Error compiling LAMMPS-MACE

[sebastianecheverrir]

I am getting the following error when trying to install MACE -LAMMPS, the CPU version:,

CMake Error in CMakeLists.txt:
  Imported target "torch" includes non-existent path

    "MKL_INCLUDE_DIR-NOTFOUND"

  in its INTERFACE_INCLUDE_DIRECTORIES.

I have followed the instructions available in the documentation

Here is the full output, where information about the OS and the compiler can also be seen:

cmake -DCMAKE_INSTALL_PREFIX=$(pwd)       -DBUILD_MPI=ON       -DBUILD_OMP=ON       -DPKG_OPENMP=ON       -DPKG_ML-MACE=ON       -DCMAKE_PREFIX_PATH=$(pwd)/../../libtorch       ../cmake
-- Running check for auto-generated files from make-based build system
-- Running in virtual environment: /home/sebastian/.venv/MACE
   Setting Python interpreter to: /home/sebastian/.venv/MACE/bin/python
-- Generating style headers...
-- Generating package headers...
-- Generating lmpinstalledpkgs.h...
-- The following tools and libraries have been found and configured:
 * Git
 * MPI
 * OpenMP
 * Threads
 * Caffe2
 * Torch
 * ClangFormat (required version >= 8.0)

-- <<< Build configuration >>>
   LAMMPS Version:   20230328
   Operating System: Linux Linux 21.2
   CMake Version:    3.22.1
   Build type:       RelWithDebInfo
   Install path:     /home/sebastian/Documents/MACE/lammps/build
   Generator:        Unix Makefiles using /usr/bin/gmake
-- Enabled packages: ML-MACE;OPENMP
-- <<< Compilers and Flags: >>>
-- C++ Compiler:     /usr/bin/c++
      Type:          GNU
      Version:       11.4.0
      C++ Flags:     -D_GLIBCXX_USE_CXX11_ABI=0 -O2 -g -DNDEBUG
      Defines:       LAMMPS_SMALLBIG;LAMMPS_MEMALIGN=64;LAMMPS_OMP_COMPAT=4;LAMMPS_GZIP;LAMMPS_FFMPEG;LMP_OPENMP
-- <<< Linker flags: >>>
-- Executable name:  lmp
-- Static library flags:    
-- <<< MPI flags >>>
-- MPI_defines:      MPICH_SKIP_MPICXX;OMPI_SKIP_MPICXX;_MPICC_H
-- MPI includes:     /usr/lib/x86_64-linux-gnu/openmpi/include;/usr/lib/x86_64-linux-gnu/openmpi/include/openmpi
-- MPI libraries:    /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi_cxx.so;/usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so;
-- Configuring done
CMake Error in CMakeLists.txt:
  Imported target "torch" includes non-existent path

    "MKL_INCLUDE_DIR-NOTFOUND"

  in its INTERFACE_INCLUDE_DIRECTORIES.  Possible reasons include:

  * The path was deleted, renamed, or moved to another location.

  * An install or uninstall procedure did not complete successfully.

  * The installation package was faulty and references files it does not
  provide.



CMake Error in CMakeLists.txt:
  Target "lammps" contains relative path in its
  INTERFACE_INCLUDE_DIRECTORIES:

    "MKL_INCLUDE_DIR-NOTFOUND"


-- Generating done
CMake Generate step failed.  Build files cannot be regenerated correctly.

Where could the problem be?

[sebastianecheverrir]

The path of the installation of MKL was not recognised automatically by cmake.

Changing the following line in the file lammps/build/CMakeCache.txt fixed the issue:
MKL_INCLUDE_DIR:PATH=/opt/intel/oneapi/dnnl/2024.0/include

[wcwitt]

Great. Alternatively, I believe you could have added something like

      -D MKL_INCLUDE_DIR=/opt/intel/oneapi/dnnl/2024.0/include  \

to the cmake call