53 lines
1.1 KiB
Plaintext
53 lines
1.1 KiB
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.restart
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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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compute effPress all pressure effTemp
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thermo 10
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thermo_style custom step pe temp press
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thermo_modify temp effTemp press effPress
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print "Starting minimizer"
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min_style cg
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compute 1 all property/atom spin eradius
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#dump 1 all custom 100 ${sname}.min.lammpstrj id type x y z q c_1[1] c_1[2]
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#dump 2 all xyz 100 ${sname}.min.xyz
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min_modify line quadratic dmax 0.05
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minimize 0 1.0e-7 100 100
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write_restart ${sname}.min.restart
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#undump 1
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#undump 2
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# NVT
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reset_timestep 0
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timestep 0.005
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print "Starting nvt"
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fix 1 all nvt/eff temp 300.0 300.0 0.1
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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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restart 100 ${sname}.nvt.restart1 ${sname}.nvt.restart2
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run 100
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undump 1
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undump 2
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