forked from lijiext/lammps
74 lines
3.2 KiB
Groff
74 lines
3.2 KiB
Groff
LAMMPS (18 Feb 2013)
|
|
# 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
|
|
|
|
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 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
|
|
#dump_modify 1 pad 2 element Cu
|
|
|
|
run 10
|
|
Memory usage per processor = 3.72504 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 0.181534 on 1 procs for 10 steps with 256 atoms
|
|
|
|
Pair time (%) = 0.180967 (99.6874)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000329018 (0.181243)
|
|
Outpt time (%) = 0.000129938 (0.0715778)
|
|
Other time (%) = 0.00010848 (0.0597576)
|
|
|
|
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
|