LAMMPS (10 Jan 2012) # Pure Si crystal, structure created by LAMMPS, qeq off units metal atom_style charge dimension 3 boundary p p p lattice diamond 5.43 Lattice spacing in x,y,z = 5.43 5.43 5.43 region box block 0 4 0 4 0 4 create_box 1 box Created orthogonal box = (0 0 0) to (21.72 21.72 21.72) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 512 atoms mass 1 29.0 pair_style comb pair_coeff * * ffield.comb Si neighbor 0.5 bin neigh_modify every 1 delay 1 check yes #dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz #dump_modify 1 append yes element Si 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 run 10 Memory usage per processor = 384.657 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz 0 10.1 -5.2974091 -5.2987121 -5.2987121 0 -71570.238 10246.592 21.72 21.72 21.72 0 1 10.098269 -5.2974091 -5.2987119 -5.2987119 0 -71570.213 10246.592 21.72 21.72 21.72 0 2 10.093077 -5.2974091 -5.2987112 -5.2987112 0 -71570.137 10246.592 21.72 21.72 21.72 0 3 10.08443 -5.2974091 -5.2987101 -5.2987101 0 -71570.011 10246.592 21.72 21.72 21.72 0 4 10.072338 -5.2974091 -5.2987085 -5.2987085 0 -71569.835 10246.592 21.72 21.72 21.72 0 5 10.056815 -5.2974091 -5.2987065 -5.2987065 0 -71569.609 10246.592 21.72 21.72 21.72 0 6 10.037878 -5.2974091 -5.2987041 -5.2987041 0 -71569.334 10246.592 21.72 21.72 21.72 0 7 10.015548 -5.2974091 -5.2987012 -5.2987012 0 -71569.01 10246.592 21.72 21.72 21.72 0 8 9.9898514 -5.2974091 -5.2986979 -5.2986979 0 -71568.636 10246.592 21.72 21.72 21.72 0 9 9.9608163 -5.2974091 -5.2986941 -5.2986941 0 -71568.215 10246.592 21.72 21.72 21.72 0 10 9.9284757 -5.2974091 -5.29869 -5.29869 0 -71567.746 10246.592 21.72 21.72 21.72 0 Loop time of 0.131721 on 1 procs for 10 steps with 512 atoms Pair time (%) = 0.131023 (99.47) Neigh time (%) = 0 (0) Comm time (%) = 0.000367165 (0.278744) Outpt time (%) = 0.000140667 (0.106792) Other time (%) = 0.000190258 (0.14444) Nlocal: 512 ave 512 max 512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4861 ave 4861 max 4861 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: 212992 ave 212992 max 212992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212992 Ave neighs/atom = 416 Neighbor list builds = 0 Dangerous builds = 0