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<p>This is for future reference: With Paolo's help, I found out that
I had to recompile QE.<br>
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>
However, it does work with the pwscf version (also v.6.1) I
compiled myself.<br>
<br>
Many thanks to Paolo and best wishes,<br>
<br>
Lars<br>
<span class="">PhD Student <br>
EPSRC Centre for Doctoral Training on Theory and Simulation of
Materials <br>
Imperial College London
</span></p>
<br>
<div class="moz-cite-prefix">On 30/05/18 12:36, Paolo Giannozzi
wrote:<br>
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<div>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>
<br>
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Paolo<br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Wed, May 30, 2018 at 11:58 AM, Lars
Blumenthal <span dir="ltr"><<a
href="mailto:lars.blumenthal11@imperial.ac.uk"
target="_blank" moz-do-not-send="true">lars.blumenthal11@imperial.ac.uk</a>></span>
wrote:<br>
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<p>Does anyone have any advice/feedback?<br>
<br>
Many thanks,<br>
</p>
<p>Lars<span class=""><br>
PhD Student <br>
EPSRC Centre for Doctoral Training on Theory and
Simulation of Materials <br>
Imperial College London </span></p>
<div>
<div class="h5"> <br>
<div class="m_-5893252416424499142moz-cite-prefix">On
25/05/18 17:03, Lars Blumenthal wrote:<br>
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<div>
<div class="h5">Hi everyone, <br>
<br>
I am trying to do scf calculations using the HSE
functional with PWSCF v.6.1 (svn rev. 13369). <br>
<br>
When I don't use parallelisation over k-points, i.e.
when I don't specify npools, the calculation runs
successfully. <br>
However, as soon as I try to make use of npools, the
calculation crashes with: <br>
<br>
DPOTRF exited with INFO= 7 <br>
Error in routine DPOTRF (1): <br>
Cholesky failed in aceupdate. <br>
<br>
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>
<br>
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>
<br>
Many thanks and best wishes, <br>
<br>
Lars Blumenthal <br>
PhD Student <br>
EPSRC Centre for Doctoral Training on Theory and
Simulation of Materials <br>
Imperial College London <br>
<br>
<br>
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<br>
-- <br>
<div class="gmail_signature" data-smartmail="gmail_signature">
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<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>
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