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