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

[Yuriy Elesin]

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>:
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 


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