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

[Daniele Fontanari]

Hello everyone,

On my university cluster I have CP2K installed (by the admins using the packaged version for debian I think, I'm having problems to do it by source) and If I try to run the test "QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp" I get the error in the title (and the same if try to generate a simple input using pbe0)

I can provide more informations if you tell me which command to run, for the moment:

$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

and the header in the output file reads:

 DBCSR| Multiplication driver                                               BLAS
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| Randmat seed                                                    12341313
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87
...
...
...
 CP2K| version string:                                          CP2K version 4.1
 CP2K| source code revision number:                                    svn:17462
 CP2K| cp2kflags: libint fftw3 libxc elpa3 parallel mpi3 scalapack             
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                          Fri Mar 17 00:36:25 UTC 2017
 CP2K| Program compiled on                                            x86-ubc-01
 CP2K| Program compiled for                                Linux-x86_64-gfortran
 CP2K| Data directory path                                       /usr/share/cp2k
 CP2K| Input file name                                       H2O-hybrid-pbe0.inp

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?

Cheers

Daniele

[Alfio Lazzaro]

Ciao Daniele,

The problem is that (as the message says) CP2K was compiled with a given set of Angular momentum values for LIBINT, for instance:

-D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5

while the package LIBINT was compiled with a different set of values (usually higher values). Therefore, this is not a bug on CP2K, rather a compilation error on the debian packages.

I don't know about the debian package, my assumption is that libint is shared between several packages, which can use different AM values.

You should better refer to Debian people on how to solve the problem...

Alfio

[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...@chem.uzh.ch

[Daniele Fontanari]

Hi, thank you both for the answer

Luckily I managed to recompile cp2k by myself using the provided toolchain tools and it works fine I don't want, for the moment, to ask the admins to reinstall cp2k from package because I am using it now and I am a bit afraid of it breaking.
Obviously I do not think that cp2k here is at fault, but I'm pretty convinced that libint was installed only because of cp2k, so maybe the mantainers just have to try to fix the comilation (and maybe test something like  H2O-hybrid-pbe0.inp)

best regards

Daniele