forked from lijiext/lammps
51 lines
1.1 KiB
Plaintext
51 lines
1.1 KiB
Plaintext
variable sname index h2
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log ${sname}.spe.log
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units electron
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newton on
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boundary p p p
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atom_style electron
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read_data data.${sname}
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pair_style eff/cut 6.447968 pressure/evirials
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pair_coeff * *
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comm_modify vel yes
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min_style cg
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min_modify line quadratic
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minimize 0 1.0e-6 1000 2000
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region part block INF 2.0 INF 2.0 INF 5.0 units box
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group sub id < 32
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compute effTemp all temp/eff
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compute effPress all pressure effTemp
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compute regionT sub temp/region/eff part
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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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thermo 100
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thermo_style custom step etotal pe ke temp press v_press c_regionT
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thermo_modify temp effTemp press effPress
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#velocity all create 300.0 4928459 rot yes dist gaussian
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fix 3 all temp/rescale/eff 10 0.0 300.0 0.02 1.0
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fix 1 all nve/eff
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run 10000
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unfix 3
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#compute 1 all property/atom spin eradius
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#fix 1 all npt/eff temp 3000.0 3000.0 0.1 iso 1e7 1e7 1.0 drag 0.5
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#dump 1 all custom 100 dump.file id type q c_1[1] c_1[2] x y z
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#fix 1 all nve/eff
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run 100000
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