53 lines
971 B
Plaintext
53 lines
971 B
Plaintext
# Demonstrate MLIAP interface to HIPNN InP potential
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# Initialize simulation
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variable nsteps index 100
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variable nrep equal 4
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variable a equal 5.83
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units metal
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# generate the box and atom positions using a FCC lattice
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variable nx equal ${nrep}
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variable ny equal ${nrep}
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variable nz equal ${nrep}
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boundary p p p
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lattice diamond $a
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 2 box
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create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2
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mass 1 114.76
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mass 2 30.98
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# choose potential
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include InP.hippynn.mliap.unified
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#dump 4 all custom 1 forces.xyz fx fy fz
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#dump 3 all movie 1 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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# Setup output
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thermo 10
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thermo_modify norm yes
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# Set up NVE run
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timestep 0.5e-3
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neighbor 1.0 bin
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neigh_modify once no every 1 delay 0 check yes
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# Run MD
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velocity all create 300.0 4928459 loop geom
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fix 1 all nve
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run ${nsteps}
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