52 lines
1.0 KiB
Plaintext
52 lines
1.0 KiB
Plaintext
variable sname index adamantane_ionized
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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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compute effTemp all temp/eff
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thermo 1000
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thermo_style custom step pe temp etotal press
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thermo_modify temp effTemp
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# Minimization
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min_style cg
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dump 1 all xyz 500 ${sname}.min.xyz
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compute 1 all property/atom spin eradius erforce
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dump 2 all custom 500 ${sname}.min.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3]
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min_modify line quadratic
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minimize 0.0 1.0e-5 10000 100000
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undump 1
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undump 2
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#restart timestep
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# set velocities for nve
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#velocity all create 300.0 4928459 dist uniform
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# NVE
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timestep 0.0001
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fix 1 all nve/eff
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dump 1 all xyz 1000 ${sname}.nve.xyz
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dump 2 all custom 1000 ${sname}.nve.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3]
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#restart 1000 ${sname}.nve.restart1 ${sname}.nve.restart2
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run 200000
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unfix 1
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undump 1
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undump 2
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