[DFTB-Plus-User] performance on ryzen cpus

[Karol Strutynski]

Hello,

Best Regards,
--
Karol Strutyński
CICECO - Aveiro Institute of Materials
Department of Chemistry
University of Aveiro
Office 29.3.25
3810-193, Aveiro, PORTUGAL
Phone: +48 739259476
Mail: strutynski.karol at gmail.com, skarol at ua.pt
ORCID: http://orcid.org/0000-0001-8733-9012

On Wed, 12 Dec 2018 at 18:18, Ben Hourahine
<benjamin.hourahine at strath.ac.uk> wrote:
>
> Hello Karol,
>
> what are you using for BLAS operations? Reasonable size ground state
> calculations use >95% of the cpu time inside LAPACK/BLAS.

I tested several options, and intel MKL with ifort result in best performance.

> Regards
>
> Ben
>
> On 12/12/18 17:53, Karol Strutynski wrote:
> > Hello,
> > My group have a machines with ryzen EPYC processors. I noticed that
> > the performance of DFTB+ (version 18.2) is much worse than on
> > equivalent intel cpu.
> > I tried various compilers (gcc , ifort, aocc flang) with variation of flags.
> > The best I got was using intel 2018 compiler with "-O3 -qopenmp -ip
> > -standard-semantics -heap-arrays 10 -axAVX  -xHost -fast" flags.
> > The results are usually the same - intel cpu is much faster than EPYC,
> > in extreme cases the times are almost three times larger.
> >
> > The other programs compiled on the ryzen present performance similar
> > to intel machine.
> >
> > It is quite possible I missed something during optimization. Does
> > anybody have experience with running dftb+ on amd based machines?
> >
> > Best Regards,
> > --
> > Karol Strutyński
> > CICECO - Aveiro Institute of Materials
> > Department of Chemistry
> > University of Aveiro
> > Office 29.3.25
> > 3810-193, Aveiro, PORTUGAL
> > Phone: +48 739259476
> > Mail: strutynski.karol at gmail.com, skarol at ua.pt
> > ORCID: http://orcid.org/0000-0001-8733-9012
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>
> --
>       Dr. B. Hourahine, SUPA, Department of Physics,
>     University of Strathclyde, John Anderson Building,
>             107 Rottenrow, Glasgow G4 0NG, UK.
>     +44 141 548 2325, benjamin.hourahine at strath.ac.uk
>
> 2013/4 THE Awards Entrepreneurial University of the Year
>       2012/13 THE Awards UK University of the Year
>
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>         registered in Scotland, number SC015263
>
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