[gpaw-users] Regarding 'RuntimeError: Atoms objects on different processors are not identical!'

[Ask Hjorth Larsen]

Hi Hanne

In trunk (and possibly in the old version; this I don't remember) the
faulty positions will be dumped to files if you use debug mode.  Then you
can check whether they completely disagree (something is wrong with the
parallelization, probably of the XC functional) or whether there's just
some numerical noise (some calculation is duplicated in a way that allows
numerical inaccuracies across different cores).

Best regards
Ask

2015-03-02 11:30 GMT+01:00 Hanne Falsig <hafa at topsoe.dk>:

> Dear all,
>
> I get the following error message:
> RuntimeError: Atoms objects on different processors are not identical!
>
> I can see there have been a number of questions about this. Did someone
> find a solution  to this problem?
>
> My input is:
> calc =
> GPAW(xc='BEEF-vdW',kpts=[1,1,1],h=0.20,mixer=MixerSum(),spinpol=True,
> maxiter=300,occupations=FermiDirac(width=0.1),txt='gpaw.txt')
>
> We use gpaw version 0.10.0.11364
>
> Best regards,
> Hanne
> ------------------------------
> *Hanne Falsig *
> Research Scientist | Physical Analytical, R&D
>
> * Haldor Topsoe A/S*
> Nymøllevej 55, DK-2800 Kgs. Lyngby
> Phone (direct): +45 2275 4776
> Switchboard: +45 4527 2000
>
> * Read more at **www.topsoe.com* <http://www.topsoe.com/>
>
> ------------------------------
>
> Haldor Topsøe A/S: CVR: 41853816 This e-mail message (including
> attachments, if any) is confidential and may be privileged. It is intended
> only for the addressee.
> Any unauthorised distribution or disclosure is prohibited. Disclosure to
> anyone other than the intended recipient does not constitute waiver of
> privilege.
> If you have received this email in error, please notify the sender by
> email and delete it and any attachments from your computer system and
> records.
> HALDOR TOPSOE (www.topsoe.com)
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20150302/933871eb/attachment.html>