[QE-users] Bad scaling on GPU version QE

[Michal Krompiec]

Dear Pietro,
What is the typical speed up vs a cpu-only system? Is this
https://www.dcs.warwick.ac.uk/pmbs/pmbs17/PMBS17/pres/paper3.pdf still
valid? Can you share any benchmarks on V100?
Best,
Michal Krompiec
Merck KGaA, Darmstadt, Germany

On Mon, 8 Jul 2019 at 20:29, Pietro BONFA' <pietro.bonfa at unipr.it> wrote:

> 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>)
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> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
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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)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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