29 lines
590 B
Plaintext
29 lines
590 B
Plaintext
# 3d Lennard-Jones melt - MDI driver script
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units lj
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atom_style atomic
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read_data data.snapshot
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velocity all create 1.44 87287 loop geom
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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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fix 1 all nve
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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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thermo 100
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dump 1 all custom 100 dump.snapshot.alone &
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id type x y z fx fy fz
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dump_modify 1 sort id
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run 300
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