forked from lijiext/lammps
68 lines
1.7 KiB
Groff
68 lines
1.7 KiB
Groff
|
LAMMPS (1 Feb 2014)
|
||
|
|
# bulk Cu lattice
|
||
|
|
|
||
|
|
variable x index 1
|
||
|
|
variable y index 1
|
||
|
|
variable z index 1
|
||
|
|
|
||
|
|
variable xx equal 20*$x
|
||
|
|
variable xx equal 20*2
|
||
|
|
variable yy equal 20*$y
|
||
|
|
variable yy equal 20*2
|
||
|
|
variable zz equal 20*$z
|
||
|
|
variable zz equal 20*1
|
||
|
|
|
||
|
|
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 ${xx} 0 ${yy} 0 ${zz}
|
||
|
|
region box block 0 40 0 ${yy} 0 ${zz}
|
||
|
|
region box block 0 40 0 40 0 ${zz}
|
||
|
|
region box block 0 40 0 40 0 20
|
||
|
|
create_box 1 box
|
||
|
|
Created orthogonal box = (0 0 0) to (144.6 144.6 72.3)
|
||
|
|
2 by 2 by 1 MPI processor grid
|
||
|
|
create_atoms 1 box
|
||
|
|
Created 128000 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 = 15.2891 Mbytes
|
||
|
|
Step Temp E_pair E_mol TotEng Press
|
||
|
|
0 1600 -453120 0 -426647.73 18704.012
|
||
|
|
50 779.50001 -439457.02 0 -426560.06 52355.276
|
||
|
|
100 797.97828 -439764.76 0 -426562.07 51474.74
|
||
|
|
Loop time of 6.55459 on 4 procs for 100 steps with 128000 atoms
|
||
|
|
|
||
|
|
Pair time (%) = 5.63064 (85.9037)
|
||
|
|
Neigh time (%) = 0.698691 (10.6596)
|
||
|
|
Comm time (%) = 0.123277 (1.88077)
|
||
|
|
Outpt time (%) = 0.000314116 (0.00479231)
|
||
|
|
Other time (%) = 0.101672 (1.55115)
|
||
|
|
|
||
|
|
Nlocal: 32000 ave 32092 max 31914 min
|
||
|
|
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||
|
|
Nghost: 19910 ave 19997 max 19818 min
|
||
|
|
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||
|
|
Neighs: 1.20728e+06 ave 1.21142e+06 max 1.2036e+06 min
|
||
|
|
Histogram: 1 0 0 1 1 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 4829126
|
||
|
|
Ave neighs/atom = 37.7275
|
||
|
|
Neighbor list builds = 14
|
||
|
|
Dangerous builds = 0
|