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.bo...@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.bo...@unipr.it > > <mailto:pietro.bo...@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.bo...@unipr.it <mailto:pietro.bo...@unipr.it> > > > <mailto:pietro.bo...@unipr.it <mailto:pietro.bo...@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 > > > > > > > > _______________________________________________ > > > > 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>) > > > > users mailing list users@lists.quantum-espresso.org > > <mailto:users@lists.quantum-espresso.org> > > > <mailto:users@lists.quantum-espresso.org > > <mailto:users@lists.quantum-espresso.org>> > > > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > > > > > > > > > -- > > > 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>) > > > users mailing list users@lists.quantum-espresso.org > > <mailto:users@lists.quantum-espresso.org> > > > <mailto:users@lists.quantum-espresso.org > > <mailto:users@lists.quantum-espresso.org>> > > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > > > > > _______________________________________________ > > > Quantum ESPRESSO is supported by MaX > > (www.max-centre.eu/quantum-espresso > > <http://www.max-centre.eu/quantum-espresso>) > > > users mailing list users@lists.quantum-espresso.org > > <mailto:users@lists.quantum-espresso.org> > > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > > > > > -- > > 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@lists.quantum-espresso.org > > <mailto:users@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@lists.quantum-espresso.org > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > -- > 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@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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