24 lines
398 B
Plaintext
24 lines
398 B
Plaintext
|
|
units metal
|
|
boundary p p p
|
|
read_data vacancy.data
|
|
|
|
pair_style agni
|
|
pair_coeff * * Al_prb.agni Al
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 2 check yes
|
|
|
|
|
|
timestep 0.0005
|
|
velocity all create 1000 12345
|
|
fix 1 all nvt temp 900 900 200
|
|
fix 5 all momentum 1 linear 1 1 1
|
|
|
|
|
|
thermo 100
|
|
thermo_style custom step ke etotal temp
|
|
|
|
# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
|
|
|
|
run 1000
|