<!DOCTYPE html>
<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p>Hi,</p>
<br>
<o:p> </o:p>
<blockquote type="cite"
cite="mid:SA3PR03MB746562B4E7F17790F50B49C4D1092@SA3PR03MB7465.namprd03.prod.outlook.com">
<div class="WordSection1">
<p class="MsoNormal">I am trying to set up WIEN2k ver 23.2 to
run on a SLURM cluster. I have gotten it to work with
SCALAPACK, runnning with a slurm batch submission script
through w2web by following the examples.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I have two issues.<o:p></o:p></p>
<ol style="margin-top:0in" type="1" start="1">
<li class="MsoListParagraph"
style="margin-left:-.25in;mso-list:l1 level1 lfo3">Is it
possible to make the “x dstart” button in the initialize web
interface submit its job with a script like is possible for
running SCF? Right now, it runs on the w2web node, and I
can’t use a preexisting .machines file because all jobs are
submitted through SLURM so the .machines needs to be
generated on the fly.</li>
</ol>
</div>
</blockquote>
<p>If you really want to run this in parallel on a compute node
(makes only sense for really big cases with 100 or more atoms/unit
cell), you have to do it similar as with the scf calculation and
execute it via a script.</p>
<p>A user could activate the -nodstart option in the
initialization and run dstart as "single program" with the
submission method.<br>
</p>
<blockquote type="cite"
cite="mid:SA3PR03MB746562B4E7F17790F50B49C4D1092@SA3PR03MB7465.namprd03.prod.outlook.com">
<div class="WordSection1">
<ol style="margin-top:0in" type="1" start="1">
<li class="MsoListParagraph"
style="margin-left:-.25in;mso-list:l1 level1 lfo3"><o:p></o:p><br>
</li>
<li class="MsoListParagraph"
style="margin-left:-.25in;mso-list:l1 level1 lfo3">I cannot
seem to get ELPA to work. It compiles fine and passes the
ELPA make check tests. However, when I try to run the TiC
example in the usersguide, I always get an error. I have a
feeling that ELPA is not using the correct kernel—is there a
way to specify that though WIEN2k, or should I set a default
ELPA kernel through ELPA ./configure?
<o:p></o:p></li>
</ol>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Here is a link to a zip file with what I
hope are the relevant files:
<a
href="https://tulane.box.com/s/ozohfwe0xyoipb8jzxeh3ec15imq1eam"
moz-do-not-send="true" class="moz-txt-link-freetext">https://tulane.box.com/s/ozohfwe0xyoipb8jzxeh3ec15imq1eam</a>.
My email got blocked when I attached them directly.
<o:p></o:p><o:p> <br>
</o:p></p>
</div>
</blockquote>
<p>I guess the only problem is that the TiC case is too small to run
in mpi parallel.</p>
<p>In WIEN2k one has to adapt the parallelization to the case one is
studying.</p>
<p>The openMP parallelization (on one node) works always, but is
efficient only up to 4 nodes. It should always be used.<br>
</p>
<p>The k-point parallelization is the second option, it is helpful
if one has many k-points in the input and the lapw1 step takes
more than eg. 20 seconds.</p>
<p>The last parllelization is via mpi using SCALAPACK and/or ELPA.
The latter is much more efficient, but works only if the problem
size (number of atoms ---> size of the eigenvalue problem)
exceeds a few thousands. Even with such intermediate sizes (NMAT
between 3000 -20000) the number of cores should not be too large,
otherwise communication wins and it takes longer than on fewer
cores.</p>
<p>For really large problems (NMAT up to 100000x100000) many cores
(eg. 512) can be used efficiently.</p>
<p><br>
</p>
<p>PS: I always compile ELPA without machine specific options and
let it decide on runtime what is available on the specific
hardware).</p>
<p><br>
</p>
<p>PPS: I'd also suggest to run the w2web interface ONLY on a local
workstation and setting up a case there. Only after the
initialization I'd migrate (migrate_lapw) this to a supercomputer
and run the scf there.</p>
<p><br>
</p>
<p>Best regards</p>
<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
WWW: <a class="moz-txt-link-freetext" href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a> WIEN2k: <a class="moz-txt-link-freetext" href="http://www.wien2k.at">http://www.wien2k.at</a>
-------------------------------------------------------------------------</pre>
</body>
</html>