in.client

#
echo both
variable mode index file

if "${mode} == file" then &
  "message client md file tmp.couple" &
elif "${mode} == zmq" &
  "message client md zmq localhost:5555" &

boundary p p p
units metal
atom_modify map yes
neigh_modify delay 0 every 1 check yes

read_data crystal.dat

pair_style mtd 1e-4 1 &
               Si 0.001 1.0 20 &
               1 &
               1.0
pair_coeff * * potential_saved Si

fix vasp all client/md
fix_modify vasp energy yes
fix_modify vasp virial yes

compute ppa all pe/atom
thermo 1
thermo_style custom step temp pe evdwl ecoul vol press spcpu
fix int all npt temp 300 300 0.1 tri 0 0 1.0
dump traj all custom 1 traj.dump id type x y z ix iy iz c_ppa fx fy fz
dump_modify traj sort id
timestep 0.002
velocity all create 300 25829
run 1