forked from lijiext/lammps
31 lines
501 B
Plaintext
31 lines
501 B
Plaintext
variable sname index ch4_ionized
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log ${sname}.nve.log
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units electron
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newton on
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boundary f f f
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atom_style hybrid charge electron
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read_data data.${sname}
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pair_style eff/cut 1000.0
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pair_coeff * *
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communicate single vel yes
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thermo 200
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thermo_style custom step pe temp press
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# NVE
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timestep 0.005
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fix 1 all nve/eff
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dump 1 all custom 200 ${sname}.nve.lammpstrj id type x y z spin radius
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dump 2 all xyz 200 ${sname}.nve.xyz
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run 100000
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unfix 1
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undump 1
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undump 2
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