forked from lijiext/lammps
49 lines
1.0 KiB
Plaintext
49 lines
1.0 KiB
Plaintext
variable sname index h2bulk
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log ${sname}.npt.log
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units electron
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newton on
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boundary p p p
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atom_style electron
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read_data data.${sname}
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pair_style eff/cut 30.627847
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pair_coeff * *
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neigh_modify one 20000 page 200000
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comm_modify vel yes
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compute effTemp all temp/eff
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thermo 100
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thermo_style custom step pe temp press vol
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thermo_modify temp effTemp
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# structure minimization
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dump 1 all xyz 1 ${sname}.min.xyz
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min_style cg
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minimize 0 1.0e-4 1 10000
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undump 1
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# create initial velocities according to temp, w/out e radial dof
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velocity all create 20000.0 4928459 rot yes dist gaussian
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# npt
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fix 1 all npt/eff temp 20000.0 20000.0 1.0 iso 1e9 1e9 1.0
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variable density equal 11.2058851*mass(all)
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thermo_style custom step pe temp press vol v_density
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thermo_modify temp effTemp
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dump 2 all xyz 10000 ${sname}.npt.xyz
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compute 1 all property/atom spin eradius
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dump 3 all custom 10000 ${sname}.npt.lammpstrj id type x y z c_1[1] c_1[2]
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run 10000000
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unfix 1
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undump 2
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undump 3
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