23 lines
375 B
Plaintext
23 lines
375 B
Plaintext
#info all out log
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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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atom_modify map hash
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boundary p p p
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read_data latte_cell_0.data
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mass 1 1.00
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mass 2 14.00
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mass 3 15.999
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# potential settings
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pair_style zero 5.7
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pair_coeff * *
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compute pace all pace coupling_coefficients.yace 1 0
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thermo 1
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thermo_style custom step temp c_pace[1][183]
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run 0
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