diff --git a/examples/mliap/README b/examples/mliap/README index cbe33f4c07..070ce86bfd 100644 --- a/examples/mliap/README +++ b/examples/mliap/README @@ -151,21 +151,6 @@ or in parallel: The resultant log.lammps output should be identical to that generated by in.melt and in.mliap.unified.lj.Ar. -in.mliap.unified.hippynn.Al ---------------------------- - -Demonstrate ML-IAP interface to HIPNN Al potential. Requires the HIPNN code. - -in.mliap.unified.hippynn.Al.ghostneigh --------------------------------------- - -Demonstrate ML-IAP interface to HIPNN Al potential with ghost neighbors. Requires the HIPNN code. - -in.mliap.unified.hippynn.InP ----------------------------- - -Demonstrate ML-IAP interface to HIPNN InP potential. Requires the HIPNN code. - in.mliap.so3.Ni_Mo ------------------ diff --git a/examples/mliap/in.mliap.unified.hippynn.Al b/examples/mliap/in.mliap.unified.hippynn.Al deleted file mode 100644 index 4efcba8b37..0000000000 --- a/examples/mliap/in.mliap.unified.hippynn.Al +++ /dev/null @@ -1,57 +0,0 @@ -# Demonstrate MLIAP interface to HIPNN Al potential -# Example taken from https://github.com/lanl/hippynn - -# 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 mliap_unified_hippynn_Al.pt 0 -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 - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -#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} - diff --git a/examples/mliap/in.mliap.unified.hippynn.Al.ghostneigh b/examples/mliap/in.mliap.unified.hippynn.Al.ghostneigh deleted file mode 100644 index 7dfc982cbc..0000000000 --- a/examples/mliap/in.mliap.unified.hippynn.Al.ghostneigh +++ /dev/null @@ -1,63 +0,0 @@ -# Demonstrate MLIAP interface to HIPNN Al potential -# Example taken from https://github.com/lanl/hippynn - -# 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 ${nz} -create_box 1 box -create_atoms 1 box - -mass 1 26.981 - -# choose potential - -pair_style mliap unified mliap_unified_hippynn_Al_multilayer.pt 1 -pair_coeff * * Al - -# Setup output - -compute eatom all pe/atom -compute energy all reduce sum c_eatom - -compute satom all stress/atom NULL -compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] -variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) - -thermo_style custom step temp epair c_energy etotal press v_press -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -variable ninteractions equal 2 -variable cutdist equal 7.5 -variable skin equal 1.0 -variable commcut equal (${ninteractions}*${cutdist})+${skin} - -timestep 0.5e-3 -neighbor ${skin} 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} - diff --git a/examples/mliap/in.mliap.unified.hippynn.InP b/examples/mliap/in.mliap.unified.hippynn.InP deleted file mode 100644 index 0cba7f2416..0000000000 --- a/examples/mliap/in.mliap.unified.hippynn.InP +++ /dev/null @@ -1,55 +0,0 @@ -# Demonstrate MLIAP interface to HIPNN InP potential -# Example taken from https://github.com/lanl/hippynn - -# 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 mliap_unified_hippynn_InP.pt -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 - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps}