44 lines
814 B
Plaintext
44 lines
814 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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variable rho index 0.7 0.8 0.9
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mdi connect
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label LOOP
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units lj
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atom_style atomic
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lattice fcc ${rho}
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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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displace_atoms all random 0.1 0.1 0.1 48294
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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 mdi/qm add no virial yes connect no
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variable epress equal (f_1[1]+f_1[2]+f_1[3])/3
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thermo_style custom step temp f_1 v_epress f_1[1] f_1[2] f_1[3]
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run 0
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write_dump all custom dump.series.driver &
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id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
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clear
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next rho
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jump SELF LOOP
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mdi exit
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