forked from lijiext/lammps
61 lines
1.5 KiB
Groff
61 lines
1.5 KiB
Groff
LAMMPS (22 Jan 2008)
|
|
# bulk Cu lattice
|
|
|
|
variable x index 20
|
|
variable y index 20
|
|
variable z index 20
|
|
|
|
units metal
|
|
atom_style atomic
|
|
|
|
lattice fcc 3.615
|
|
Lattice spacing in x,y,z = 3.615 3.615 3.615
|
|
region box block 0 $x 0 $y 0 $z
|
|
region box block 0 20 0 $y 0 $z
|
|
region box block 0 20 0 20 0 $z
|
|
region box block 0 20 0 20 0 20
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (72.3 72.3 72.3)
|
|
1 by 1 by 1 processor grid
|
|
create_atoms 1 box
|
|
Created 32000 atoms
|
|
|
|
pair_style eam
|
|
pair_coeff 1 1 Cu_u3.eam
|
|
|
|
velocity all create 1600.0 376847 loop geom
|
|
|
|
neighbor 1.0 bin
|
|
neigh_modify every 1 delay 5 check yes
|
|
|
|
fix 1 all nve
|
|
|
|
timestep 0.005
|
|
thermo 50
|
|
|
|
run 100
|
|
Memory usage per processor = 13.3815 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 1600 -113280 0 -106662.09 18703.573
|
|
50 781.69049 -109873.35 0 -106640.13 52273.088
|
|
100 801.832 -109957.3 0 -106640.77 51322.821
|
|
Loop time of 11.4861 on 1 procs for 100 steps with 32000 atoms
|
|
|
|
Pair time (%) = 10.3396 (90.0179)
|
|
Neigh time (%) = 0.873706 (7.60662)
|
|
Comm time (%) = 0.0718901 (0.625887)
|
|
Outpt time (%) = 0.0004282 (0.00372798)
|
|
Other time (%) = 0.200537 (1.74591)
|
|
|
|
Nlocal: 32000 ave 32000 max 32000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 19909 ave 19909 max 19909 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 1.20778e+06 ave 1.20778e+06 max 1.20778e+06 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 1207784
|
|
Ave neighs/atom = 37.7433
|
|
Neighbor list builds = 13
|
|
Dangerous builds = 0
|