forked from lijiext/lammps
68 lines
1.9 KiB
Plaintext
68 lines
1.9 KiB
Plaintext
# Big colloid particles and small LJ particles
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units lj
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atom_style sphere
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dimension 2
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lattice sq 0.1
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region box block 0 60 0 60 -0.5 0.5
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create_box 5 box
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create_atoms 1 box
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#Roughly equally partition atoms between types 1-4
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set group all type/fraction 2 0.500 23984
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set group all type/fraction 3 0.333 43684
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set group all type/fraction 4 0.250 87811
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# remove two spheres of small particles and add large particles in the voids
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region sphere1 sphere 60.0 60.0 0.0 30.0 units box
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region sphere2 sphere 130.0 130.0 0.0 30.0 units box
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delete_atoms region sphere1
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delete_atoms region sphere2
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create_atoms 5 single 60.0 60.0 0.0 units box
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create_atoms 5 single 130.0 130.0 0.0 units box
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set type 1 mass 400
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set type 2 mass 1
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velocity all create 1.44 87287 loop geom
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# multi neighbor and comm for efficiency
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neighbor 1 multi #multi/old
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neigh_modify delay 0 collection/type 2 1*4 5
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comm_modify mode multi reduce/multi #multi/old
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# colloid potential
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pair_style colloid 20.0
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pair_coeff * * 144.0 1.0 0.0 0.0 3.0
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pair_coeff 1 5 75.4 1.0 0.0 20.0 14.0
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pair_coeff 2 5 75.4 1.0 0.0 20.0 14.0
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pair_coeff 3 5 75.4 1.0 0.0 20.0 14.0
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pair_coeff 4 5 75.4 1.0 0.0 20.0 14.0
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pair_coeff 5 5 39.5 1.0 20.0 20.0 30.0
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fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 &
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mtk no pchain 0 tchain 1
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fix 2 all enforce2d
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#dump 1 all atom 1000 dump.colloid
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#dump 2 all image 1000 image.*.jpg type type &
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# zoom 1.5 center d 0.5 0.5 0.5
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#dump_modify 2 pad 5 adiam 1 5.0 adiam 2 1.5
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#dump 3 all movie 1000 movie.mpg type type &
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# zoom 1.5 center d 0.5 0.5 0.5
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#dump_modify 3 pad 5 adiam 1 5.0 adiam 2 1.5
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thermo_style custom step temp epair etotal press vol
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thermo 100
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timestep 0.005
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run 2000
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