30 lines
683 B
Plaintext
30 lines
683 B
Plaintext
# Define unit set and class of atomic model
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units metal
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atom_style molecular
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# BC
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boundary p p s
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# read config
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read_data data.C
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# potential
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pair_style hybrid/overlay drip rebo
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pair_coeff * * drip C.drip C
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pair_coeff * * rebo CH.rebo C
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compute peratom all pe/atom
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# set what thermodynamic information to print to log
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thermo 10 # print every 1 timestep
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# set what information to write to dump file
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dump id all custom 1 lammps.dump id type x y z fx fy fz c_peratom
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dump_modify id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e"
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dump_modify id sort id
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# minimize energy
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minimize 1.0e-15 1.0e-15 100 100
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