LAMMPS (5 Oct 2016) # Pure Cu crystal, structure created by LAMMPS, qeq off units metal atom_style charge dimension 3 boundary p p p lattice fcc 3.615 Lattice spacing in x,y,z = 3.615 3.615 3.615 region box block 0 4 0 4 0 4 create_box 1 box Created orthogonal box = (0 0 0) to (14.46 14.46 14.46) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 256 atoms mass 1 63.54 pair_style comb pair_coeff * * ffield.comb Cu Reading potential file ffield.comb with DATE: 2011-02-22 neighbor 0.5 bin neigh_modify every 1 delay 1 check yes fix 1 all nve timestep 0.00020 thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz thermo_modify norm yes velocity all create 10.1 2398378 thermo 1 #dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz #dump_modify 1 append yes element Cu #dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 #dump_modify 2 pad 2 element Cu #dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 #dump_modify 3 pad 2 element Cu run 10 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 1 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 binsize = 6.25 -> bins = 3 3 3 Memory usage per processor = 6.4805 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz 0 10.1 -3.5063151 -3.5076155 -3.5076155 0 27.496055 3023.4645 14.46 14.46 14.46 0 1 10.099643 -3.5063151 -3.5076155 -3.5076155 0 27.512983 3023.4645 14.46 14.46 14.46 0 2 10.098572 -3.5063151 -3.5076153 -3.5076153 0 27.563765 3023.4645 14.46 14.46 14.46 0 3 10.096788 -3.5063151 -3.5076151 -3.5076151 0 27.64839 3023.4645 14.46 14.46 14.46 0 4 10.094291 -3.5063151 -3.5076148 -3.5076148 0 27.766843 3023.4645 14.46 14.46 14.46 0 5 10.09108 -3.5063151 -3.5076144 -3.5076144 0 27.919101 3023.4645 14.46 14.46 14.46 0 6 10.087158 -3.5063151 -3.5076139 -3.5076139 0 28.105138 3023.4645 14.46 14.46 14.46 0 7 10.082524 -3.5063151 -3.5076133 -3.5076133 0 28.324919 3023.4645 14.46 14.46 14.46 0 8 10.077179 -3.5063151 -3.5076126 -3.5076126 0 28.578403 3023.4645 14.46 14.46 14.46 0 9 10.071123 -3.5063151 -3.5076118 -3.5076118 0 28.865545 3023.4645 14.46 14.46 14.46 0 10 10.06436 -3.5063151 -3.5076109 -3.5076109 0 29.186292 3023.4645 14.46 14.46 14.46 0 Loop time of 0.244011 on 1 procs for 10 steps with 256 atoms Performance: 0.708 ns/day, 33.890 hours/ns, 40.982 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24357 | 0.24357 | 0.24357 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.09 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.05 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.02 Other | | 5.651e-05 | | | 0.02 Nlocal: 256 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 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 FullNghs: 172544 ave 172544 max 172544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172544 Ave neighs/atom = 674 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00