38 lines
700 B
Plaintext
38 lines
700 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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label LOOP
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units lj
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atom_style atomic
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read_data data.series.${rho}
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displace_atoms all random 0.1 0.1 0.1 48294
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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compute 1 all pressure NULL virial
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thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
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run 0
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write_dump all custom dump.series.alone &
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id type x y z fx fy fz 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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