[CP2K-user] [CP2K:20702] compilation issue with cp2k-2024.2 (both gnu and Intel)

[giacomo buccella]

Dear Sagnik,
thank you for your reply.
Yes, I have done that each time, the result is described.

Il giorno giovedì 12 settembre 2024 alle 12:25:09 UTC+2 Sagnik Mukhopadhyay 
ha scritto:

> 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.bu... 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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>>
>

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