It seems the GNU compilers are mixed with Intel MPI compilers and they are not compatible. <br /><div>Do you know how spack selects the MPI?</div><div><br /></div><div><br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, October 19, 2024 at 4:57:48 PM UTC+2 Till Hanke wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>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)</div><div><br></div>cp2k@2024.1%g...@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<br><div><br></div><div>These are the errors I get:</div><div>-- The C compiler identification is GNU 13.2.0<br>-- The CXX compiler identification is GNU 13.2.0<br>-- Detecting C compiler ABI info<br>-- Detecting C compiler ABI info - done<br>-- Check for working C compiler: /opt/spack/lib/spack/env/gcc/gcc - skipped<br>-- Detecting C compile features<br>-- Detecting C compile features - done<br>-- Detecting CXX compiler ABI info<br>-- Detecting CXX compiler ABI info - done<br>-- Check for working CXX compiler: /opt/spack/lib/spack/env/gcc/g++ - skipped<br>-- Detecting CXX compile features<br>-- Detecting CXX compile features - done<br>-- The Fortran compiler identification is GNU 13.2.0<br>-- Detecting Fortran compiler ABI info<br>-- Detecting Fortran compiler ABI info - done<br>-- Check for working Fortran compiler: /opt/spack/lib/spack/env/gcc/gfortran - skipped<br>-- Found OpenMP_C: -fopenmp (found version "4.5") <br>-- Found OpenMP_CXX: -fopenmp (found version "4.5") <br>-- Found OpenMP_Fortran: -fopenmp (found version "4.5") <br>-- Found OpenMP: TRUE (found version "4.5") <br>-- Using libxsmm for Small Matrix Multiplication<br>-- 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") <br>-- Checking for module 'libxsmmext-static'<br>-- Package 'libxsmmext-static' not found<br>-- Checking for module 'libxsmmext'<br>-- Found libxsmmext, version 1.17.0<br>-- Checking for module 'libxsmmf-static'<br>-- Package 'libxsmmf-static' not found<br>-- Checking for module 'libxsmmf'<br>-- Found libxsmmf, version 1.17.0<br>-- Found BLAS: /opt/spack/opt/spack/linux-ubuntu24.04-zen/aocc-4.2.0/amdblis-4.2-6qw5nomuo7dgchd5tufstqu7w3o7dqy4/lib/libblis.so <br>-- A library with LAPACK API found.<br>-- 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 <br>-- 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") <br>-- 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") <br>-- 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") <br>-- Found MPI: TRUE (found version "3.1") found components: C CXX Fortran <br>CMake Error at CMakeLists.txt:194 (message):<br> The listed MPI implementation does not provide the required mpi.mod<br> interface. When using the GNU compiler in combination with Intel MPI,<br> please use the Intel MPI compiler wrappers. Check the INSTALL.md for more<br> information.<br><br><br>-- Configuring incomplete, errors occurred!<br></div><div><br></div><div>anybody got an idea what went wrong there? I cant seem to get it working.</div></blockquote></div>
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