47 lines
1.2 KiB
Plaintext
47 lines
1.2 KiB
Plaintext
variable sname index Li.bohr
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log ${sname}.spe.log
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units electron
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newton off
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boundary p p p
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dielectric 1.0
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atom_style electron
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read_data data.${sname}
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pair_style eff/cut 20.88 1 1
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pair_coeff * *
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communicate single vel yes
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neigh_modify one 2000 page 20000
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compute peratom all stress/atom
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compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
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variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
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compute effTemp all temp/eff
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compute effPress all pressure effTemp
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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 estatics equal c_energies[3]
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variable errestrain equal c_energies[4]
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thermo 10
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thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain press v_press temp
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thermo_modify temp effTemp press effPress
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min_style cg
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minimize 0 1e-6 100 2000
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fix 0 all temp/rescale/eff 1 0.0 3000.0 0.02 0.5
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fix 1 all npt/eff temp 3000.0 3000.0 0.1 iso 1e7 1e7 1.0
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dump 1 all custom 100 ${sname}.spe.lammpstrj id type q spin eradius x y z
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run 1000
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