51 lines
1.0 KiB
Plaintext
51 lines
1.0 KiB
Plaintext
# 3d Lennard-Jones melt
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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 0 10 0 10 0 10
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create_box 1 box
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create_atoms 1 box
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mass 1 1.0
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velocity all create 1.44 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 delay 0 every 20 check no
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fix 1 all nve
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# load balancing
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comm_style tiled
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fix 100 all balance 100 0.9 rcb
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# fix ave/grid
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fix ave all ave/grid 10 10 100 5 5 5 vx vy vz
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# dump grid
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compute ave all property/grid 5 5 5 id ix iy
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#dump ave all grid 100 tmp.dump.3d &
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# c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*]
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#dump_modify ave sort 1
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#dump vtk1 all grid/vtk 100 tmp.dump1.3d.*.vtr f_ave:grid:count
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#dump vtk2 all grid/vtk 100 tmp.dump2.3d.*.vtr f_ave:grid:data[*]
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#dump 10 all image 100 tmp.image.*.3d.png type type &
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# grid f_ave:grid:count view 60 -30 shiny 0.0 &
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# subbox yes 0.01
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# run
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thermo 100
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run 500
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