[QE-developers] Performance Optimization of QE
Tobias Kloeffel
tobias.kloeffel at fau.de
Mon Dec 2 12:10:28 CET 2019
Dear Lorenzo,
thanks for the workflow:)
Kind regards,
Tobias Kloeffel
On 11/27/19 1:58 PM, 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
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>> <mailto: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
>> <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
--
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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