42 lines
1.1 KiB
Plaintext
42 lines
1.1 KiB
Plaintext
# compute stress/cartesian for a flat liquid-vapor interface
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units lj
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atom_style atomic
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processors * * 1
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lattice fcc 0.8442
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region box block 0 10 0 10 0 30
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region liquid block 0 10 0 10 10 20
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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 0.7 0.7 0.2
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#dump id all atom 50 dump.flat
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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 NULL NULL 15 units lattice
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compute p1 all stress/cartesian z 0.5 NULL 0
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fix 3 all ave/time 100 1 100 c_p1[*] file flat.out mode vector
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thermo 50
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thermo_style custom step temp epair emol etotal press c_p1[50][3] c_p1[50][4] c_p1[50][5] c_p1[50][6] c_p1[50][7] c_p1[50][8]
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run 1000
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