forked from lijiext/lammps
36 lines
636 B
Plaintext
36 lines
636 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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lattice fcc 4.4300
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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 lj/cut 8.1500
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#pair_coeff 1 1 0.0031 2.7400
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#pair_modify shift yes
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pair_style kim KIMvirial ex_model_Ne_P_fastLJ
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pair_coeff * * Ne
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mass 1 20.18
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velocity all create 200.0 232345 loop geom
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
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run 100
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