28 lines
520 B
Plaintext
28 lines
520 B
Plaintext
# -*- lammps -*-
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units metal
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atom_style atomic
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boundary p p p
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lattice fcc 4.0782
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region myreg block 0 8 0 8 0 8
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create_box 1 myreg
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create_atoms 1 box
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mass 1 196.96655 # Au
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pair_style smatb/single
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pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666
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neighbor 8.0 bin
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neigh_modify every 1 delay 0 check yes
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thermo 1
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fix boxmin all box/relax iso 1.0
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minimize 1.0e-8 1.0e-10 10000 100000
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unfix boxmin
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minimize 1.0e-8 1.0e-10 10000 100000
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