00db690e64
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12109 f3b2605a-c512-4ea7-a41b-209d697bcdaa
33 lines
752 B
Plaintext
33 lines
752 B
Plaintext
variable sname index ch4
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log ${sname}.nve.log
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units electron
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newton on
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boundary f f f
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atom_style electron
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read_data data.${sname}
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pair_style eff/cut 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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compute energies all pair eff/cut
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variable eke equal c_energies[1]
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variable epauli equal c_energies[2]
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variable ecoul equal c_energies[3]
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variable erres equal c_energies[4]
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thermo 1
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thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres
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min_style cg
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compute 1 all property/atom spin eradius erforce
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dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
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minimize 0 1e-6 2000 4000
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