[QE-developers] Performance Optimization of QE

[Paolo Giannozzi]

Interesting, but ... it seems to me that you have been working on "CPMD"
from www.cpmd.org. This is a different project, not part of Quantum
ESPRESSO. There is a similar Car-Parrinello code called "CP" in QE. Are you
considering porting your improvements to the CP code of QE as well? that
would be great

Paolo


On Wed, Nov 27, 2019 at 12:44 PM Tobias Kloeffel <tobias.kloeffel at fau.de>
wrote:

> Dear QE Developers,
> in the last two years I reworked the USPP code of CPMD and obtained
> quite impressive results. E.g.
>
> https://sc18.supercomputing.org/proceedings/tech_poster/tech_poster_pages/post189.html
>
> Please also find some updated performance plots on SUPERMUC-NG (Skylake
> 48 cores/Node):
>
> NCPP/USPP comparison for the current CPMD 4.3 and my reworked version
> timestep  = 0.145 fs, 256 water molecules, 1024 states,
> USPP: 2560 beta projectors, 25 Ry
> NCPP: 512 beta projectors, 80 Ry
> 4.3: PS_per_day_nc-old-ng.pdf
> rev: PS_per_day_nc-new-ng.pdf
>
> and some more water benchmarks from 32-2048 molecules.
>
>
> Currently I am thinking of applying the same optimizations to QE, so the
> big question is what are your thoughts about this?
> I had to rework quite a large portion of the code (~ 14625 additions and
> 6576 deletions) so the question is really how I could proceed:
> a) Fork QE and just rewrite the parts of the code that are important on
> my side
> b) Fork QE and try to keep everything mergeable
> c) Directly create small patches
>
> So for now, please just let me know if there is some interest on your side.
>
> Kind reagrds,
> Tobias Klöffel
>
>
> --
> M.Sc. Tobias Klöffel
> =======================================================
> Interdisciplinary Center for Molecular Materials (ICMM)
> and Computer-Chemistry-Center (CCC)
> Department Chemie und Pharmazie
> Friedrich-Alexander-Universität Erlangen-Nürnberg
> Nägelsbachstr. 25
> D-91052 Erlangen, Germany
>
> Room: 2.305
> Phone: +49 (0) 9131 / 85 - 20423
> Fax: +49 (0) 9131 / 85 - 26565
>
> =======================================================
>
> E-mail: tobias.kloeffel at fau.de
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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