55 lines
1.1 KiB
AL
55 lines
1.1 KiB
AL
# Demonstrate MLIAP interface to HIPNN Al 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 4.05
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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 fcc $a
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 1 box
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create_atoms 1 box
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# choose potential
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pair_style mliap unified ../../../hippynn/examples/mliap_unified_hippynn_Al.pt 0
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pair_coeff * * Al
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# Setup output
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compute eatom all pe/atom
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compute energy all reduce sum c_eatom
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compute satom all stress/atom NULL
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compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
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variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
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thermo_style custom step temp epair c_energy etotal press v_press
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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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#dump 4 all custom 1 forces.xyz fx fy fz
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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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