36 lines
607 B
Plaintext
36 lines
607 B
Plaintext
# 3d Lennard-Jones melt
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units real
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atom_style charge
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lattice fcc 8.0
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region box block 0 20 0 20 0 20
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create_box 2 box
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create_atoms 1 box
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create_atoms 2 box
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group cation type 1
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group anion type 2
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mass * 1.0
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displace_atoms anion move 0.5 0.5 0.5 units lattice
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mass 1 20.0
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set type 1 charge 1.0
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set type 2 charge -1.0
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velocity all create 3000.0 87287 loop geom
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pair_style nm/cut/coul/long 12.0
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pair_coeff * * 0.01 5.4 8.0 7.0
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kspace_style pppm 1.0e-5
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neighbor 2.3 bin
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neigh_modify delay 2 every 1
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fix 1 all nve
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thermo 10
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run 100
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