Hi there, I am trying to compile CP2K on an HPC. First, I am loading the following modules:<br /><br />module load GCC/11.2.0 OpenMPI/4.1.1 FFTW/3.3.10 ELPA/2021.05.001 ScaLAPACK/2.1.0-fb OpenBLAS/0.3.20 imkl/2022.0.1 CMake/3.26.4<br /><br />GCC<br />OpenMPI<br />FFTW<br />ELPA<br />Scalapack<br />Openblas<br />MKL<br />CMake<br /><br />Then I am running the following script with toolchain:<br />bash install_cp2k_toolchain.sh -j 48 --mpi-mode=openmpi --math-mode=mkl --with-gcc=system --with-libint=no --with-libxsmm=no --with-hdf5=no --with-spfft=no --with-spla=no --with-cosma=no --with-gsl=no --with-intel=no --with-cmake=system --with-openmpi=system --with-fftw=system --with-mkl=system --with-openblas=system --with-elpa=system --with-scalapack=system > output.log<br /><br />This gives me errors in:<br />getarch.c:80:10: fatal error: stdio.h: No such file or directory<br />   80 | #include <stdio.h><br />      |          ^~~~~~~~~<br />compilation terminated.<br />make: *** [Makefile.prebuild:100: getarch] Error 1<br />Makefile.system:1546: Makefile.: No such file or directory<br />make: *** No rule to make target 'Makefile.'.  Stop.<br />ERROR: (/lustre/home/iff/lcarroll/CP2K/cp2k/tools/toolchain/scripts/get_openblas_arch.sh, line 50) Non-zero exit code detected.<br />ERROR: (./scripts/stage0/setup_buildtools.sh, line 67) Non-zero exit code detected.<br />/lustre/home/iff/lcarroll/CP2K/cp2k/tools/toolchain/scripts/tool_kit.sh: line 663: /lustre/home/iff/lcarroll/CP2K/cp2k/tools/toolchain/install/libxc-6.2.2/install_successful: No such file or directory<br />/lustre/home/iff/lcarroll/CP2K/cp2k/tools/toolchain/scripts/tool_kit.sh: line 663: /lustre/home/iff/lcarroll/CP2K/cp2k/tools/toolchain/install/COSMA-2.6.6/install_successful: No such file or directory<br />/lustre/home/iff/lcarroll/CP2K/cp2k/tools/toolchain/scripts/tool_kit.sh: line 663: /lustre/home/iff/lcarroll/CP2K/cp2k/tools/toolchain/install/gsl-2.7/install_successful: No such file or directory<br />/lustre/home/iff/lcarroll/CP2K/cp2k/tools/toolchain/scripts/tool_kit.sh: line 663: /lustre/home/iff/lcarroll/CP2K/cp2k/tools/toolchain/install/hdf5-1.14.2/install_successful: No such file or directory<br />/lustre/home/iff/lcarroll/CP2K/cp2k/tools/toolchain/scripts/tool_kit.sh: line 663: /lustre/home/iff/lcarroll/CP2K/cp2k/tools/toolchain/install/SpFFT-1.1.0/install_successful: No such file or directory<br /><br />It then fails to install libxc, cosma, gsl, hdf5, spfft.<br /><br />Why is it even trying to install these when I stated not to use it? or does --with-cosma=no mean something else?<br /><br />I can imagine that these errors alone is what's causing the make of local.psmp to fail.

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