[QE-users] Bad scaling on GPU version QE
Michal Krompiec
michal.krompiec at gmail.com
Tue Jul 9 21:11:40 CEST 2019
Dear Pietro,
Thank you very much. Is this implementation restricted to Nvidia GPUs?
Best regards,
Michal
On Tue, 9 Jul 2019 at 19:14, Pietro BONFA' <pietro.bonfa at unipr.it> wrote:
> Dear Michal,
>
> I will hopefully be able to share some new benchmarking results in the
> wiki soon, but for the time being the most accurate estimate is in this
> presentation:
>
> https://on-demand.gputechconf.com/gtc-eu/2018/pdf/e8340-porting-quantum-espresso-to-gpu-accelerated-systems.pdf
> .
>
> In the slides above you will find a comparison between v6.1 and v6.3.
> Depending on the problem size and on the type of simulation, v6.1 can be
> substantially faster.
>
> Our plan is to close the gap with the future releases, since the
> difference mainly comes from partially implemented features (for
> example, charge density mixing, exchange and correlation, forces and
> stress are accelerated in v6.1 but not in v6.4). This, however, must be
> done with care in order to keep the GPU development sustainable.
>
> Hope this helps,
> kind regards,
> Pietro Bonfa'
>
>
>
> On 7/8/19 10:27 PM, Michal Krompiec wrote:
> > 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
> > <mailto: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>
> > > <mailto: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>
> > > <http://www.max-centre.eu/quantum-espresso>)
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> > >
> > >
> > > _______________________________________________
> > > Quantum ESPRESSO is supported by MaX
> > (www.max-centre.eu/quantum-espresso
> > <http://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
> > <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.
> _______________________________________________
> 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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