diff --git a/examples/mliap/in.mliap.unified.hippynn.Al b/examples/mliap/in.mliap.unified.hippynn.Al index e5c9496360..02af7ababa 100644 --- a/examples/mliap/in.mliap.unified.hippynn.Al +++ b/examples/mliap/in.mliap.unified.hippynn.Al @@ -24,7 +24,7 @@ mass 1 26.981 # choose potential -pair_style mliap unified mliap_unified_hippynn_Al.pkl +pair_style mliap unified ../../../hippynn/examples/mliap_unified_hippynn_Al.pkl pair_coeff * * Al # Setup output diff --git a/examples/mliap/in.mliap.unified.hippynn.Al.ghostneigh b/examples/mliap/in.mliap.unified.hippynn.Al.ghostneigh new file mode 100644 index 0000000000..dcaa4d2155 --- /dev/null +++ b/examples/mliap/in.mliap.unified.hippynn.Al.ghostneigh @@ -0,0 +1,62 @@ +# Demonstrate MLIAP interface to HIPNN Al potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 4.05 +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 fcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 26.981 + +# choose potential + +pair_style mliap unified ghostneigh ../../../hippynn/examples/mliap_unified_hippynn_Al.pkl +pair_coeff * * Al + +# Setup output + +compute eatom all pe/atom +compute energy all reduce sum c_eatom + +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp epair c_energy etotal press v_press +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +variable ninteractions equal 2 +variable cutdist equal 7.5 +variable skin equal 1.0 +variable commcut equal (${ninteractions}*${cutdist})+${skin} + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes +comm_modify cutoff ${commcut} + +#dump 4 all custom 1 forces.xyz fx fy fz + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +