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> 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>> 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>) > > > 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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