[CP2K-user] [CP2K:20701] compilation issue with cp2k-2024.2 (both gnu and Intel)

[Sagnik Mukhopadhyay]

Hi,

After ./install.... You have to copy the arch files from
/cp2k/tools/toolchain/install/arch to /cp2k/arch. Then you need
source /cp2k/tools/toolchain/install/setup
After that you can compile your make file.

Regards
Sagnik

On Thu, Sep 12, 2024, 3:34 PM giacomo buccella <gek.buccella at gmail.com>
wrote:

> Hello everybody,
> I'm trying to compile the code on a cluster computer, but I'm finding
> several problems during compilation. I tried both gnu compiler and Inter
> compiler.
> For the Intel version, I wanted to install some packages in local and tell
> the code to use those versions. In many cases I was forced to do so, since
> the toolchain failed to install the package itsself.
> Below are the examples of toolchain commands I used during the
> (succesfull) configurations:
>
> ****INTEL****
> >>>./install_cp2k_toolchain.sh \
> --with-cosma=/home/TTD/giacomo/cosma-target \
> --mpi-mode=intelmpi \
> --math-mode=mkl \
> --with-gcc=system \
> --with-intel=system \
> --with-cmake=/home/TTD/giacomo/cmake \
> --with-ninja=no \
> --with-intelmpi=/opt/intel/oneapi/mpi/2021.10.0 \
> --with-libxc \
> --with-libint \
> --with-libgrpp \
> --with-fftw \
> --with-acml=no \
> --with-mkl=/opt/intel/oneapi/mkl/2023.2.0 \
> --with-libxsmm \
> --with-elpa \
> --with-dftd4 \
> --with-scalapack=/opt/intel/oneapi/mkl/2023.2.0/lib/intel64 \
> --with-openblas=no \
> --with-spla=/home/TTD/giacomo/spla-target \
> --with-sirius=no \
> --with-pexsi=no
> ...
> >>>make -j 4 ARCH=local VERSION="psmp ssmp popt sopt"
>
> ****GNU****
> >>>./install_cp2k_toolchain.sh \
> --with-cosma=no \
> --mpi-mode=openmpi \
> --math-mode=openblas \
> --with-gcc=install \
> --with-intel=no \
> --with-cmake=install \
> --with-ninja=no \
> --with-openmpi=install \
> --with-libxc \
> --with-libint \
> --with-libgrpp \
> --with-fftw \
> --with-acml=no \
> --with-mkl=no \
> --with-libxsmm \
> --with-dftd4 \
> --with-scalapack \
> --with-openblas \
> --with-spla=no \
> --with-sirius=no \
> --with-pexsi=no
>
> >>>make -j 4 ARCH=local VERSION="psmp ssmp popt sopt"
>
> INTEL: apparently the compilation went fine, but when I tried to submit a
> test calculation, it gave segmentation fault. I also tried the trick of
> setting OMP_STACKSIZE, but there was no effect.
>
> GNU: the compilation was killed due to several errors, the first of which
> was the following:
>
> make[3]: *** [/home/TTD/giacomo/cp2k-gnu/cp2k-2024.2/Makefile:495:
> /home/TTD/giacomo/cp2k-gnu/cp2k-2024.2/obj/git-ref] Error 1
> make[2]: *** [/home/TTD/giacomo/cp2k-gnu/cp2k-2024.2/Makefile:146: all]
> Error 2
> make[1]: *** [/home/TTD/giacomo/cp2k-gnu/cp2k-2024.2/Makefile:128: sdbg]
> Error 2
> make[1]: *** Waiting for unfinished jobs....
>
> Can anyone help me out with one of the two versions? I really cannot
> figure out what could be the cause.
>
> Many thanks in advance
>
> Giacomo
>
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