33 lines
504 B
Plaintext
33 lines
504 B
Plaintext
# 3d Lennard-Jones melt
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units lj
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atom_style atomic
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variable num index 500
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lattice fcc 0.8442
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region box block 0 20 0 20 0 20
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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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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 5 every 1
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shell rm lj_table.dat
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pair_write 1 1 ${num} rsq 0.2 3.0 lj_table.dat LJ
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pair_style table spline ${num}
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pair_coeff 1 1 lj_table.dat LJ
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fix 1 all nve
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thermo 10
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run 100
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