forked from lijiext/lammps
55 lines
1.2 KiB
Plaintext
55 lines
1.2 KiB
Plaintext
# 3d Lennard-Jones melt
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units lj
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atom_style atomic
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processors * 1 1
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lattice fcc 0.8442
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region box block 0 10 0 10 0 10
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create_box 3 box
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create_atoms 1 box
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mass * 1.0
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region long block 3 6 0 10 0 10
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set region long type 2
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velocity all create 1.0 87287
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.0 2.5
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pair_coeff * 2 1.0 1.0 5.0
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neighbor 0.3 bin
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neigh_modify every 2 delay 4 check yes
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fix p all property/atom d_WEIGHT
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compute p all property/atom d_WEIGHT
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fix 0 all balance 50 1.0 shift x 10 1.0 &
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weight time 1.0 weight store WEIGHT
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variable maximb equal f_0[1]
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variable iter equal f_0[2]
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variable prev equal f_0[3]
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variable final equal f_0
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#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
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fix 1 all nve
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#dump id all atom 50 dump.melt
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#dump id all custom 50 dump.lammpstrj id type x y z c_p
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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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thermo 50
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run 500
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run 500
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fix 0 all balance 50 1.0 shift x 5 1.0 &
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weight neigh 0.5 weight time 0.66 weight store WEIGHT
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run 500
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run 500
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