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<div class="moz-cite-prefix">Dear Paolo,</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">yes I do know the differences and I am
also aware of some differences in the implementation of QE CP /
CPMD</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Either just to the CP code of QE or in
general to QE.</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">However, QE is more 'alive' than CPMD
so if you are interested we should try to get to some sort of
workplan, discuss what changes you would accept and what not.<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 11/27/19 12:51 PM, Paolo Giannozzi
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAPMgbCv7NNuM58hC9x3cA9Nd7SaYFtLq0ix8+xwp3SFfjnZGYw@mail.gmail.com">
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<div>Interesting, but ... it seems to me that you have been
working on "CPMD" from <a href="http://www.cpmd.org"
moz-do-not-send="true">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"
moz-do-not-send="true">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" moz-do-not-send="true">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" moz-do-not-send="true">tobias.kloeffel@fau.de</a><br>
<br>
_______________________________________________<br>
developers mailing list<br>
<a href="mailto:developers@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">developers@lists.quantum-espresso.org</a><br>
<a
href="https://lists.quantum-espresso.org/mailman/listinfo/developers"
rel="noreferrer" target="_blank" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/developers</a><br>
</blockquote>
</div>
<br clear="all">
<br>
-- <br>
<div dir="ltr" class="gmail_signature">
<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>
</blockquote>
<p><br>
</p>
<pre class="moz-signature" cols="72">--
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: <a class="moz-txt-link-abbreviated" href="mailto:tobias.kloeffel@fau.de">tobias.kloeffel@fau.de</a>
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