[QE-developers] Performance Optimization of QE

[Samuel Poncé]

Dear Tobias,

This looks very interesting.

The recommended way is to fork QE, apply your changes, make sure the
test-suite still works in sequential and parallel (q-e/test-suite) and then
make a pull request on gitlab.
If you introduce new features (like new input variables), please also add a
test to test it [I'm happy to help with adding new tests if its an issue].

Best wishes,
Samuel



On Wed, 27 Nov 2019 at 12:51, Paolo Giannozzi <p.giannozzi at gmail.com> 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
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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
>
> _______________________________________________
> developers mailing list
> developers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/developers
>


-- 

------------------------------------------------------------------------------------------------
    Dr. Samuel Poncé
    Laboratory of theory and simulation of materials
    Ecole polytechnique fédérale de Lausanne
    Switzerland

    Phone:  +41 21 693 50 10
    email: samuel.ponce at epfl.ch
    web: https://people.epfl.ch/samuel.ponce/?lang=en
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