LAMMPS (13 Apr 2017) using 1 OpenMP thread(s) per MPI task # Si fcc phase units metal boundary p p p atom_style atomic lattice fcc 3.98 Lattice spacing in x,y,z = 3.98 3.98 3.98 region box block 0 5 0 5 0 5 create_box 1 box Created orthogonal box = (0 0 0) to (19.9 19.9 19.9) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms pair_style meam/spline pair_coeff * * Si_1.meam.spline Si Reading potential file Si_1.meam.spline with DATE: 2012-02-01 mass * 28.085 velocity all create 500.0 44226611 fix 1 all nvt temp 500.0 500.0 1.0 thermo 50 run 500 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 7 7 7 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 3.861 | 3.861 | 3.861 Mbytes Step Temp E_pair E_mol TotEng Press 0 500 -1847.729 0 -1815.4786 1813162.7 50 1923.4262 -1940.0936 0 -1816.0311 -38700.835 100 2535.2542 -1982.6249 0 -1819.0989 10216.821 150 2592.8247 -1992.1569 0 -1824.9176 4839.3385 200 2484.7391 -1990.8452 0 -1830.5775 14040.141 250 2597.4401 -2003.1619 0 -1835.625 1261.5199 300 2513.0793 -2002.942 0 -1840.8463 6690.9815 350 2390.933 -2001.0761 0 -1846.859 -4880.1146 400 2269.0782 -1999.3441 0 -1852.9867 -4921.4391 450 2287.5096 -2006.8236 0 -1859.2774 -7313.6151 500 2303.0918 -2014.0693 0 -1865.518 -9995.1789 Loop time of 1.46588 on 4 procs for 500 steps with 500 atoms Performance: 29.470 ns/day, 0.814 hours/ns, 341.093 timesteps/s 99.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4273 | 1.4292 | 1.432 | 0.1 | 97.50 Neigh | 0.0068567 | 0.0070301 | 0.0073655 | 0.2 | 0.48 Comm | 0.019111 | 0.022127 | 0.024148 | 1.2 | 1.51 Output | 0.00023174 | 0.00024784 | 0.00029206 | 0.0 | 0.02 Modify | 0.005043 | 0.0052016 | 0.0054417 | 0.2 | 0.35 Other | | 0.002066 | | | 0.14 Nlocal: 125 ave 131 max 118 min Histogram: 1 0 0 1 0 0 0 0 1 1 Nghost: 979.25 ave 986 max 975 min Histogram: 1 1 0 1 0 0 0 0 0 1 Neighs: 4541.75 ave 4712 max 4362 min Histogram: 1 1 0 0 0 0 0 0 0 2 FullNghs: 9083.5 ave 9485 max 8601 min Histogram: 1 0 0 1 0 0 0 0 1 1 Total # of neighbors = 36334 Ave neighs/atom = 72.668 Neighbor list builds = 14 Dangerous builds = 0 Total wall time: 0:00:01