<div dir="ltr">Dear Pietro,<div>Thank you very much. Is this implementation restricted to Nvidia GPUs?</div><div>Best regards,</div><div>Michal</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 9 Jul 2019 at 19:14, Pietro BONFA' <<a href="mailto:pietro.bonfa@unipr.it">pietro.bonfa@unipr.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Michal,<br>
<br>
I will hopefully be able to share some new benchmarking results in the<br>
wiki soon, but for the time being the most accurate estimate is in this<br>
presentation:<br>
<a href="https://on-demand.gputechconf.com/gtc-eu/2018/pdf/e8340-porting-quantum-espresso-to-gpu-accelerated-systems.pdf" rel="noreferrer" target="_blank">https://on-demand.gputechconf.com/gtc-eu/2018/pdf/e8340-porting-quantum-espresso-to-gpu-accelerated-systems.pdf</a><br>
.<br>
<br>
In the slides above you will find a comparison between v6.1 and v6.3.<br>
Depending on the problem size and on the type of simulation, v6.1 can be<br>
substantially faster.<br>
<br>
Our plan is to close the gap with the future releases, since the<br>
difference mainly comes from partially implemented features (for<br>
example, charge density mixing, exchange and correlation, forces and<br>
stress are accelerated in v6.1 but not in v6.4). This, however, must be<br>
done with care in order to keep the GPU development sustainable.<br>
<br>
Hope this helps,<br>
kind regards,<br>
Pietro Bonfa'<br>
<br>
<br>
<br>
On 7/8/19 10:27 PM, Michal Krompiec wrote:<br>
> Dear Pietro,<br>
> What is the typical speed up vs a cpu-only system? Is this<br>
> <a href="https://www.dcs.warwick.ac.uk/pmbs/pmbs17/PMBS17/pres/paper3.pdf" rel="noreferrer" target="_blank">https://www.dcs.warwick.ac.uk/pmbs/pmbs17/PMBS17/pres/paper3.pdf</a> still<br>
> valid? Can you share any benchmarks on V100?<br>
> Best,<br>
> Michal Krompiec<br>
> Merck KGaA, Darmstadt, Germany<br>
><br>
> On Mon, 8 Jul 2019 at 20:29, Pietro BONFA' <<a href="mailto:pietro.bonfa@unipr.it" target="_blank">pietro.bonfa@unipr.it</a><br>
> <mailto:<a href="mailto:pietro.bonfa@unipr.it" target="_blank">pietro.bonfa@unipr.it</a>>> wrote:<br>
><br>
> Dear Jing,<br>
><br>
> good point, I'll add the list of accelerated features in the wiki. In<br>
> the mean time you can check page 21 of the first presentation that you<br>
> can find here: <a href="https://gitlab.com/QEF/q-e-gpu/wikis/home#performance" rel="noreferrer" target="_blank">https://gitlab.com/QEF/q-e-gpu/wikis/home#performance</a><br>
><br>
> Exact exchange will come with the next release but you can already try<br>
> it by compiling this develop branch:<br>
> <a href="https://gitlab.com/QEF/q-e-gpu/tree/gpu-exx" rel="noreferrer" target="_blank">https://gitlab.com/QEF/q-e-gpu/tree/gpu-exx</a><br>
><br>
> Kind regards,<br>
> Pietro Bonfa'<br>
><br>
> On 7/8/19 8:33 PM, JING YANG wrote:<br>
> > I am working on the latest version 6.4-a1. I have followed the<br>
> > instructions on the link you provided during the installation. I<br>
> would<br>
> > like to know which part of the calculation in pw being accelerated by<br>
> > GPU. For example, is it boosting the matrix diagonalization<br>
> during scf<br>
> > cycles, or boosting the hybrid functional calculations? I am<br>
> hoping to<br>
> > GPU acceleration can boost up the calculation on the exact<br>
> exchange in<br>
> > hybrid functional calculations. Is this the case?<br>
> ><br>
> > Thanks,<br>
> > Jing<br>
> ><br>
> > On Mon, Jul 8, 2019 at 1:57 PM Pietro BONFA'<br>
> <<a href="mailto:pietro.bonfa@unipr.it" target="_blank">pietro.bonfa@unipr.it</a> <mailto:<a href="mailto:pietro.bonfa@unipr.it" target="_blank">pietro.bonfa@unipr.it</a>><br>
> > <mailto:<a href="mailto:pietro.bonfa@unipr.it" target="_blank">pietro.bonfa@unipr.it</a> <mailto:<a href="mailto:pietro.bonfa@unipr.it" target="_blank">pietro.bonfa@unipr.it</a>>>> wrote:<br>
> ><br>
> > Dear Jing,<br>
> ><br>
> > which GPU-enabled version are you using?<br>
> > GPU support starting from v6.1 is only available when using PGI<br>
> > compilers (well, in principle, any compiler implementing CUDA<br>
> Fortran).<br>
> ><br>
> > You can find additional information here:<br>
> ><br>
> > <a href="https://gitlab.com/QEF/q-e-gpu/wikis/home" rel="noreferrer" target="_blank">https://gitlab.com/QEF/q-e-gpu/wikis/home</a><br>
> ><br>
> > Kinds regards,<br>
> > Pietro Bonfa'<br>
> ><br>
> > On 7/8/19 5:01 PM, JING YANG wrote:<br>
> > > Hi,<br>
> > > I am trying to test the scaling of GPU version of QE<br>
> recently. I<br>
> > > found out the computational time scaling of the GPU version is<br>
> > very bad.<br>
> > > Is there any unique flags or keywords I don't know about<br>
> the GPU<br>
> > > version? I am using gcc-6.2.0, openmpi-1/8/4,<br>
> > craype-accel-nvidia35. I<br>
> > > know it is not the recommended set up, but I guess if I can<br>
> > compile it<br>
> > > successfully, then it should work normally.<br>
> > ><br>
> > > Thanks,<br>
> > > Jing<br>
> > ><br>
> > > _______________________________________________<br>
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> > --<br>
> > Pietro Bonfà<br>
> > Department of Mathematical, Physical and Computer Sciences,<br>
> > University of Parma,<br>
> > Italy<br>
> ><br>
> > Firma il tuo 5 per mille all’Università di Parma e aiuta così i<br>
> > nostri studenti che vogliono realizzare un’esperienza di studio<br>
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><br>
> --<br>
> Pietro Bonfà<br>
> Department of Mathematical, Physical and Computer Sciences,<br>
> University of Parma,<br>
> Italy<br>
><br>
> Firma il tuo 5 per mille all’Università di Parma e aiuta così i<br>
> nostri studenti che vogliono realizzare un’esperienza di studio<br>
> all’estero - Indica 00308780345 nella tua denuncia dei redditi.<br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX<br>
> (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a><br>
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<br>
<br>
--<br>
Pietro Bonfà<br>
Department of Mathematical, Physical and Computer Sciences,<br>
University of Parma,<br>
Italy<br>
<br>
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.<br>
_______________________________________________<br>
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