[gpaw-users] Gpaw on taito (CSC)

[Jens Jørgen Mortensen]

On 07/23/2014 04:41 PM, leonardo espinosa wrote:
> Hi Ask,
>
> Here I attached you the files,
> thanks for your help.

It looks like the positions are out of sync on the different cores. I 
think GPAW should return identical energies and forces from all cores.  
Maybe the BFGS algorithm is causing this?  If that is the case then how 
do we deal with this?

Maybe GPAW should accept a small divergence in the positions due to 
numerical noise and then just use the positions from rank 0?

Jens Jørgen

> leo
>
> ---
> Leonardo A. Espinosa L.
> Postdoctoral Researcher,
> Aalto University,
> Espoo, Finland.
> http://goo.gl/WjBIXv <http://yonk.is/gI3>
>
>
>
>
> On Wed, Jul 23, 2014 at 5:26 PM, Ask Hjorth Larsen 
> <asklarsen at gmail.com <mailto:asklarsen at gmail.com>> wrote:
>
>     Hi Leonardo
>
>     What is the error?  Also the logfile.
>
>     Best regards
>     Ask
>
>     2014-07-23 16:23 GMT+02:00 leonardo espinosa
>     <espinosa.leal at gmail.com <mailto:espinosa.leal at gmail.com>>:
>     > Dear gpaw users,
>     >
>     > I'm trying to run a simple BFGS optimization of a benzene
>     > molecule on taito cluster
>     (https://research.csc.fi/taito-user-guide),
>     > using different versions of gpaw: 0.9.0 and 0.10.0. I'm having
>     > some problems because after certain number of iterations the
>     > calculation crashes, anybody here that use gpaw-0.10.0 on taito
>     > without problem? Can you supply me with an example that runs?
>     >
>     > I attached you here the files that I'm using.
>     >
>     > Best regards,
>     >
>     > leo
>     >
>     >
>     >
>     >
>     > ---
>     > Leonardo A. Espinosa L.
>     > Postdoctoral Researcher,
>     > Aalto University,
>     > Espoo, Finland.
>     > http://goo.gl/WjBIXv
>     >
>     >
>     >
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