compilation issue with cp2k-2024.2 (both gnu and Intel)

[giacomo buccella]

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

[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

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[giacomo buccella]

Dear Sagnik,

thank you for your reply.

Yes, I have done that each time, the result is described.

[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?

[Johann Pototschnig]

More detailed error messages would also be useful.