35 lines
840 B
Plaintext
35 lines
840 B
Plaintext
# 3d Lennard-Jones melt - MDI driver script
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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 map array
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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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# NVE
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fix 1 all nve
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# NPT
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#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
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fix 2 all mdi/qm virial yes
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thermo_style custom step temp pe etotal press vol
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thermo 1
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mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" &
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infile in.aimd.engine extra "-log log.aimd.engine.plugin" &
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command "run 10"
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