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<div class="moz-cite-prefix">Dear Lorenzo,</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">thanks for the workflow:)</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Kind regards,</div>
<div class="moz-cite-prefix">Tobias Kloeffel</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 11/27/19 1:58 PM, Tobias Kloeffel
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:28415c35-2ab1-de92-7c0a-4c155c7f1ef1@fau.de">
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<div class="moz-cite-prefix">Dear Samuel,</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">thanks, yes that is a reasonable way
to implement small changes without any side effects.</div>
<div class="moz-cite-prefix">However, as most of my work will
likely effect the core of QE I am not sure if this is the way to
proceed.</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">I will check with Paolo in private:)</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Kind regards,</div>
<div class="moz-cite-prefix">Tobias</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 11/27/19 1:00 PM, Samuel Poncé
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAESzT+7n4W0=hxn-Xb1fmTWd7+=WjupeRGqBdNX-ysoftkVXKA@mail.gmail.com">
<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" moz-do-not-send="true">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"
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" target="_blank"
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>
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target="_blank" moz-do-not-send="true">developers@lists.quantum-espresso.org</a><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>
_______________________________________________<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"><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>
email: <a href="mailto:samuel.ponce@epfl.ch" target="_blank" moz-do-not-send="true">samuel.ponce@epfl.ch</a>
web: <a href="https://people.epfl.ch/samuel.ponce/?lang=en" target="_blank" moz-do-not-send="true">https://people.epfl.ch/samuel.ponce/?lang=en</a>
------------------------------------------------------------------------------------------------</pre>
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<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" moz-do-not-send="true">tobias.kloeffel@fau.de</a>
</pre>
</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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