forked from lijiext/lammps
35 lines
787 B
Plaintext
35 lines
787 B
Plaintext
# NaCl test problem for embedded atom method (EIM) potential
|
|
|
|
units metal
|
|
atom_style atomic
|
|
|
|
boundary p p p
|
|
|
|
lattice diamond 5.0
|
|
read_data data.eim
|
|
|
|
pair_style eim
|
|
pair_coeff * * Na Cl ffield.eim Na Cl
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 0
|
|
|
|
timestep 0.001
|
|
thermo_style custom step pe pxx pyy pzz temp
|
|
thermo 50
|
|
|
|
velocity all create 1400.0 43454 dist gaussian mom yes
|
|
fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
|
|
|
|
#dump id all atom 100 dump.eim
|
|
|
|
#dump 2 all image 25 image.*.jpg element element &
|
|
# axes yes 0.8 0.02 view 60 -30
|
|
#dump_modify 2 pad 3 element Na Cl
|
|
|
|
#dump 3 all movie 25 movie.mpg element element &
|
|
# axes yes 0.8 0.02 view 60 -30
|
|
#dump_modify 3 pad 3 element Na Cl
|
|
|
|
run 500
|