0.032362 | 0.032362 | 0.032362 | 0.0 | 0.98 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.36199 | 0.36199 | 0.36199 | 0.0 | 10.95 Other | | 0.02163 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 303 ave 303 max 303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63 Ave neighs/atom = 0.01575 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.840295384534, Press = 22.0433361360258 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 42.5 | 42.5 | 42.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 257.74487 -0.045206018 0 133.18604 0.017048297 8.344024e+09 70000 250.08031 -0.042287963 0 129.22706 0.014180336 9.7445526e+09 Loop time of 2.78109 on 1 procs for 1000 steps with 4000 atoms Performance: 31.067 ns/day, 0.773 hours/ns, 359.571 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 | 0.32169 | 0.32169 | 0.32169 | 0.0 | 11.57 Neigh | 2.125 | 2.125 | 2.125 | 0.0 | 76.41 Comm | 0.055634 | 0.055634 | 0.055634 | 0.0 | 2.00 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.23815 | 0.23815 | 0.23815 | 0.0 | 8.56 Other | | 0.0406 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 284 ave 284 max 284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57 ave 57 max 57 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57 Ave neighs/atom = 0.01425 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.849023792654, Press = 21.7049672225586 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 45.26 | 45.26 | 45.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 250.08031 -0.042287963 0 129.22706 0.014180336 9.7445526e+09 71000 249.8998 -0.024607859 0 129.15143 0.012120634 1.1378217e+10 Loop time of 3.79861 on 1 procs for 1000 steps with 4000 atoms Performance: 22.745 ns/day, 1.055 hours/ns, 263.254 timesteps/s 39.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36624 | 0.36624 | 0.36624 | 0.0 | 9.64 Neigh | 3.0436 | 3.0436 | 3.0436 | 0.0 | 80.12 Comm | 0.051637 | 0.051637 | 0.051637 | 0.0 | 1.36 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.32807 | 0.32807 | 0.32807 | 0.0 | 8.64 Other | | 0.009058 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 271 ave 271 max 271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46 ave 46 max 46 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46 Ave neighs/atom = 0.0115 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.860551558017, Press = 21.3768029174911 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 49.56 | 49.56 | 49.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 249.8998 -0.024607859 0 129.15143 0.012120634 1.1378217e+10 72000 245.80616 -0.01800317 0 127.04198 0.010222155 1.3271726e+10 Loop time of 4.43687 on 1 procs for 1000 steps with 4000 atoms Performance: 19.473 ns/day, 1.232 hours/ns, 225.384 timesteps/s 39.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52897 | 0.52897 | 0.52897 | 0.0 | 11.92 Neigh | 3.5209 | 3.5209 | 3.5209 | 0.0 | 79.36 Comm | 0.06491 | 0.06491 | 0.06491 | 0.0 | 1.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31204 | 0.31204 | 0.31204 | 0.0 | 7.03 Other | | 0.009992 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 258 ave 258 max 258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44 ave 44 max 44 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44 Ave neighs/atom = 0.011 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.838525193729, Press = 21.058389996741 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 54.33 | 54.33 | 54.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 245.80616 -0.01800317 0 127.04198 0.010222155 1.3271726e+10 73000 248.01577 -0.030502031 0 128.17165 0.0088447069 1.5479611e+10 Loop time of 3.8772 on 1 procs for 1000 steps with 4000 atoms Performance: 22.284 ns/day, 1.077 hours/ns, 257.918 timesteps/s 44.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41376 | 0.41376 | 0.41376 | 0.0 | 10.67 Neigh | 3.0444 | 3.0444 | 3.0444 | 0.0 | 78.52 Comm | 0.10987 | 0.10987 | 0.10987 | 0.0 | 2.83 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.25158 | 0.25158 | 0.25158 | 0.0 | 6.49 Other | | 0.05759 | | | 1.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 247 ave 247 max 247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35 ave 35 max 35 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35 Ave neighs/atom = 0.00875 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.825988324185, Press = 20.7493051035607 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 59.57 | 59.57 | 59.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 248.01577 -0.030502031 0 128.17165 0.0088447069 1.5479611e+10 74000 253.15033 -0.036562265 0 130.81971 0.0077368375 1.8055694e+10 Loop time of 4.3613 on 1 procs for 1000 steps with 4000 atoms Performance: 19.811 ns/day, 1.211 hours/ns, 229.289 timesteps/s 38.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38763 | 0.38763 | 0.38763 | 0.0 | 8.89 Neigh | 3.6027 | 3.6027 | 3.6027 | 0.0 | 82.61 Comm | 0.082399 | 0.082399 | 0.082399 | 0.0 | 1.89 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27983 | 0.27983 | 0.27983 | 0.0 | 6.42 Other | | 0.008719 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 229 ave 229 max 229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31 ave 31 max 31 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31 Ave neighs/atom = 0.00775 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.82378863954, Press = 20.4491465486975 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 66.52 | 66.52 | 66.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 253.15033 -0.036562265 0 130.81971 0.0077368375 1.8055694e+10 75000 255.41543 -0.024538531 0 132.00259 0.0066923561 2.1061842e+10 Loop time of 4.45388 on 1 procs for 1000 steps with 4000 atoms Performance: 19.399 ns/day, 1.237 hours/ns, 224.523 timesteps/s 39.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43438 | 0.43438 | 0.43438 | 0.0 | 9.75 Neigh | 3.6293 | 3.6293 | 3.6293 | 0.0 | 81.49 Comm | 0.11001 | 0.11001 | 0.11001 | 0.0 | 2.47 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.27207 | 0.27207 | 0.27207 | 0.0 | 6.11 Other | | 0.008071 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 221 ave 221 max 221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19 ave 19 max 19 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19 Ave neighs/atom = 0.00475 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.826127907058, Press = 20.1575348455346 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 74.24 | 74.24 | 74.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 255.41543 -0.024538531 0 132.00259 0.0066923561 2.1061842e+10 76000 253.80592 -0.011084385 0 131.18407 0.0057019588 2.4570192e+10 Loop time of 5.34835 on 1 procs for 1000 steps with 4000 atoms Performance: 16.155 ns/day, 1.486 hours/ns, 186.974 timesteps/s 40.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37411 | 0.37411 | 0.37411 | 0.0 | 6.99 Neigh | 4.6235 | 4.6235 | 4.6235 | 0.0 | 86.45 Comm | 0.11175 | 0.11175 | 0.11175 | 0.0 | 2.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21958 | 0.21958 | 0.21958 | 0.0 | 4.11 Other | | 0.01936 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 213 ave 213 max 213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 0.004 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.837972468249, Press = 19.874111825591 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 84.26 | 84.26 | 84.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 253.80592 -0.011084385 0 131.18407 0.0057019588 2.4570192e+10 77000 248.40876 -0.0050579057 0 128.40024 0.0047884971 2.8638627e+10 Loop time of 5.66352 on 1 procs for 1000 steps with 4000 atoms Performance: 15.256 ns/day, 1.573 hours/ns, 176.569 timesteps/s 43.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30038 | 0.30038 | 0.30038 | 0.0 | 5.30 Neigh | 4.8653 | 4.8653 | 4.8653 | 0.0 | 85.91 Comm | 0.1376 | 0.1376 | 0.1376 | 0.0 | 2.43 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.33919 | 0.33919 | 0.33919 | 0.0 | 5.99 Other | | 0.02102 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14 Ave neighs/atom = 0.0035 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.826349602636, Press = 19.5985381132479 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 92.93 | 92.93 | 92.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 248.40876 -0.0050579057 0 128.40024 0.0047884971 2.8638627e+10 78000 253.48306 -0.0030885218 0 131.02518 0.0041917156 3.3385801e+10 Loop time of 5.9255 on 1 procs for 1000 steps with 4000 atoms Performance: 14.581 ns/day, 1.646 hours/ns, 168.762 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 | 0.34397 | 0.34397 | 0.34397 | 0.0 | 5.80 Neigh | 5.1564 | 5.1564 | 5.1564 | 0.0 | 87.02 Comm | 0.11459 | 0.11459 | 0.11459 | 0.0 | 1.93 Output | 0.0036008 | 0.0036008 | 0.0036008 | 0.0 | 0.06 Modify | 0.28606 | 0.28606 | 0.28606 | 0.0 | 4.83 Other | | 0.0209 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 189 ave 189 max 189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10 Ave neighs/atom = 0.0025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.830153955468, Press = 19.3304941130513 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 105 | 105 | 105 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 253.48306 -0.0030885218 0 131.02518 0.0041917156 3.3385801e+10 79000 252.69454 -0.0017117151 0 130.61896 0.0035863049 3.8901536e+10 Loop time of 7.46205 on 1 procs for 1000 steps with 4000 atoms Performance: 11.579 ns/day, 2.073 hours/ns, 134.011 timesteps/s 38.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37835 | 0.37835 | 0.37835 | 0.0 | 5.07 Neigh | 6.5288 | 6.5288 | 6.5288 | 0.0 | 87.49 Comm | 0.14061 | 0.14061 | 0.14061 | 0.0 | 1.88 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3986 | 0.3986 | 0.3986 | 0.0 | 5.34 Other | | 0.01565 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 175 ave 175 max 175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10 Ave neighs/atom = 0.0025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.817033286857, Press = 19.0696758485624 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 118.4 | 118.4 | 118.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 252.69454 -0.0017117151 0 130.61896 0.0035863049 3.8901536e+10 80000 254.44397 -0.001209495 0 131.52376 0.0030993542 4.5325657e+10 Loop time of 6.03706 on 1 procs for 1000 steps with 4000 atoms Performance: 14.312 ns/day, 1.677 hours/ns, 165.643 timesteps/s 51.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25539 | 0.25539 | 0.25539 | 0.0 | 4.23 Neigh | 5.4134 | 5.4134 | 5.4134 | 0.0 | 89.67 Comm | 0.090354 | 0.090354 | 0.090354 | 0.0 | 1.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25292 | 0.25292 | 0.25292 | 0.0 | 4.19 Other | | 0.02497 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8 Ave neighs/atom = 0.002 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.810186962599, Press = 18.8157962669705 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 135.4 | 135.4 | 135.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 254.44397 -0.001209495 0 131.52376 0.0030993542 4.5325657e+10 81000 254.98559 -0.0010759748 0 131.80386 0.0026649561 5.2826291e+10 Loop time of 7.30534 on 1 procs for 1000 steps with 4000 atoms Performance: 11.827 ns/day, 2.029 hours/ns, 136.886 timesteps/s 45.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3353 | 0.3353 | 0.3353 | 0.0 | 4.59 Neigh | 6.6339 | 6.6339 | 6.6339 | 0.0 | 90.81 Comm | 0.12714 | 0.12714 | 0.12714 | 0.0 | 1.74 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.20112 | 0.20112 | 0.20112 | 0.0 | 2.75 Other | | 0.007808 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 164 ave 164 max 164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9 Ave neighs/atom = 0.00225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.818874194752, Press = 18.5685829326759 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 154.1 | 154.1 | 154.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 254.98559 -0.0010759748 0 131.80386 0.0026649561 5.2826291e+10 82000 248.0963 -0.0011323642 0 128.24265 0.0022263358 6.1525238e+10 Loop time of 10.1889 on 1 procs for 1000 steps with 4000 atoms Performance: 8.480 ns/day, 2.830 hours/ns, 98.146 timesteps/s 40.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46156 | 0.46156 | 0.46156 | 0.0 | 4.53 Neigh | 9.1629 | 9.1629 | 9.1629 | 0.0 | 89.93 Comm | 0.21559 | 0.21559 | 0.21559 | 0.0 | 2.12 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.3165 | 0.3165 | 0.3165 | 0.0 | 3.11 Other | | 0.03235 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10 Ave neighs/atom = 0.0025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.809405098372, Press = 18.3277769632136 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 177.5 | 177.5 | 177.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 248.0963 -0.0011323642 0 128.24265 0.0022263358 6.1525238e+10 83000 253.09861 -0.0013645624 0 130.82817 0.001950071 7.1657402e+10 Loop time of 9.90906 on 1 procs for 1000 steps with 4000 atoms Performance: 8.719 ns/day, 2.753 hours/ns, 100.918 timesteps/s 43.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25207 | 0.25207 | 0.25207 | 0.0 | 2.54 Neigh | 8.9895 | 8.9895 | 8.9895 | 0.0 | 90.72 Comm | 0.27654 | 0.27654 | 0.27654 | 0.0 | 2.79 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.35908 | 0.35908 | 0.35908 | 0.0 | 3.62 Other | | 0.03188 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9 Ave neighs/atom = 0.00225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.810104311241, Press = 18.0931332616791 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 200.5 | 200.5 | 200.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 253.09861 -0.0013645624 0 130.82817 0.001950071 7.1657402e+10 84000 254.57243 -0.0018587499 0 131.58951 0.0016841788 8.3452679e+10 Loop time of 10.0135 on 1 procs for 1000 steps with 4000 atoms Performance: 8.628 ns/day, 2.782 hours/ns, 99.865 timesteps/s 52.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20112 | 0.20112 | 0.20112 | 0.0 | 2.01 Neigh | 9.3411 | 9.3411 | 9.3411 | 0.0 | 93.29 Comm | 0.25816 | 0.25816 | 0.25816 | 0.0 | 2.58 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.20433 | 0.20433 | 0.20433 | 0.0 | 2.04 Other | | 0.008718 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8 Ave neighs/atom = 0.002 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.808678259684, Press = 17.8644186210553 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 230.5 | 230.5 | 230.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 254.57243 -0.0018587499 0 131.58951 0.0016841788 8.3452679e+10 85000 255.47108 -0.0029138445 0 132.05298 0.0014510508 9.7200051e+10 Loop time of 13.4793 on 1 procs for 1000 steps with 4000 atoms Performance: 6.410 ns/day, 3.744 hours/ns, 74.188 timesteps/s 42.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29595 | 0.29595 | 0.29595 | 0.0 | 2.20 Neigh | 12.635 | 12.635 | 12.635 | 0.0 | 93.74 Comm | 0.25894 | 0.25894 | 0.25894 | 0.0 | 1.92 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.24144 | 0.24144 | 0.24144 | 0.0 | 1.79 Other | | 0.04808 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 135 ave 135 max 135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.817139999109, Press = 17.6414115813953 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 267.3 | 267.3 | 267.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 255.47108 -0.0029138445 0 132.05298 0.0014510508 9.7200051e+10 86000 247.73618 -0.0056854067 0 128.05195 0.0012091458 1.1310778e+11 Loop time of 14.2105 on 1 procs for 1000 steps with 4000 atoms Performance: 6.080 ns/day, 3.947 hours/ns, 70.370 timesteps/s 42.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28331 | 0.28331 | 0.28331 | 0.0 | 1.99 Neigh | 13.421 | 13.421 | 13.421 | 0.0 | 94.44 Comm | 0.25467 | 0.25467 | 0.25467 | 0.0 | 1.79 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.23157 | 0.23157 | 0.23157 | 0.0 | 1.63 Other | | 0.02013 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.801981632182, Press = 17.4239012715984 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 304.1 | 304.1 | 304.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 247.73618 -0.0056854067 0 128.05195 0.0012091458 1.1310778e+11 87000 252.30161 -0.016517141 0 130.40104 0.0010583115 1.3161673e+11 Loop time of 17.4891 on 1 procs for 1000 steps with 4000 atoms Performance: 4.940 ns/day, 4.858 hours/ns, 57.179 timesteps/s 41.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23742 | 0.23742 | 0.23742 | 0.0 | 1.36 Neigh | 16.688 | 16.688 | 16.688 | 0.0 | 95.42 Comm | 0.29296 | 0.29296 | 0.29296 | 0.0 | 1.68 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26209 | 0.26209 | 0.26209 | 0.0 | 1.50 Other | | 0.008373 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.792700093231, Press = 17.2116873828603 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 348.9 | 348.9 | 348.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 252.30161 -0.016517141 0 130.40104 0.0010583115 1.3161673e+11 88000 253.1802 -0.012971316 0 130.85874 0.00091211805 1.5321672e+11 Loop time of 17.6295 on 1 procs for 1000 steps with 4000 atoms Performance: 4.901 ns/day, 4.897 hours/ns, 56.723 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 | 0.36548 | 0.36548 | 0.36548 | 0.0 | 2.07 Neigh | 16.375 | 16.375 | 16.375 | 0.0 | 92.88 Comm | 0.36792 | 0.36792 | 0.36792 | 0.0 | 2.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.47314 | 0.47314 | 0.47314 | 0.0 | 2.68 Other | | 0.04837 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 113 ave 113 max 113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.797182405725, Press = 17.0045790499578 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 408 | 408 | 408 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 253.1802 -0.012971316 0 130.85874 0.00091211805 1.5321672e+11 89000 252.70861 -0.014867121 0 130.61308 0.00078255039 1.782633e+11 Loop time of 17.7774 on 1 procs for 1000 steps with 4000 atoms Performance: 4.860 ns/day, 4.938 hours/ns, 56.251 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 | 0.29206 | 0.29206 | 0.29206 | 0.0 | 1.64 Neigh | 16.885 | 16.885 | 16.885 | 0.0 | 94.98 Comm | 0.33776 | 0.33776 | 0.33776 | 0.0 | 1.90 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.24251 | 0.24251 | 0.24251 | 0.0 | 1.36 Other | | 0.01982 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 110 ave 110 max 110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5 Ave neighs/atom = 0.00125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.788824364438, Press = 16.8023943110108 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 471.1 | 471.1 | 471.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 252.70861 -0.014867121 0 130.61308 0.00078255039 1.782633e+11 90000 255.90355 -0.012592674 0 132.26685 0.00068109541 2.0741022e+11 Loop time of 21.4732 on 1 procs for 1000 steps with 4000 atoms Performance: 4.024 ns/day, 5.965 hours/ns, 46.570 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 | 0.23437 | 0.23437 | 0.23437 | 0.0 | 1.09 Neigh | 20.529 | 20.529 | 20.529 | 0.0 | 95.60 Comm | 0.50692 | 0.50692 | 0.50692 | 0.0 | 2.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19616 | 0.19616 | 0.19616 | 0.0 | 0.91 Other | | 0.007022 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 103 ave 103 max 103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5 Ave neighs/atom = 0.00125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.787955920109, Press = 16.6049599010066 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 543.6 | 543.6 | 543.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 255.90355 -0.012592674 0 132.26685 0.00068109541 2.0741022e+11 91000 247.55129 -0.0038144598 0 127.95825 0.00056621975 2.4136766e+11 Loop time of 23.3632 on 1 procs for 1000 steps with 4000 atoms Performance: 3.698 ns/day, 6.490 hours/ns, 42.802 timesteps/s 47.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29142 | 0.29142 | 0.29142 | 0.0 | 1.25 Neigh | 22.391 | 22.391 | 22.391 | 0.0 | 95.84 Comm | 0.4421 | 0.4421 | 0.4421 | 0.0 | 1.89 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23165 | 0.23165 | 0.23165 | 0.0 | 0.99 Other | | 0.007109 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5 Ave neighs/atom = 0.00125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.794177056654, Press = 16.4121104875061 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 623.5 | 623.5 | 623.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 247.55129 -0.0038144598 0 127.95825 0.00056621975 2.4136766e+11 92000 244.53512 -0.00097417845 0 126.402 0.00048111135 2.8062143e+11 Loop time of 27.6615 on 1 procs for 1000 steps with 4000 atoms Performance: 3.123 ns/day, 7.684 hours/ns, 36.151 timesteps/s 47.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2956 | 0.2956 | 0.2956 | 0.0 | 1.07 Neigh | 26.368 | 26.368 | 26.368 | 0.0 | 95.32 Comm | 0.72388 | 0.72388 | 0.72388 | 0.0 | 2.62 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24224 | 0.24224 | 0.24224 | 0.0 | 0.88 Other | | 0.03205 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 95 ave 95 max 95 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.778659907247, Press = 16.2236882512195 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 722.2 | 722.2 | 722.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 244.53512 -0.00097417845 0 126.402 0.00048111135 2.8062143e+11 93000 253.66811 -0.0002354076 0 131.12368 0.00042921808 3.2630268e+11 Loop time of 28.0589 on 1 procs for 1000 steps with 4000 atoms Performance: 3.079 ns/day, 7.794 hours/ns, 35.639 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2303 | 0.2303 | 0.2303 | 0.0 | 0.82 Neigh | 26.815 | 26.815 | 26.815 | 0.0 | 95.57 Comm | 0.77767 | 0.77767 | 0.77767 | 0.0 | 2.77 Output | 0.016668 | 0.016668 | 0.016668 | 0.0 | 0.06 Modify | 0.21192 | 0.21192 | 0.21192 | 0.0 | 0.76 Other | | 0.006901 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 92 ave 92 max 92 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.776063311467, Press = 16.0395426531109 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 835.3 | 835.3 | 835.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 253.66811 -0.0002354076 0 131.12368 0.00042921808 3.2630268e+11 94000 254.20356 -6.2791605e-05 0 131.40064 0.00036989612 3.7943408e+11 Loop time of 32.1077 on 1 procs for 1000 steps with 4000 atoms Performance: 2.691 ns/day, 8.919 hours/ns, 31.145 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18429 | 0.18429 | 0.18429 | 0.0 | 0.57 Neigh | 31.027 | 31.027 | 31.027 | 0.0 | 96.63 Comm | 0.67726 | 0.67726 | 0.67726 | 0.0 | 2.11 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18439 | 0.18439 | 0.18439 | 0.0 | 0.57 Other | | 0.03453 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 87 ave 87 max 87 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.772509435846, Press = 15.8595297879346 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 968.8 | 968.8 | 968.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 254.20356 -6.2791605e-05 0 131.40064 0.00036989612 3.7943408e+11 95000 256.78296 -1.8347915e-05 0 132.734 0.00032129087 4.4126831e+11 Loop time of 29.5267 on 1 procs for 1000 steps with 4000 atoms Performance: 2.926 ns/day, 8.202 hours/ns, 33.868 timesteps/s 62.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18 | 0.18 | 0.18 | 0.0 | 0.61 Neigh | 28.549 | 28.549 | 28.549 | 0.0 | 96.69 Comm | 0.60264 | 0.60264 | 0.60264 | 0.0 | 2.04 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.18867 | 0.18867 | 0.18867 | 0.0 | 0.64 Other | | 0.00629 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 87 ave 87 max 87 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.777707222421, Press = 15.6835121642452 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1121 | 1121 | 1121 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 256.78296 -1.8347915e-05 0 132.734 0.00032129087 4.4126831e+11 96000 252.36759 -4.8355236e-06 0 130.45166 0.00027154121 5.1313649e+11 Loop time of 40.5655 on 1 procs for 1000 steps with 4000 atoms Performance: 2.130 ns/day, 11.268 hours/ns, 24.652 timesteps/s 52.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25092 | 0.25092 | 0.25092 | 0.0 | 0.62 Neigh | 39.16 | 39.16 | 39.16 | 0.0 | 96.54 Comm | 0.92682 | 0.92682 | 0.92682 | 0.0 | 2.28 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.19862 | 0.19862 | 0.19862 | 0.0 | 0.49 Other | | 0.02883 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 86 ave 86 max 86 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.781489205043, Press = 15.5113582858175 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1300 | 1300 | 1300 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 252.36759 -4.8355236e-06 0 130.45166 0.00027154121 5.1313649e+11 97000 252.27441 -3.3087698e-07 0 130.4035 0.00023362699 5.9619083e+11 Loop time of 39.4976 on 1 procs for 1000 steps with 4000 atoms Performance: 2.187 ns/day, 10.972 hours/ns, 25.318 timesteps/s 58.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18718 | 0.18718 | 0.18718 | 0.0 | 0.47 Neigh | 38.01 | 38.01 | 38.01 | 0.0 | 96.23 Comm | 1.134 | 1.134 | 1.134 | 0.0 | 2.87 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16045 | 0.16045 | 0.16045 | 0.0 | 0.41 Other | | 0.005773 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 82 ave 82 max 82 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.770251035348, Press = 15.3429423590609 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1503 | 1503 | 1503 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 252.27441 -3.3087698e-07 0 130.4035 0.00023362699 5.9619083e+11 98000 253.25336 0 0 130.90953 0.00020177233 6.9299286e+11 Loop time of 51.7227 on 1 procs for 1000 steps with 4000 atoms Performance: 1.670 ns/day, 14.367 hours/ns, 19.334 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 | 0.28464 | 0.28464 | 0.28464 | 0.0 | 0.55 Neigh | 49.978 | 49.978 | 49.978 | 0.0 | 96.63 Comm | 1.2746 | 1.2746 | 1.2746 | 0.0 | 2.46 Output | 0.0083251 | 0.0083251 | 0.0083251 | 0.0 | 0.02 Modify | 0.16968 | 0.16968 | 0.16968 | 0.0 | 0.33 Other | | 0.007189 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 79 ave 79 max 79 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.771080901044, Press = 15.1781440234617 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1741 | 1741 | 1741 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 253.25336 0 0 130.90953 0.00020177233 6.9299286e+11 99000 257.06565 0 0 132.88015 0.00017619161 8.0555271e+11 Loop time of 56.7599 on 1 procs for 1000 steps with 4000 atoms Performance: 1.522 ns/day, 15.767 hours/ns, 17.618 timesteps/s 56.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17117 | 0.17117 | 0.17117 | 0.0 | 0.30 Neigh | 55.3 | 55.3 | 55.3 | 0.0 | 97.43 Comm | 1.1491 | 1.1491 | 1.1491 | 0.0 | 2.02 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13372 | 0.13372 | 0.13372 | 0.0 | 0.24 Other | | 0.005516 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 75 ave 75 max 75 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.777502870868, Press = 15.0168479906947 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2017 | 2017 | 2017 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 257.06565 0 0 132.88015 0.00017619161 8.0555271e+11 100000 256.20603 0 0 132.4358 0.00015112864 9.36004e+11 Loop time of 63.7606 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.711 hours/ns, 15.684 timesteps/s 58.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23333 | 0.23333 | 0.23333 | 0.0 | 0.37 Neigh | 61.524 | 61.524 | 61.524 | 0.0 | 96.49 Comm | 1.8238 | 1.8238 | 1.8238 | 0.0 | 2.86 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.17343 | 0.17343 | 0.17343 | 0.0 | 0.27 Other | | 0.005923 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 70 ave 70 max 70 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.774263064085, Press = 14.8589438120823 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2337 | 2337 | 2337 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 256.20603 0 0 132.4358 0.00015112864 9.36004e+11 101000 248.46367 0 0 128.43368 0.0001261388 1.0875503e+12 Loop time of 73.9691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.547 hours/ns, 13.519 timesteps/s 56.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28952 | 0.28952 | 0.28952 | 0.0 | 0.39 Neigh | 72.097 | 72.097 | 72.097 | 0.0 | 97.47 Comm | 1.4156 | 1.4156 | 1.4156 | 0.0 | 1.91 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14918 | 0.14918 | 0.14918 | 0.0 | 0.20 Other | | 0.0183 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 67 ave 67 max 67 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.772458670888, Press = 14.7043256485894 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2709 | 2709 | 2709 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 248.46367 0 0 128.43368 0.0001261388 1.0875503e+12 102000 253.23379 0 0 130.89941 0.00011065134 1.2635724e+12 Loop time of 83.2081 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.113 hours/ns, 12.018 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 | 0.23505 | 0.23505 | 0.23505 | 0.0 | 0.28 Neigh | 81.454 | 81.454 | 81.454 | 0.0 | 97.89 Comm | 1.3708 | 1.3708 | 1.3708 | 0.0 | 1.65 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14287 | 0.14287 | 0.14287 | 0.0 | 0.17 Other | | 0.005526 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 63 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.777668380346, Press = 14.5528920101375 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3138 | 3138 | 3138 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 253.23379 0 0 130.89941 0.00011065134 1.2635724e+12 103000 251.45857 0 0 129.98178 9.4597683e-05 1.4676452e+12 Loop time of 109.667 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.463 hours/ns, 9.119 timesteps/s 48.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22065 | 0.22065 | 0.22065 | 0.0 | 0.20 Neigh | 106.52 | 106.52 | 106.52 | 0.0 | 97.13 Comm | 2.7183 | 2.7183 | 2.7183 | 0.0 | 2.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20614 | 0.20614 | 0.206