[CP2K-user] [CP2K:20794] Re: Error when trying to compile CP2K with spack at DBCSR stage

[Johann Pototschnig]

It seems the GNU compilers are mixed with Intel MPI compilers and they are 
not compatible. 
Do you know how spack selects the MPI?



On Saturday, October 19, 2024 at 4:57:48 PM UTC+2 Till Hanke wrote:

> I tried to compile cp2k on my amd based debian machine and ran into an 
> error with the dbcsr compilation. So I downloaded the the ubuntu 24 docker 
> and tried it there again. But the same error occures... The spec I used is 
> the following: (basically just spack spec cp2k)
>
> cp2k at 2024.1%g... at 13.2.0~cosma~cuda~dlaf~elpa~enable_regtests~ipo+libint~libvori+libxc+mpi~mpi_f08+openmp~pexsi~plumed~pytorch~quip~rocm~sirius~spglib~spla 
> build_system=cmake build_type=Release generator=make lmax=5 patches=10f79df 
> smm=libxsmm arch=linux-ubuntu24.04-zen
>
> These are the errors I get:
> -- The C compiler identification is GNU 13.2.0
> -- The CXX compiler identification is GNU 13.2.0
> -- Detecting C compiler ABI info
> -- Detecting C compiler ABI info - done
> -- Check for working C compiler: /opt/spack/lib/spack/env/gcc/gcc - skipped
> -- Detecting C compile features
> -- Detecting C compile features - done
> -- Detecting CXX compiler ABI info
> -- Detecting CXX compiler ABI info - done
> -- Check for working CXX compiler: /opt/spack/lib/spack/env/gcc/g++ - 
> skipped
> -- Detecting CXX compile features
> -- Detecting CXX compile features - done
> -- The Fortran compiler identification is GNU 13.2.0
> -- Detecting Fortran compiler ABI info
> -- Detecting Fortran compiler ABI info - done
> -- Check for working Fortran compiler: 
> /opt/spack/lib/spack/env/gcc/gfortran - skipped
> -- Found OpenMP_C: -fopenmp (found version "4.5") 
> -- Found OpenMP_CXX: -fopenmp (found version "4.5") 
> -- Found OpenMP_Fortran: -fopenmp (found version "4.5") 
> -- Found OpenMP: TRUE (found version "4.5")  
> -- Using libxsmm for Small Matrix Multiplication
> -- Found PkgConfig: 
> /opt/spack/opt/spack/linux-ubuntu24.04-zen/gcc-13.2.0/pkgconf-2.2.0-dmpw46qgijp2o6byqdcdhswqlk7ju5ql/bin/pkg-config 
> (found version "2.2.0") 
> -- Checking for module 'libxsmmext-static'
> --   Package 'libxsmmext-static' not found
> -- Checking for module 'libxsmmext'
> --   Found libxsmmext, version 1.17.0
> -- Checking for module 'libxsmmf-static'
> --   Package 'libxsmmf-static' not found
> -- Checking for module 'libxsmmf'
> --   Found libxsmmf, version 1.17.0
> -- Found BLAS: 
> /opt/spack/opt/spack/linux-ubuntu24.04-zen/aocc-4.2.0/amdblis-4.2-6qw5nomuo7dgchd5tufstqu7w3o7dqy4/lib/libblis.so 
>  
> -- A library with LAPACK API found.
> -- Found Python: 
> /opt/spack/opt/spack/linux-ubuntu24.04-zen/aocc-4.2.0/python-venv-1.0-vfc33uf7gasd3tc2vz5zj7plhy57qdmb/bin/python3.11 
> (found version "3.11.7") found components: Interpreter 
> -- Found MPI_C: 
> /opt/spack/opt/spack/linux-ubuntu24.04-zen/gcc-13.2.0/intel-oneapi-mpi-2021.12.1-vykyxbxai6wop6c7fn3nxxt6yh3eklyd/mpi/2021.12/lib/libmpi.so 
> (found version "3.1") 
> -- Found MPI_CXX: 
> /opt/spack/opt/spack/linux-ubuntu24.04-zen/gcc-13.2.0/intel-oneapi-mpi-2021.12.1-vykyxbxai6wop6c7fn3nxxt6yh3eklyd/mpi/2021.12/lib/libmpicxx.so 
> (found version "3.1") 
> -- Found MPI_Fortran: 
> /opt/spack/opt/spack/linux-ubuntu24.04-zen/gcc-13.2.0/intel-oneapi-mpi-2021.12.1-vykyxbxai6wop6c7fn3nxxt6yh3eklyd/mpi/2021.12/lib/libmpifort.so 
> (found version "3.1") 
> -- Found MPI: TRUE (found version "3.1") found components: C CXX Fortran 
> CMake Error at CMakeLists.txt:194 (message):
>   The listed MPI implementation does not provide the required mpi.mod
>   interface.  When using the GNU compiler in combination with Intel MPI,
>   please use the Intel MPI compiler wrappers.  Check the INSTALL.md for 
> more
>   information.
>
>
> -- Configuring incomplete, errors occurred!
>
> anybody got an idea what went wrong there? I cant seem to get it working.
>

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