forked from lijiext/lammps
70 lines
3.1 KiB
Groff
70 lines
3.1 KiB
Groff
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
|