[gpaw-users] Gpaw on taito (CSC)

[Marcin Dulak]

On 07/24/2014 08:39 AM, Jens Jørgen Mortensen wrote:
> 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?
is GPAW or numpy linked against a multithreaded blas?
 From https://wiki.fysik.dtu.dk/gpaw/install/installationguide.html - 
"Multithreading is not supported."
For some libraries like mkl,openblas you can disable multithreading 
with: export OMP_NUM_THREADS=1

Best regards,

Marcin

>
> 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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>>
>>
>>
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