Patching PLUMED with Nequip

[nisargjoshi10]

Hi all,

Has anyone tried patching PLUMED in LAMMPS with the pair_nequip style? I've been following LAMMPS documentation but getting
Could NOT find FFMPEG (missing: FFMPEG_EXECUTABLE) and Could NOT find BLAS (missing: BLAS_LIBRARIES) error. I've tried both CMakeBuild and Traditional make methods.

Wondering if I am missing some additional lines in my CMakeLists.txt or somewhere else. I would appreciate any suggestions to resolve this.

Thanks,
Nisarg

[anjohan]

Hi Nisarg,

These issues sound unrelated to NequIP. Could you try to compile a version of LAMMPS without NequIP to confirm this?

(And of course, make sure you actually have the modules it's complaining about. I'm guessing FFMPEG is warning, not an error.)

[nisargjoshi10]

Hi @anjohan,

Thanks for your reply. Yeah it was unrelated to NequIP, I was curious if anybody had tried and figured out a documentation for getting plumed patch with pair_nequip installation.

I figured out and posting the instructions here in case anybody needs it. The rest of the instructions for compiling LAMMPS are pretty much the same as mentioned in README. I just had to add a plumed flag and paths to some of my libraries which the code was failing to read

 cmake ../cmake -DCMAKE_PREFIX_PATH=../libtorch -DCUDNN_LIBRARY_PATH=/gscratch/pfaendtner/nisargj/codes/miniconda/envs/nequip/lib -DCUDNN_INCLUDE_PATH=/gscratch/pfaendtner/nisargj/codes/miniconda/envs/nequip/include -DMKL_INCLUDE_DIR=/gscratch/pfaendtner/nisargj/codes/miniconda/envs/nequip/include -D PKG_PLUMED=yes -DBLAS_LIBRARIES=/gscratch/pfaendtner/nisargj/codes/BLAS-3.11.0 -DFFMPEG_LIBRARIES=/gscratch/pfaendtner/nisargj/codes/ffmpeg-5.1.1-amd64-static -DLAPACK_LIBRARIES=/gscratch/pfaendtner/nisargj/codes/lapack-3.11 -DGSL_INCLUDE_DIR=/gscratch/pfaendtner/nisargj/codes/gsl-2.7.1/include -DGSL_LIBRARY=/gscratch/pfaendtner/nisargj/codes/gsl-2.7.1/lib/libgsl.so -DGSL_CBLAS_LIBRARY=/gscratch/pfaendtner/nisargj/codes/gsl-2.7.1/lib/libgslcblas.so

Only the cmake command changes here and its followed by make -j{n_proc}

Hope its helpful to others!

Cheers,
Nisarg