forked from lijiext/lammps
43 lines
792 B
Plaintext
43 lines
792 B
Plaintext
variable sname index ch4_ionized
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log ${sname}.nvt.log
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units electron
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newton on
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boundary f f f
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atom_style electron
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read_data data.${sname}
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pair_style eff/cut 5000.0 0 0
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pair_coeff * *
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comm_modify vel yes
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# minimize
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min_style cg
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min_modify line quadratic
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minimize 0 1.0e-6 10000 100000
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# dynamics
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compute effTemp all temp/eff
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thermo 100
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thermo_style custom step etotal pe ke temp press
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thermo_modify temp effTemp
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# equilibrate
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timestep 0.001
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fix 1 all nvt/eff temp 300.0 300.0 0.1
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# the custom dump includes the radii
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compute 1 all property/atom spin eradius
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dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2]
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dump 2 all xyz 100 ${sname}.nvt.xyz
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run 1000000
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fix 2 all nve/eff
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run 1000000
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