38 lines
804 B
Plaintext
38 lines
804 B
Plaintext
variable sname index Li-dendritic
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units electron
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newton on
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boundary p p p
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atom_style electron
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read_data data.${sname}
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#read_restart ${sname}.min.restart2
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pair_style eff/cut 50.112
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pair_coeff * *
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comm_modify vel yes
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compute effTemp all temp/eff
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thermo 10
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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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compute 1 all property/atom spin eradius
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dump 1 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z
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dump 2 all xyz 10 ${sname}.min.xyz
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restart 10 ${sname}.nve.restart1 ${sname}.nve.restart2
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#min_style cg
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#min_modify line quadratic dmax 2.0
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#minimize 0.0 1.0e-5 10000 100000
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velocity all create 300.0 4928459 rot yes dist gaussian
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fix 1 all nve/eff
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run 100
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