pair_allegro Compilation Error when compiling with libtorch binary

[maxsw02]

Hi Everyone,

I am trying to compile pair_allegro with the LAMMPS package using the following commands:

./patch_lammps.sh ../lammps-allegro/

cd ../lammps-allegro/

mkdir allegro_build

cd allegro_build/

cmake ../cmake -DCMAKE_PREFIX_PATH=/home/max/Desktop/libtorch -DMKL_INCLUDE_DIR=python -c "import sysconfig;from pathlib import Path;print(Path(sysconfig.get_paths()["include"]).parent)" -DPKG_OPENMP=on

make -j 8
``

After the last command I get the following compile error resulting from the pair_allegro.cpp code.

For some more background information, to get MKL, I used conda install mkl-include, and for the libtorch library, I downloaded a binary version. I did this because I do not have GPU in my computer thus I do not have CUDA. I am using the latest stable version of lammps. I am unsure if this because of a bug, the wrong version of LAMMPS, or does pair_allegro need CUDA. Any suggestions would be much appreciated.

Sincerely,
Max

[anjohan]

Hi Max,

pair_allegro assumes that LAMMPS is being built with MPI support, and it looks like MPI was not detected.