24 lines
477 B
Plaintext
24 lines
477 B
Plaintext
# orthogonal box for fcc lattice unit cell
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lattice fcc 1.1
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region mybox block 0 1 0 1 0 1
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create_box 1 mybox
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create_atoms 1 box
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mass * 1.0
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write_data tmp.data.fcc.orthog
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pair_style lj/cut 1.2
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pair_coeff * * 1.0 1.0
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neighbor 0.0 bin
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thermo_style custom step pe avecx avecy avecz bvecx bvecy bvecz &
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cvecx cvecy cvecz pxx pyy pzz vol
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dump 1 all custom 100 tmp.dump.fcc.orthog id type x y z
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run 0
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