<div><div dir="auto">Dear Pietro,</div></div><div dir="auto">What is the typical speed up vs a cpu-only system? Is this <div><a href="https://www.dcs.warwick.ac.uk/pmbs/pmbs17/PMBS17/pres/paper3.pdf">https://www.dcs.warwick.ac.uk/pmbs/pmbs17/PMBS17/pres/paper3.pdf</a> still valid? Can you share any benchmarks on V100?</div><div dir="auto">Best,</div><div dir="auto">Michal Krompiec</div><div dir="auto">Merck KGaA, Darmstadt, Germany </div></div><div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 8 Jul 2019 at 20:29, Pietro BONFA' <<a href="mailto:pietro.bonfa@unipr.it">pietro.bonfa@unipr.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">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 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 during scf<br>
> cycles, or boosting the hybrid functional calculations? I am hoping to<br>
> GPU acceleration can boost up the calculation on the exact 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' <<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>
> 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 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 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 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>
> > Quantum ESPRESSO is supported by MaX<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<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>
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><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<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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