[QE-users] Bad scaling on GPU version QE

[Pietro BONFA']

Dear Jing,

good point, I'll add the list of accelerated features in the wiki. In
the mean time you can check page 21 of the first presentation that you
can find here: https://gitlab.com/QEF/q-e-gpu/wikis/home#performance

Exact exchange will come with the next release but you can already try
it by compiling this develop branch:
https://gitlab.com/QEF/q-e-gpu/tree/gpu-exx

Kind regards,
Pietro Bonfa'

On 7/8/19 8:33 PM, JING YANG wrote:
> I am working on the latest version 6.4-a1. I have followed the
> instructions on the link you provided during the installation. I would
> like to know which part of the calculation in pw being accelerated by
> GPU. For example, is it boosting the matrix diagonalization during scf
> cycles, or boosting the hybrid functional calculations? I am hoping to
> GPU acceleration can boost up the calculation on the exact exchange in
> hybrid functional calculations. Is this the case?
>
> Thanks,
> Jing
>
> On Mon, Jul 8, 2019 at 1:57 PM Pietro BONFA' <pietro.bonfa at unipr.it
> <mailto:pietro.bonfa at unipr.it>> wrote:
>
>     Dear Jing,
>
>     which GPU-enabled version are you using?
>     GPU support starting from v6.1 is only available when using PGI
>     compilers (well, in principle, any compiler implementing CUDA Fortran).
>
>     You can find additional information here:
>
>     https://gitlab.com/QEF/q-e-gpu/wikis/home
>
>     Kinds regards,
>     Pietro Bonfa'
>
>     On 7/8/19 5:01 PM, JING YANG wrote:
>      > Hi,
>      >      I am trying to test the scaling of GPU version of QE recently. I
>      > found out the computational time scaling of the GPU version is
>     very bad.
>      > Is there any unique flags or keywords I don't know about the GPU
>      > version? I am using gcc-6.2.0, openmpi-1/8/4,
>     craype-accel-nvidia35. I
>      > know it is not the recommended set up, but I guess if I can
>     compile it
>      > successfully, then it should work normally.
>      >
>      > Thanks,
>      > Jing
>      >
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>
>     --
>     Pietro Bonfà
>     Department of Mathematical, Physical and Computer Sciences,
>     University of Parma,
>     Italy
>
>     Firma il tuo 5 per mille all’Università di Parma e aiuta così i
>     nostri studenti che vogliono realizzare un’esperienza di studio
>     all’estero - Indica 00308780345 nella tua denuncia dei redditi.
>     _______________________________________________
>     Quantum ESPRESSO is supported by MaX
>     (www.max-centre.eu/quantum-espresso
>     <http://www.max-centre.eu/quantum-espresso>)
>     users mailing list users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>
>     https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
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>


--
Pietro Bonfà
Department of Mathematical, Physical and Computer Sciences,
University of Parma,
Italy

Firma il tuo 5 per mille all’Università di Parma e aiuta così i nostri studenti che vogliono realizzare un’esperienza di studio all’estero - Indica 00308780345 nella tua denuncia dei redditi.