diff --git a/examples/mliap/InP.hippynn.mliap.unified b/examples/mliap/InP.hippynn.mliap.unified deleted file mode 100644 index cdd47d2ef7..0000000000 --- a/examples/mliap/InP.hippynn.mliap.unified +++ /dev/null @@ -1,5 +0,0 @@ -# Definition of HIPNN potential - -# Specify MLIAP Unified pair style -pair_style mliap unified mliap_unified_hippynn_InP.pkl -pair_coeff * * In P diff --git a/examples/mliap/in.mliap.unified.hippynn.InP b/examples/mliap/in.mliap.unified.hippynn.InP index ca1ebef23d..26fce32e19 100644 --- a/examples/mliap/in.mliap.unified.hippynn.InP +++ b/examples/mliap/in.mliap.unified.hippynn.InP @@ -25,7 +25,9 @@ mass 2 30.98 # choose potential -include InP.hippynn.mliap.unified +# Specify MLIAP Unified pair style +pair_style mliap unified ../../../hippynn/examples/mliap_unified_hippynn_InP.pkl +pair_coeff * * In P #dump 4 all custom 1 forces.xyz fx fy fz diff --git a/examples/mliap/in.mliap.unified.hippynn.InP.ghostneigh b/examples/mliap/in.mliap.unified.hippynn.InP.ghostneigh new file mode 100644 index 0000000000..33ae030211 --- /dev/null +++ b/examples/mliap/in.mliap.unified.hippynn.InP.ghostneigh @@ -0,0 +1,60 @@ +# Demonstrate MLIAP interface to HIPNN InP potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 5.83 +units metal + +# generate the box and atom positions using a FCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice diamond $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 2 box +create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 + +mass 1 114.76 +mass 2 30.98 + +# choose potential + +# Specify MLIAP Unified pair style +pair_style mliap unified ghostneigh ../../../hippynn/examples/mliap_unified_hippynn_InP.pkl +pair_coeff * * In P + +#dump 4 all custom 1 forces.xyz fx fy fz + +#dump 3 all movie 1 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +variable ninteractions equal 2 +variable cutdist equal 7.5 +variable skin equal 1.0 +variable commcut equal (${ninteractions}*${cutdist})+${skin} + +timestep 0.5e-3 +neighbor ${skin} bin +neigh_modify once no every 1 delay 0 check yes +comm_modify cutoff ${commcut} + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps}