[CP2K-user] [CP2K:11380] cp2k text in the output file repeating

Tiziano Müller tiziano... at chem.uzh.ch
Thu Mar 7 10:01:47 UTC 2019

Dear Raghav,

can you please check that CP2K is built against the same MPI library as 
your `mpirun` is coming from?

For some reason CP2K does not see the MPI configuration:

    GLOBAL| Total number of message passing processes  1

and therefore the CP2K processes assume that they are running standalone.

If you have built CP2K with the toolchain, please make sure that the 
toolchain's setup file is sourced as described in the output of the 
toolchain script (at the end of it).

Best regards,

On 06.03.19 14:17, Raghav wrote:
> Dear all,
> I installed cp2k lately on the cluster and when I'm running my 
> calculations the *text* in the *output* file is *repeating*, as can be 
> seen the *out* file attached. I have attached the *JOB* *script* as 
> well. Has anyone got any idea what's going wrong?
> I would really appreciate some help.
> Thanks and Regards,
> Raghav
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Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

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

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