33 lines
694 B
Plaintext
Executable File
33 lines
694 B
Plaintext
Executable File
variable sname index lishock
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units electron
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newton on
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boundary s p p
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atom_style hybrid charge electron
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read_data data.${sname}
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#read_restart ${sname}.nve.restart1
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pair_style eff/cut 12.528
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pair_coeff * *
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communicate single vel yes
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timestep 0.005
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fix 1 all nve/eff
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thermo 1000
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thermo_style custom step etotal temp press
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restart 1000 ${sname}.nve.restart1 ${sname}.nve.restart2
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compute peatom all pe/atom
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compute keatom all ke/atom/eff
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dump 1 all custom 1000 ${sname}.nve.lammpstrj id type x y z spin radius vx vy vz vr c_keatom c_peatom
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run 1500000
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unfix 1
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undump 1
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