35 lines
821 B
Plaintext
35 lines
821 B
Plaintext
echo both
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units metal
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atom_style full
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read_data data.interface
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mass 1 22.98977
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neigh_modify delay 10 every 1
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pair_style eam/fs
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pair_coeff * * Na_MendelevM_2014.eam.fs Na
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timestep 0.002
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thermo 500
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neighbor 4. bin
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# Define computes
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# Global density, no average
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compute 1 all entropy/atom 0.25 7.75
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# Local density, no average
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compute 2 all entropy/atom 0.25 7.75 local yes
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# Global density, average over neighbors
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compute 3 all entropy/atom 0.25 7.75 avg yes 5.
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# Local density, average over neighbors
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compute 4 all entropy/atom 0.25 7.75 avg yes 5. local yes
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dump myDump all custom 500 dump.interface id type x y z c_1 c_2 c_3 c_4
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fix 1 all nph x 1. 1. 10.
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fix 2 all temp/csvr 350. 350. 0.1 64582
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run 1000
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