17 lines
476 B
Plaintext
17 lines
476 B
Plaintext
units lj
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atom_modify map array
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lattice bcc 1.0
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region simbox block 0 10 0 10 0 10
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create_box 2 simbox
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create_atoms 1 region simbox
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.0
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mass 1 58.2 # These are made-up numbers
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mass 2 28.3
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velocity all create 1200.0 7474848 dist gaussian
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fix 1 all nve
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fix 2 all dt/reset 1 1E-5 1E-3 0.01 units box
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fix 4 all ave/histo 10 5 100 0.5 1.5 50 f_2 file temp.histo ave running
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thermo_style custom step dt temp press etotal f_4[1][1]
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thermo 100
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