36 lines
623 B
Plaintext
36 lines
623 B
Plaintext
# small W unit cell for use with VASP
|
|
|
|
variable mode index file
|
|
|
|
if "${mode} == file" then &
|
|
"message client md file tmp.couple" &
|
|
elif "${mode} == zmq" &
|
|
"message client md zmq localhost:5555" &
|
|
|
|
variable x index 1
|
|
variable y index 1
|
|
variable z index 1
|
|
|
|
units metal
|
|
atom_style atomic
|
|
atom_modify sort 0 0.0 map yes
|
|
|
|
read_data data.W
|
|
mass 1 183.85
|
|
|
|
replicate $x $y $z
|
|
|
|
velocity all create 300.0 87287 loop geom
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 0 every 10 check no
|
|
|
|
fix 1 all nve
|
|
fix 2 all client/md
|
|
fix_modify 2 energy yes
|
|
|
|
thermo 1
|
|
run 3
|
|
|
|
message quit
|