[QE-developers] Performance Optimization of QE

[Lorenzo Paulatto]

Hello,
the workflow of git repository can be a bit confusing, I have made a 
very compact little document explaining how it works for QE. You can 
find it attached.

cheers

On 27/11/2019 13:58, Tobias Kloeffel wrote:
> 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>
>>
>>         _______________________________________________
>>         developers mailing list
>>         developers at lists.quantum-espresso.org
>>         <mailto: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
>>
>>     _______________________________________________
>>     developers mailing list
>>     developers at lists.quantum-espresso.org
>>     <mailto: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  <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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> https://lists.quantum-espresso.org/mailman/listinfo/developers
> 

-- 
Lorenzo Paulatto - Paris
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