[CP2K-user] [CP2K:20707] compilation issue with cp2k-2024.2 (both gnu and Intel)

[Johann Pototschnig]

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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