lammps/examples/PACKAGES/pod/README.md

Compile LAMMPS/POD

Go to lammps directory and build with the POD package:

cd path/to/lammps
mkdir build
cd build
cmake -C ../cmake/presets/basic.cmake -D PKG_ML-POD=on ../cmake
cmake --build .

Compile LAMMPS/POD with Kokkos

cmake -C ../cmake/presets/basic.cmake -C ../cmake/presets/kokkos-cuda.cmake -D PKG_ML-POD=on ../cmake

Fit a POD potential for Tantalum

Go to lammps/examples/PACKAGES/pod/Ta directory and run

lmp -in Ta_fit.pod

This creates Ta_coefficients.pod for the linear model, which we can use to run MD with

lmp -in Ta_mdrun.pod

Fit a POD potential for Indium Phosphide

Go to lammps/examples/PACKAGES/pod/InP directory and run

lmp -in InP_fit.pod

This creates InP_coefficients.pod for the linear model, which we can use to run MD with

lmp -in InP_mdrun.pod

Examples for other materials

See https://github.com/cesmix-mit/pod-examples