[QE-developers] Performance Optimization of QE

[Paolo Giannozzi]

There is a MaX hackathon in Trieste right now (
http://www.max-centre.eu/news/max-hackathon-domain-specific-libraries-materials-modelling)
and many QE developers are there: please come to Trieste at once! :-) On a
less short notice, there will be a QE developers' meeting during the 13-17
Jan week:
   https://www.doodle.com/poll/2e2tvv63ua3pesn7
<https://www.doodle.com/poll/2e2tvv63ua3pesn7>
Seriously: we definitely have to set up a meeting, let's talk in private

Paolo

On Wed, Nov 27, 2019 at 1:02 PM Tobias Kloeffel <tobias.kloeffel at fau.de>
wrote:

> 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. 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
>>
>> _______________________________________________
>> developers mailing list
>> developers at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/developers
>>
>
>
> --
> 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
>
>

-- 
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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