forked from lijiext/lammps
33 lines
539 B
Plaintext
33 lines
539 B
Plaintext
# 3d Lennard-Jones melt
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units lj
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atom_style atomic
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lattice fcc 0.8442
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region box block 0 10 0 10 0 10
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create_box 1 box
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create_atoms 1 box
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mass * 1.0
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velocity all create 3.0 87287
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pair_style python 2.5
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pair_coeff * * py_pot.LJCutMelt lj
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# generate tabulated potential from python variant
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pair_write 1 1 2000 rsq 0.01 2.5 lj_1_1.table LJ
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pair_style table linear 2000
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pair_coeff 1 1 lj_1_1.table LJ
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neighbor 0.3 bin
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neigh_modify every 20 delay 0 check no
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fix 1 all nve
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thermo 50
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run 250
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shell rm lj_1_1.table
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