forked from lijiext/lammps
73 lines
1.2 KiB
Plaintext
73 lines
1.2 KiB
Plaintext
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# 3d metal shear simulation
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units metal
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boundary s s p
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atom_style atomic
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lattice fcc 3.52
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region box block 0 16.0 0 10.0 0 2.828427
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create_box 3 box
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orient x 1 0 0
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orient y 0 1 1
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orient z 0 -1 1
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origin 0.5 0 0
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create_atoms 1
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pair_style eam
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pair_coeff * * niu3.eam
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neighbor 0.3 bin
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neigh_modify delay 5
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region lower block INF INF INF 1.4 INF INF
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region upper block INF INF 8.6 INF INF INF
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group lower region lower
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group upper region upper
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group boundary union lower upper
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group mobile subtract all boundary
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set lower atom 2
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set upper atom 3
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# void
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#region void cylinder z 8 5 2.5 INF INF
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#delete_atoms region void
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# temp controllers
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temperature new3d mobile full
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temperature new2d mobile partial 0 1 1
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# equilibrate
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velocity mobile create 300.0 5812775 temp new3d
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fix 1 all nve
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fix 2 boundary setforce 0.0 0.0 0.0
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fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
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fix_modify 3 temp new3d
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thermo 25
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thermo_modify temp new3d
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timestep 0.001
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run 100
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# shear
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velocity upper set 1.0 0 0
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velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
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unfix 3
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fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
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fix_modify 3 temp new2d
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dump 1 all atom 10 dump.shear
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thermo 100
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thermo_modify temp new2d
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reset_timestep 0
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run 3000
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