50 lines
1.4 KiB
Plaintext
50 lines
1.4 KiB
Plaintext
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units real
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atom_style hybrid sphere bond
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lattice sc 5.0
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region box block 50 250 50 250 50 250 units box
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create_box 2 box
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region particles block 110 190 110 190 110 190 units box
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create_atoms 1 region particles
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region lid block 100 110 50 250 50 250 units box
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group mobile type 1
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set type 1 diameter 7.0
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# create_atoms 2 mesh open_box.stl meshmode bisect 4.0 units box
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create_atoms 2 mesh open_box.stl meshmode qrand 0.1 units box
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group mesh type 2
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pair_style lj/cut 8.76
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pair_coeff 1 1 0.2339 3.504
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pair_coeff 1 2 0.2339 7.008 $(7.008*2^(1.0/6.0))
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pair_coeff 2 2 0.0 1.0
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mass * 39.95
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neigh_modify exclude type 2 2
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timestep 1.0
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run 0 post no
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fix dir mobile oneway 10 lid x
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fix move mobile nve
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fix load all balance 1000 1.1 shift xyz 10 1.01 weight neigh 0.5 weight group 2 mesh 0.1 mobile 1.0
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fix rot mesh move rotate 150.0 150.0 150.0 1.0 0.0 0.0 500000.0 units box
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reset_timestep 0 time 0.0
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velocity mobile create 150.0 54634234
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compute ptemp mobile temp
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thermo_modify temp ptemp
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thermo 200
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compute ke all ke/atom
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#dump 2 all movie 200 mesh.mkv c_ke radius size 960 1440 zoom 1.5 box no 0.0 view 120 180
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#dump_modify 2 bitrate 4000 framerate 12 color orange 1.0 0.5 0.0 amap min max cf 0.0 6 min blue 0.1 fuchsia 0.2 red 0.4 orange 0.6 yellow max white
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#dump 1 all custom 500 open_box.lammpstrj id type mol x y z vx vy vz
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run 5000
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