forked from lijiext/lammps
26 lines
552 B
Plaintext
26 lines
552 B
Plaintext
# ---------- Initialize Simulation ---------------------
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clear
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units metal
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dimension 3
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boundary p p p
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atom_style atomic
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read_data Ni_Mo.data
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#change_box all x scale 0.9 y scale 0.9 z scale 0.9
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pair_style mliap model linear Ni_Mo.mliap.model descriptor so3 Ni_Mo.mliap.descriptor
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pair_coeff * * Mo Ni
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variable e equal pe
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variable N equal count(all)
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thermo_style custom pe pxx pyy pzz pxy pxz pyz
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thermo 1
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# dump 1 all custom 1 dump.myforce.* id type fx fy fz
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velocity all create 300.0 4928459 loop geom
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fix 1 all nve
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run 3
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