39 lines
591 B
Plaintext
39 lines
591 B
Plaintext
# 3d Lennard-Jones melt
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variable x index 1
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variable y index 1
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variable z index 1
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variable xx equal 20*$x
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variable yy equal 20*$y
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variable zz equal 20*$z
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units metal
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atom_style atomic
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newton off
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lattice fcc 3.615
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region box block 0 ${xx} 0 ${yy} 0 ${zz}
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create_box 1 box
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create_atoms 1 box
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#pair_style eam
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#pair_coeff 1 1 Cu_u3.eam
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pair_style kim model_Cu_PF_eam_try_cpp
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pair_coeff * * Cu
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mass 1 63.55
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velocity all create 1600.0 376847 loop geom
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neighbor 1.0 bin
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neigh_modify every 1 delay 5 check yes
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fix 1 all nve
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timestep 0.005
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thermo 50
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run 100
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