41 lines
1.1 KiB
Plaintext
41 lines
1.1 KiB
Plaintext
# compute stress/cylinder for a cylindrical liquid-vapor interface
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units lj
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atom_style atomic
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lattice fcc 0.8442
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region box block -10 10 -10 10 0 10
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region liquid cylinder z 0 0 5 0 10
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create_box 1 box
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create_atoms 1 region liquid
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mass 1 1.0
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velocity all create 0.65 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify every 20 delay 0 check no
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fix 1 all nvt temp 0.65 0.65 0.2
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#dump id all atom 50 dump.cylinder
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#dump 2 all image 25 image.*.jpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 3
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#dump 3 all movie 25 movie.mpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3
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fix 2 all recenter 0 0 NULL units lattice
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compute p all stress/cylinder 0 10 15 0.25
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fix 3 all ave/time 100 1 100 c_p[*] file cylinder.out mode vector
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thermo 50
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thermo_style custom step temp epair emol etotal press c_p[15][3] c_p[15][4] c_p[15][5]
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run 1000
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