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# 3d Lennard-Jones melt - client script
variable mode index file
if "${mode} == file" then &
"message client md file tmp.couple" &
elif "${mode} == zmq" &
"message client md zmq localhost:5555" &
elif "${mode} == mpione" &
"message client md mpi/one" &
elif "${mode} == mpitwo" &
"message client md mpi/two tmp.couple"
variable x index 5
variable y index 5
variable z index 5
units lj
atom_style atomic
atom_modify sort 0 0.0 map yes
lattice fcc 0.8442
region box block 0 $x 0 $y 0 $z
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 1.44 87287 loop geom
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
# same with NPT
#fix 1 all npt temp 1.0 1.0 0.1 iso 1 1 1.0
fix 2 all client/md
fix_modify 2 energy yes
thermo 10
run 50
message quit
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