[QE-users] Bad scaling on GPU version QE
Pietro BONFA'
pietro.bonfa at unipr.it
Tue Jul 9 20:13:02 CEST 2019
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>
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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.
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