[gpaw-users] Gpaw on taito (CSC)

[Marcin Dulak]

On 07/25/2014 02:04 PM, leonardo espinosa wrote:
> Hi,
>
> I've have tested different combinations of optimization algorithms 
> with the option that
> Marcin suggested: export OMP_NUM_THREADS=1, and different combinations 
> of versions of ase/gpaw.
> The calculation still crashes with the same error message. I tried 
> other options such us:
>
> export NUMEXPR_NUM_THREADS=1
> export MKL_NUM_THREADS=1
> export MKL_DOMAIN_NUM_THREADS=1
> export OMP_NUM_THREADS=1
> export OPENBLAS_NUM_THREADS=1
> export GOTO_NUM_THREADS=1
>
> But nothing, the same error message.
>
> Maybe I should start from the scratch, installing my own version.
> However I though that somebody, gpaw user in TAITO can give
> me a hand with a script o some hints.
>
when you run tests in parallel (e.g. on 8 cores), do any fail?
mpiexec gpaw-python `which gpaw-test`

Best regards,

Marcin

> Thanks again and any help with this annoying bug is always welcome.
>
> Best,
>
> leo
>
>
>
> ---
> Leonardo A. Espinosa L.
> Postdoctoral Researcher,
> Aalto University,
> Espoo, Finland.
> http://goo.gl/WjBIXv <http://yonk.is/gI3>
>
>
>
>
> On Thu, Jul 24, 2014 at 5:33 PM, Marcin Dulak 
> <Marcin.Dulak at fysik.dtu.dk <mailto:Marcin.Dulak at fysik.dtu.dk>> wrote:
>
>     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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