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lammps/examples/comb/log.comb.Si.9Jan12.linux.4
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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 2 by 2 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 = 383.808 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 10.098254 -5.2974091 -5.2987119 -5.2987119 0 -71570.212 10246.592 21.72 21.72 21.72 0
2 10.093019 -5.2974091 -5.2987112 -5.2987112 0 -71570.136 10246.592 21.72 21.72 21.72 0
3 10.0843 -5.2974091 -5.2987101 -5.2987101 0 -71570.008 10246.592 21.72 21.72 21.72 0
4 10.072108 -5.2974091 -5.2987085 -5.2987085 0 -71569.83 10246.592 21.72 21.72 21.72 0
5 10.056457 -5.2974091 -5.2987065 -5.2987065 0 -71569.601 10246.592 21.72 21.72 21.72 0
6 10.037364 -5.2974091 -5.298704 -5.298704 0 -71569.322 10246.592 21.72 21.72 21.72 0
7 10.014852 -5.2974091 -5.2987011 -5.2987011 0 -71568.993 10246.592 21.72 21.72 21.72 0
8 9.9889464 -5.2974091 -5.2986978 -5.2986978 0 -71568.614 10246.592 21.72 21.72 21.72 0
9 9.9596766 -5.2974091 -5.298694 -5.298694 0 -71568.187 10246.592 21.72 21.72 21.72 0
10 9.927076 -5.2974091 -5.2986898 -5.2986898 0 -71567.712 10246.592 21.72 21.72 21.72 0
Loop time of 0.0353957 on 4 procs for 10 steps with 512 atoms
Pair time (%) = 0.0332664 (93.9841)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00170434 (4.81509)
Outpt time (%) = 0.000266969 (0.754241)
Other time (%) = 0.000158072 (0.446583)
Nlocal: 128 ave 128 max 128 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 3073 ave 3073 max 3073 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 53248 ave 53248 max 53248 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0
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