62 lines
1.2 KiB
Plaintext
62 lines
1.2 KiB
Plaintext
# Gay-Berne benchmark
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# biaxial ellipsoid mesogens in isotropic phase
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# shape: 2 1.5 1
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# cutoff 4.0 with skin 0.8
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# NPT, T=2.4, P=8.0
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package intel * mixed balance $b
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package omp *
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suffix $s
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processors * * * grid numa
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variable x index 4
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variable y index 2
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variable z index 2
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variable i equal $x*32
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variable j equal $y*32
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variable k equal $z*32
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units lj
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atom_style ellipsoid
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# creation
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lattice sc 0.22
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region box block 0 $i 0 $j 0 $k
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create_box 1 box
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create_atoms 1 box
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# read_data data.gb
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set type 1 mass 1.5
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set type 1 shape 1 1.5 2
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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 1
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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 1.0 3.0 1.0 4.0
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pair_coeff 1 1 1.0 1.0 1.0 0.5 0.2 1.0 0.5 0.2
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neighbor 0.8 bin
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timestep 0.002
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thermo 300
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# equilibration run
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fix 1 all npt/asphere temp 2.4 2.4 0.1 iso 5.0 8.0 0.1
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compute_modify 1_temp extra ${dof}
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run 210
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thermo 100
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reset_timestep 0
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unfix 1
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fix 1 all nve/asphere
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run 10
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run 50
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