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