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

[Morten Niklas Gjerding]

Hi Yury.

I think that:

gpaw-python script.py --debug

is what you want.

KR. Morten.
________________________________
From: gpaw-users-bounces at listserv.fysik.dtu.dk [gpaw-users-bounces at listserv.fysik.dtu.dk] on behalf of Yuriy Elesin [yuel at topsoe.dk]
Sent: Tuesday, March 03, 2015 9:56 AM
To: Ask Hjorth Larsen
Cc: gpaw-users
Subject: Re: [gpaw-users] Regarding 'RuntimeError: Atoms objects on different processors are not identical!'

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<mailto: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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Hanne Falsig
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