[CP2K-user] [CP2K:20787] Error when trying to compile CP2K with spack at DBCSR stage

[Till Hanke]

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%gcc 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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