forked from lijiext/lammps
26 lines
667 B
Plaintext
26 lines
667 B
Plaintext
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# EIM benchmark
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# if run long enough (e.g. 1M steps), the unstable CsCl form of a NaCl single
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# crystal can be annealed to the correct NaCl type of NaCl polycrystals
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units metal
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atom_style atomic
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read_data data.eim
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pair_style eim
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pair_coeff * * Na Cl ffield.eim Na Cl
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neighbor 0.3 bin
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neigh_modify delay 0 every 1
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timestep 0.0005
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thermo_style custom step pe pxx pyy pzz temp
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velocity all create 1400.0 43454 dist gaussian mom yes
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fix int all npt temp 1400.0 1400.0 0.1 aniso 0.0 0.0 0.1
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# anneal in much longer run
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#fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
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run 100
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