[CP2K:10268] libint error for HFX (error: CP2K and libint were compiled with different LIBINT_MAX_AM)

[Tiziano Müller]

Hi Daniele

On 03.05.2018 19:20, Daniele Fontanari wrote:
[...]> $dpkg-query -l | grep -e "libint" -e "cp2k"
> ii  cp2k                                   
> 4.1-1+b1                          amd64        Ab Initio Molecular Dynamics
> ii  cp2k-data                              
> 4.1-1                             all          Ab Initio Molecular 
> Dynamics (data files)
> ii  libint1                                
> 1.1.6-2+b1                        amd64        Evaluate the integrals in 
> modern atomic and molecular theory
[...]> I was wondering if the error is known/fixed (I really think that the
> admins just installed cp2k without compiling it by hand through the 
> package manager) so it might be sufficient to re-download it or if there 
> is a possible workaround?

Re-downloading/-installing will not help unfortunately since this is an 
inconsistency at compilation level and based on [1] you already have the 
latest version of the CP2K package for Debian Stretch/Stable installed.

This seems to be an inconsistency in the Debian CP2K package, therefore 
CC'ing the Debian package maintainer.

In the meanwhile, you should be able to use the pre-compiled 
(single-node) packages for testing:

   https://sourceforge.net/projects/cp2k/files/precompiled/

Best regards,
Tiziano

[1] 
https://packages.debian.org/search?keywords=cp2k&searchon=names&suite=all&section=all
-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch