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 1 by 1 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) = 3.892 | 3.892 | 3.892 Mbytes Step Temp E_pair E_mol TotEng Press 0 500 -1847.729 0 -1815.4786 1813162.7 50 1934.0932 -1940.8016 0 -1816.051 -48657.676 100 2570.1286 -1984.8725 0 -1819.0971 8002.4248 150 2566.7917 -1990.2724 0 -1824.7123 16819.447 200 2555.1319 -1995.2233 0 -1830.4152 5891.5313 250 2487.2881 -1995.8302 0 -1835.3981 -4339.7172 300 2381.4836 -1994.2492 0 -1840.6415 16508.04 350 2330.8663 -1996.6588 0 -1846.3161 24194.447 400 2212.6035 -1994.9278 0 -1852.2131 -9856.3709 450 2257.7531 -2003.8187 0 -1858.1918 -8029.6019 500 2211.4385 -2006.9846 0 -1864.345 4152.4867 Loop time of 5.13837 on 1 procs for 500 steps with 500 atoms Performance: 8.407 ns/day, 2.855 hours/ns, 97.307 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0952 | 5.0952 | 5.0952 | 0.0 | 99.16 Neigh | 0.026447 | 0.026447 | 0.026447 | 0.0 | 0.51 Comm | 0.0063307 | 0.0063307 | 0.0063307 | 0.0 | 0.12 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 Modify | 0.0082877 | 0.0082877 | 0.0082877 | 0.0 | 0.16 Other | | 0.00187 | | | 0.04 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1767 ave 1767 max 1767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18059 ave 18059 max 18059 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36118 ave 36118 max 36118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36118 Ave neighs/atom = 72.236 Neighbor list builds = 14 Dangerous builds = 0 Total wall time: 0:00:05