39 lines
828 B
Plaintext
39 lines
828 B
Plaintext
package gpu force 0 0 1
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newton off
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units lj
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atom_style ellipsoid
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lattice sc 0.02
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region box block 0 10 0 10 0 10
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create_box 2 box
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create_atoms 1 box
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set group all type/fraction 2 0.5 14992
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set type 1 mass 1.0
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set type 2 mass 1.5
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set type 1 shape 1 1 1
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set type 2 shape 1 1 3
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set group all quat/random 982381
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compute rot all temp/asphere
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group spheroid type 2
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variable dof equal count(spheroid)+3
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compute_modify rot extra ${dof}
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velocity all create 2.4 41787 loop geom
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pair_style gayberne/gpu 1.0 3.0 1.0 7.0
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pair_coeff 1 1 3.0 1.0 0 0 0 0 0 0
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pair_coeff 1 2 3.0 1.0 3.0 3.0 3.0 1.0 1.0 0.2
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pair_coeff 2 2 1.0 1.0 1.0 1.0 0.2 1.0 1.0 0.2
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neighbor 0.8 bin
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neigh_modify delay 4 every 4
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timestep 0.002
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thermo 5
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fix 1 all npt/asphere temp 2.4 2.4 0.5 iso 0.0 8.0 0.5
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compute_modify 1_temp extra ${dof}
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run 20
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