[gpaw-users] Gpaw on taito (CSC)

[leonardo espinosa]

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.

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>
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>
> 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>:
>>  > 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
>> >
>> >
>> >
>>  > _______________________________________________
>> > gpaw-users mailing list
>> > gpaw-users at listserv.fysik.dtu.dk
>> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>
>
>
>
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