[CP2K-user] [CP2K:20708] compilation issue with cp2k-2024.2 (both gnu and Intel)

[Johann Pototschnig]

More detailed error messages would also be useful. 

On Friday, September 13, 2024 at 11:15:05 AM UTC+2 Johann Pototschnig wrote:

> For the GNU installation you use:
> --with-gcc=install 
> --with-openmpi=install
> which installs a compiler and MPI distribution. 
> If you are on a cluster and want efficient computations you should use one 
> of the already installed MPI distributions. Then it is also a good idea to 
> use the corresponding compiler. 
>
> Additionally you can check https://dashboard.cp2k.org/index.html for 
> which compilers are supported and some known problems are listed in 
> https://www.cp2k.org/dev:compiler_support 
> Which INTEL OneAPI version are you using? 
>
> On Thursday, September 12, 2024 at 1:19:02 PM UTC+2 giacomo buccella wrote:
>
>> 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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