forked from lijiext/lammps
37 lines
863 B
Plaintext
37 lines
863 B
Plaintext
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# 3d Lennard-Jones melt
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#
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# This example requires that the KIM Portable Model (PM)
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# SW_StillingerWeber_1985_Si__MO_405512056662_005
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# is installed. This can be done with the command
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# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
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# Or, see https://openkim.org/doc/obtaining-models for alternative options.
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#
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variable x index 1
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variable y index 1
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variable z index 1
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variable xx equal 20*$x
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variable yy equal 20*$y
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variable zz equal 20*$z
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kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real
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lattice fcc 4.4300
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region box block 0 ${xx} 0 ${yy} 0 ${zz}
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create_box 1 box
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create_atoms 1 box
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kim_interactions Si
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mass 1 39.95
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velocity all create 200.0 232345 loop geom
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
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run 100
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