[Pw_forum] neb-GPU

[Filippo Spiga]

Dear Eugenio,

please subscribe the specific QE-GPU list here:
http://qe-forge.org/mailman/listinfo/q-e-gpgpu ). I do not regularly look
at the pw_forum ML so it is much better for all users to address their
issues and questions to the other specific mailing-list.

Regarding your problem, I am assuming you are running on a workstation
because despite you enabled both parallel and OpenMP you run your test
using only 1 MPI process and 4 OpenMP threads. Ehm... wrong. If you are
using a workstation with a single GPu there is no point to user
--enable-parallel (and use one single MPi process). Please recompile your
code disabling parallel (--disable-parallel) and run it in serial. When you
fix this, if the problem persists try to disable MAGMA (--disable-magma).

An observation about your specific problem: you are running a NEB
calculation on 2 images using 3 hydrogen atoms. This system is really
small, I do not think you are going to exploit any interesting GPU
acceleration running it.

One thing is not from you email: whatis the model of the GPU you are using?
Is 20 the correct compute capability?

HTH

Regards,
Filippo



--
Mr. Filippo SPIGA, M.Sc.
http://filippospiga.me ~ skype: filippo.spiga

«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert



On Thu, Apr 11, 2013 at 6:03 PM, Eugenio Furtado <eugeniofs at iq.ufrj.br>wrote:

> ...input and output (now really attached)
>
>
> Eugenio
>
> --
> Eugenio Furtado de Souza
> Laboratorio de Modelagem Molecular-LABMMOL
> Universidade Federal do Rio de Janeiro
> Av. Athos da Silveira Ramos No 149, CT, Bloco A, sala 609
> tel: (21) 2562-7132
> Cidade Universitária, Ilha do Fundão, Rio de Janeiro-RJ, CEP 21941-909
>
> "Together the parts makes a giant..."
>
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