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<p>Sure, I attached it to this email.<br>
<br>
Best wishes,<br>
<br>
Lars<br>
</p>
<br>
<div class="moz-cite-prefix">On 30/05/18 15:12, Azadi, Sam wrote:<br>
</div>
<blockquote type="cite"
cite="mid:4B00501C-C672-4C9A-B4A9-9B31F829D13C@ic.ac.uk">
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Lars—
<div class=""><br class="">
</div>
<div class="">Would you share your make.inc file for other users
of QE on ARCHER?</div>
<div class="">Best, Sam</div>
<div class="">——</div>
<div class="">Sam Azadi</div>
<div class="">Imperial College London</div>
<div class=""><br class="">
</div>
<div class="">
<div>
<blockquote type="cite" class="">
<div class="">On 30 May 2018, at 14:49, Lars Blumenthal <<a
href="mailto:lars.blumenthal11@imperial.ac.uk" class=""
moz-do-not-send="true">lars.blumenthal11@imperial.ac.uk</a>>
wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div text="#000000" bgcolor="#FFFFFF" class="">
<p class="">This is for future reference: With Paolo's
help, I found out that I had to recompile QE.<br
class="">
At first I was running the pwscf v.6.1 that was
precompiled on ARCHER and in that case the
parallelisation over k-points didn't work when using
hybrid functionals.<br class="">
However, it does work with the pwscf version (also
v.6.1) I compiled myself.<br class="">
<br class="">
Many thanks to Paolo and best wishes,<br class="">
<br class="">
Lars<br class="">
<span class="">PhD Student <br class="">
EPSRC Centre for Doctoral Training on Theory and
Simulation of Materials <br class="">
Imperial College London </span></p>
<br class="">
<div class="moz-cite-prefix">On 30/05/18 12:36, Paolo
Giannozzi wrote:<br class="">
</div>
<blockquote type="cite"
cite="mid:CAPMgbCvZs9i=_VxKE91FtEu3oN0ktCzhs_MBuASxwwNUR3Gi3w@mail.gmail.com"
class="">
<div dir="ltr" class="">
<div class="">I made a quick test on a reduced
version of your job and found no problems, but the
original job requires a larger machine and I have
no time to work on it now.<br class="">
<br class="">
</div>
Paolo<br class="">
</div>
<div class="gmail_extra"><br class="">
<div class="gmail_quote">On Wed, May 30, 2018 at
11:58 AM, Lars Blumenthal <span dir="ltr"
class="">
<<a
href="mailto:lars.blumenthal11@imperial.ac.uk"
target="_blank" moz-do-not-send="true"
class="">lars.blumenthal11@imperial.ac.uk</a>></span>
wrote:<br class="">
<blockquote class="gmail_quote" style="margin:0 0
0 .8ex;border-left:1px #ccc
solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF" class="">
<p class="">Does anyone have any
advice/feedback?<br class="">
<br class="">
Many thanks,<br class="">
</p>
<p class="">Lars<span class=""><br class="">
PhD Student <br class="">
EPSRC Centre for Doctoral Training on
Theory and Simulation of Materials <br
class="">
Imperial College London </span></p>
<div class="">
<div class="h5"><br class="">
<div
class="m_-5893252416424499142moz-cite-prefix">On
25/05/18 17:03, Lars Blumenthal wrote:<br
class="">
</div>
</div>
</div>
<blockquote type="cite" class="">
<div class="">
<div class="h5">Hi everyone, <br class="">
<br class="">
I am trying to do scf calculations using
the HSE functional with PWSCF v.6.1 (svn
rev. 13369).
<br class="">
<br class="">
When I don't use parallelisation over
k-points, i.e. when I don't specify
npools, the calculation runs
successfully.
<br class="">
However, as soon as I try to make use of
npools, the calculation crashes with: <br
class="">
<br class="">
DPOTRF exited with INFO= 7 <br class="">
Error in routine DPOTRF (1): <br
class="">
Cholesky failed in aceupdate. <br
class="">
<br class="">
I have attached the corresponding output
file. Previously I have had the same
issue with another compound but in that
case npools = 2 actually did work and it
only crashed with the above error when
npools > 2. So it's not necessarily
that the parallelisation with npools
doesn't work at all. <br class="">
<br class="">
Not using the ACE algorithm makes the
calculation painfully slow so I'd like
to avoid that. Do you have any advice on
how to optimise the parallelisation of
hybrid DFT calculations in general?
<br class="">
<br class="">
Many thanks and best wishes, <br
class="">
<br class="">
Lars Blumenthal <br class="">
PhD Student <br class="">
EPSRC Centre for Doctoral Training on
Theory and Simulation of Materials <br
class="">
Imperial College London <br class="">
<br class="">
<br class="">
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<br class="">
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-- <br class="">
<div class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr" class="">
<div class="">
<div dir="ltr" class="">
<div class="">Paolo Giannozzi, Dip. Scienze
Matematiche Informatiche e Fisiche,<br
class="">
Univ. Udine, via delle Scienze 208, 33100
Udine, Italy<br class="">
Phone +39-0432-558216, fax +39-0432-558222<br
class="">
<br class="">
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