[QE-developers] Performance Optimization of QE

[Tobias Kloeffel]

Dear Paolo,

yes I do know the differences and I am also aware of some differences in 
the implementation of QE CP / CPMD

Either just to the CP code of QE or in general to QE.

However, QE is more 'alive' than CPMD so if you are interested we should 
try to get to some sort of workplan, discuss what changes you would 
accept and what not.




On 11/27/19 12:51 PM, Paolo Giannozzi wrote:
> Interesting, but ... it seems to me that you have been working on 
> "CPMD" from www.cpmd.org <http://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 <mailto: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 <mailto: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
>

-- 
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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