<div dir="ltr"><div>Dear Tobias, <br></div><div><br></div><div>This looks very interesting. <br></div><div><br></div><div>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.</div><div>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]. <br></div><div><br></div><div>Best wishes, <br></div><div>Samuel<br></div><div><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 27 Nov 2019 at 12:51, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Interesting, but ... it seems to me that you have been working on "CPMD" from <a href="http://www.cpmd.org" target="_blank">www.cpmd.org</a>. 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<br></div><div><br></div><div>Paolo<br></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Nov 27, 2019 at 12:44 PM Tobias Kloeffel <<a href="mailto:tobias.kloeffel@fau.de" target="_blank">tobias.kloeffel@fau.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear QE Developers,<br>
in the last two years I reworked the USPP code of CPMD and obtained <br>
quite impressive results. E.g.<br>
<a href="https://sc18.supercomputing.org/proceedings/tech_poster/tech_poster_pages/post189.html" rel="noreferrer" target="_blank">https://sc18.supercomputing.org/proceedings/tech_poster/tech_poster_pages/post189.html</a><br>
<br>
Please also find some updated performance plots on SUPERMUC-NG (Skylake <br>
48 cores/Node):<br>
<br>
NCPP/USPP comparison for the current CPMD 4.3 and my reworked version<br>
timestep = 0.145 fs, 256 water molecules, 1024 states,<br>
USPP: 2560 beta projectors, 25 Ry<br>
NCPP: 512 beta projectors, 80 Ry<br>
4.3: PS_per_day_nc-old-ng.pdf<br>
rev: PS_per_day_nc-new-ng.pdf<br>
<br>
and some more water benchmarks from 32-2048 molecules.<br>
<br>
<br>
Currently I am thinking of applying the same optimizations to QE, so the <br>
big question is what are your thoughts about this?<br>
I had to rework quite a large portion of the code (~ 14625 additions and <br>
6576 deletions) so the question is really how I could proceed:<br>
a) Fork QE and just rewrite the parts of the code that are important on <br>
my side<br>
b) Fork QE and try to keep everything mergeable<br>
c) Directly create small patches<br>
<br>
So for now, please just let me know if there is some interest on your side.<br>
<br>
Kind reagrds,<br>
Tobias Klöffel<br>
<br>
<br>
-- <br>
M.Sc. Tobias Klöffel<br>
=======================================================<br>
Interdisciplinary Center for Molecular Materials (ICMM)<br>
and Computer-Chemistry-Center (CCC)<br>
Department Chemie und Pharmazie<br>
Friedrich-Alexander-Universität Erlangen-Nürnberg<br>
Nägelsbachstr. 25<br>
D-91052 Erlangen, Germany<br>
<br>
Room: 2.305<br>
Phone: +49 (0) 9131 / 85 - 20423<br>
Fax: +49 (0) 9131 / 85 - 26565<br>
<br>
=======================================================<br>
<br>
E-mail: <a href="mailto:tobias.kloeffel@fau.de" target="_blank">tobias.kloeffel@fau.de</a><br>
<br>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><span><font color="#888888"><pre cols="72">------------------------------------------------------------------------------------------------
Dr. Samuel Poncé
Laboratory of theory and simulation of materials
Ecole polytechnique fédérale de Lausanne
Switzerland
Phone: <span>+41 21 693 50 10 </span><br> email: <a href="mailto:samuel.ponce@epfl.ch" target="_blank">samuel.ponce@epfl.ch</a>
web: <a href="https://people.epfl.ch/samuel.ponce/?lang=en" target="_blank">https://people.epfl.ch/samuel.ponce/?lang=en</a>
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