[CP2K-user] [CP2K:20488] Issues Compiling CP2K on HPC

[Lenard Carroll]

Hi there, I am trying to compile CP2K on an HPC. First, I am loading the 
following modules:

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

GCC
OpenMPI
FFTW
ELPA
Scalapack
Openblas
MKL
CMake

Then I am running the following script with toolchain:
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

This gives me errors in:
getarch.c:80:10: fatal error: stdio.h: No such file or directory
   80 | #include <stdio.h>
      |          ^~~~~~~~~
compilation terminated.
make: *** [Makefile.prebuild:100: getarch] Error 1
Makefile.system:1546: Makefile.: No such file or directory
make: *** No rule to make target 'Makefile.'.  Stop.
ERROR: 
(/lustre/home/iff/lcarroll/CP2K/cp2k/tools/toolchain/scripts/get_openblas_arch.sh, 
line 50) Non-zero exit code detected.
ERROR: (./scripts/stage0/setup_buildtools.sh, line 67) Non-zero exit code 
detected.
/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
/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
/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
/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
/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

It then fails to install libxc, cosma, gsl, hdf5, spfft.

Why is it even trying to install these when I stated not to use it? or does 
--with-cosma=no mean something else?

I can imagine that these errors alone is what's causing the make of 
local.psmp to fail.

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