[QE-developers] Performance Optimization of QE

[Tobias Kloeffel]

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

-------------- next part --------------
A non-text attachment was scrubbed...
Name: weak-scaling-ng.pdf
Type: application/pdf
Size: 24316 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20191127/8fce3c82/attachment-0003.pdf>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: PS_per_day_nc-new-ng.pdf
Type: application/pdf
Size: 15429 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20191127/8fce3c82/attachment-0004.pdf>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: PS_per_day_nc-old-ng.pdf
Type: application/pdf
Size: 16270 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20191127/8fce3c82/attachment-0005.pdf>