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

[Ask Hjorth Larsen]

Hi. Supply --debug as command line arg to your script.
El 03/03/2015 09:57, "Yuriy Elesin" <yuel at topsoe.dk> escribió:

> Hi Ask
>
> How do we enable the debug mode in GPAW? I tried gpaw-python with -d
> option but it says it is only for the parser, so no files with faulty
> positions were generated.
>
> Kind regards
> Yuiry
>
>
>  From: Ask Hjorth Larsen <asklarsen at gmail.com> To: Hanne Falsig <
> hafa at topsoe.dk>,  Cc: gpaw-users <gpaw-users at listserv.fysik.dtu.dk>,
> yuel at topsoe.dk Date: 03/02/2015 04:03 PM Subject: Re: [gpaw-users]
> Regarding 'RuntimeError: Atoms objects on different processors are not
> identical!'
> ------------------------------
>
>
>
> 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* <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
>  ------------------------------
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