Compiling cp2k 2024.2

[lorenzo briccolani]

Dear Cp2k users,

I have some problems compiling cp2k using the toolchain script with the following flags:

--with-intel  --enable-cuda=yes   --with-intelmpi --gpu-ver=V100 

The problems appear when the script tries to install Sirius (7.5.2):
"
wget  --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.5.2.tar.gz
SIRIUS-7.5.2.tar.gz: OK
Checksum of SIRIUS-7.5.2.tar.gz Ok
Installing from scratch into /g100/home/userexternal/lbriccol/home/cp2k/cp2k-2024.2/tools/toolchain/install/sirius-7.5.2

*******************

ERROR: (./scripts/stage8/install_sirius.sh, line 173) Non-zero exit code detected.
"

The file with the complete comment is in the attachment (sirius_err.txt).

Looking in the https://www.cp2k.org/static/downloads/, I've found a newer version: Sirius_7.6.0. My intention was to copy it in the build/ folder and try to reinstall.  But the toolchain script downloads the older version (7.5.2) with wget, so my question is: is it possible to indicate a specific version of sirius using the toolchain script?

Thanks

Lorenzo Briccolani

[Frederick Stein]

Dear Lorenzo,

The version 7.6.0 is currently work in progress (see https://github.com/cp2k/cp2k/pull/3651). If you have your own installation of the SIRIUS library (or any other library), you can provide the path by "--with-sirius=/your/path/to/sirius" (and similar for other features). I am not too experienced with the installation of SIRIUS. Considering your error messages, there may be a misconfiguration of the installation. Could you provide more information (version of the compiler, full output of SIRIUS and maybe the CP2K Toolchain)?

Best,

Frederick