forked from lijiext/lammps
59 lines
1.5 KiB
Plaintext
59 lines
1.5 KiB
Plaintext
variable sname index Li.ang
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log ${sname}.spe.log
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units real
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newton on
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boundary p p p
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dielectric 1.0
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atom_style electron
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read_data data.${sname}
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#read_restart ${sname}.min.restart
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pair_style eff/cut 11.049221 limit/eradius pressure/evirials
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pair_coeff * *
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comm_modify vel yes
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neigh_modify one 2000 page 20000
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compute peratom all stress/atom NULL
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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 ecoul equal c_energies[3]
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variable erres equal c_energies[4]
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thermo 100
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thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres press v_press temp
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thermo_modify temp effTemp press effPress flush yes
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#min_style cg
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#minimize 0 1e-6 100 1000
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#write_restart ${sname}.min.restart
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timestep 0.005
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velocity all create 10.0 4928459 rot yes mom yes dist gaussian
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fix 0 all temp/rescale/eff 1 10.0 3000.0 0.05 1.0
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#fix 0 all langevin/eff 3000.0 3000.0 10.0 699483
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fix 1 all nve/eff
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run 1000
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unfix 0
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unfix 1
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fix 1 all nvt/eff temp 3000.0 3000.0 100.0
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compute 1 all property/atom spin eradius ervel
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dump 1 all custom 1000 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z vx vy vz c_1[3]
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run 100000
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