[CP2K-user] [CP2K:20490] Re: Issues Compiling CP2K on HPC

[Johann Pototschnig]

stdio.h is a basic header, since it cannot be found it indicates a problem 
with the paths of C/C++. 
With "which gcc" you can check the location of the compiler and then you 
can check that the include directory is visible. 

The script get_openblas_arch.sh uses openblas routines to identify the 
architecture of the system, so it would be good if it is excused on the 
compute nodes. 

There are some dependencies the install script checks and it then activates 
certain modules. 
In your case it is probably the sirius module that requires cosma, gsl , 
hdf5, and activates them. 
So you should add --with-sirius=no to deactivate the modules. 
On Wednesday, July 24, 2024 at 5:55:40 PM UTC+2 Lenard Carroll wrote:

> 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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