41 lines
942 B
Plaintext
41 lines
942 B
Plaintext
variable sname index ch4
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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 100.0
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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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compute 1 all property/atom spin eradius
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#dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z
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min_modify line quadratic dmax 0.1
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minimize 0 1.0e-6 1000 10000
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# Dynamics
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compute effTemp all temp/eff
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thermo 1000
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thermo_style custom step pe temp press
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thermo_modify temp effTemp
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velocity all create 300.0 4928459 dist gaussian rot yes mom yes
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timestep 0.005
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fix 1 all nve/eff
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# the custom dump includes the radii
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#dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z
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#dump 3 all xyz 1000 ${sname}.nve.xyz
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run 100000
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