[QE-developers] Performance Optimization of QE

[Tobias Kloeffel]

Dear Samuel,

thanks, yes that is a reasonable way to implement small changes without 
any side effects.
However, as most of my work will likely effect the core of QE I am not 
sure if this is the way to proceed.

I will check with Paolo in private:)

Kind regards,
Tobias

On 11/27/19 1:00 PM, Samuel Poncé wrote:
> 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 
> <mailto:p.giannozzi at gmail.com>> 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
>
>     _______________________________________________
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>
>
>
> -- 
> ------------------------------------------------------------------------------------------------
>      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  <mailto:samuel.ponce at epfl.ch>  
>      web:https://people.epfl.ch/samuel.ponce/?lang=en  
> ------------------------------------------------------------------------------------------------


-- 
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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