22 lines
363 B
Plaintext
22 lines
363 B
Plaintext
# MDI engine script to process a series of evaulate, run, minimize commands
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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 1 0 1 0 1
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create_box 1 box
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mass 1 1.0
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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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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thermo 10
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mdi engine
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