2010-08-20 08:22:52 +08:00
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# Pure Cu crystal, structure created by LAMMPS, qeq off
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units metal
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atom_style charge
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dimension 3
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boundary p p p
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lattice fcc 3.615
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region box block 0 4 0 4 0 4
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create_box 1 box
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create_atoms 1 box
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mass 1 63.54
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pair_style comb
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2010-08-31 04:47:47 +08:00
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pair_coeff * * ffield.comb Cu
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2010-08-20 08:22:52 +08:00
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neighbor 0.5 bin
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neigh_modify every 1 delay 1 check yes
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fix 1 all nve
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timestep 0.00020
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thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
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thermo_modify norm yes
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velocity all create 10.1 2398378
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thermo 1
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2012-01-13 03:03:12 +08:00
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#dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz
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#dump_modify 1 append yes element Cu
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2014-01-08 05:29:23 +08:00
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#dump 2 all image 10 image.*.jpg element element &
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2012-01-13 03:03:12 +08:00
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# axes yes 0.8 0.02 view 60 -30
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2014-01-08 05:29:23 +08:00
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#dump_modify 2 pad 2 element Cu
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#dump 3 all movie 10 movie.mpg element element &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 2 element Cu
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2012-01-13 03:03:12 +08:00
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2010-08-20 08:22:52 +08:00
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run 10
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