forked from lijiext/lammps
61 lines
1.5 KiB
Groff
61 lines
1.5 KiB
Groff
LAMMPS (5 Oct 2007)
|
|
# 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 2 by 2 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 = 4.42085 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 1600 -113280 0 -106662.09 18703.573
|
|
50 781.55267 -109870.85 0 -106638.19 52764.534
|
|
100 805.29574 -109970.16 0 -106639.3 51178.427
|
|
Loop time of 3.11047 on 4 procs for 100 steps with 32000 atoms
|
|
|
|
Pair time (%) = 2.61131 (83.9521)
|
|
Neigh time (%) = 0.222731 (7.1607)
|
|
Comm time (%) = 0.20405 (6.56012)
|
|
Outpt time (%) = 0.000865459 (0.0278241)
|
|
Other time (%) = 0.0715173 (2.29925)
|
|
|
|
Nlocal: 8000 ave 8023 max 7981 min
|
|
Histogram: 2 0 0 0 0 0 0 1 0 1
|
|
Nghost: 9130 ave 9150 max 9105 min
|
|
Histogram: 1 0 1 0 0 0 0 0 0 2
|
|
Neighs: 302142 ave 303202 max 300766 min
|
|
Histogram: 1 0 0 0 1 0 0 0 1 1
|
|
|
|
Total # of neighbors = 1208570
|
|
Ave neighs/atom = 37.7678
|
|
Neighbor list builds = 13
|
|
Dangerous builds = 0
|