38 lines
825 B
Plaintext
38 lines
825 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 1.0
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velocity all create 3.0 87287 loop geom
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pair_style mliap unified mliap_unified_jax_Ar.pkl 0
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pair_coeff * * Ar
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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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#dump id all atom 50 dump.melt
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#dump 2 all image 25 image.*.jpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 3
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#dump 3 all movie 1 movie.mpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3
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#dump 4 all custom 1 forces.xyz fx fy fz
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dump 1 all xyz 10 dump.xyz
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thermo 1
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run 250
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