<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<p><font size="-1">ehm ... <br>
</font></p>
<p><font size="-1">I should have read the guide before answering,
sorry Guido, <br>
</font></p>
<p><font size="-1">I surely would have been more helpfull <br>
</font></p>
<p><font size="-1">following the indications that the cineca module
qe/6.3_knl prints out when it is loaded and using the
bind-cpu option of srun <br>
</font></p>
<p><font size="-1">srun --bind-cpu=cores pw.x < pwin > pwout <br>
</font></p>
<p>the 6.3 works smoothly also for cpu-per-task=2 and
tasks-per-node=68 <br>
</p>
<div class="moz-cite-prefix">Pietro <br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 31/01/19 14:41, Guido Fratesi wrote:<br>
</div>
<blockquote type="cite"
cite="mid:a383ceac-5067-4ddf-e1e6-10fff0d39fdf@unimi.it">Dear
Pietro, Paolo and Davide,
<br>
<br>
thank you for your hints. Indeed by changing the number of CPUs
the calculation *may* converge also with QE6.3. For example:
<br>
<br>
2pools-x-34cpus-x-2omp (ie #MPIxOpenMP cores = #cpus)
<br>
2pools-x-8cpus-x-2omp
<br>
6pools-x-8cpus-x-2omp
<br>
<br>
are OK, but
<br>
<br>
2pools-x-68cpus-x-1omp (ie #MPIxOpenMP cores = #cpus)
<br>
<br>
does not converge again, although I'm not asking for more tasks
than cpus (see Pietro's comment). Also, KNL nodes in A2 should
support hyperthreading (4x)
<a class="moz-txt-link-freetext" href="https://wiki.u-gov.it/confluence/display/SCAIUS/UG3.1%3A+MARCONI+UserGuide#UG3.1:MARCONIUserGuide-SystemArchitecture">https://wiki.u-gov.it/confluence/display/SCAIUS/UG3.1%3A+MARCONI+UserGuide#UG3.1:MARCONIUserGuide-SystemArchitecture</a>
so I would not expect that asking for a number of threads that is
twice the number of allocated cpu's would be a problem - nor it is
for QE6.0 and for the inputs with the molecule/surface.
<br>
<br>
I though this could be related to the size of the system since I
had no problems with the heavier molecule/surface case; however,
the problem is also present for larger, clean-Au(111), unit cells.
<br>
<br>
I can now circumvent the issue, thank you. I'd also be curious to
know what is the reason...
<br>
<br>
Guido
<br>
<br>
<br>
<br>
<br>
</blockquote>
</body>
</html>