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Lars—
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<div class="">Would you share your make.inc file for other users of QE on ARCHER?</div>
<div class="">Best, Sam</div>
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<div class="">Sam Azadi</div>
<div class="">Imperial College London</div>
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<div class="">On 30 May 2018, at 14:49, Lars Blumenthal <<a href="mailto:lars.blumenthal11@imperial.ac.uk" class="">lars.blumenthal11@imperial.ac.uk</a>> wrote:</div>
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<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="">
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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>
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<div class="moz-cite-prefix">On 30/05/18 12:36, Paolo Giannozzi wrote:<br class="">
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<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="">
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Paolo<br class="">
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<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="">
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<p class="">Does anyone have any advice/feedback?<br class="">
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Many thanks,<br class="">
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<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>
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<div class="m_-5893252416424499142moz-cite-prefix">On 25/05/18 17:03, Lars Blumenthal wrote:<br class="">
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<div class="h5">Hi everyone, <br class="">
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I am trying to do scf calculations using the HSE functional with PWSCF v.6.1 (svn rev. 13369).
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When I don't use parallelisation over k-points, i.e. when I don't specify npools, the calculation runs successfully.
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However, as soon as I try to make use of npools, the calculation crashes with: <br class="">
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DPOTRF exited with INFO= 7 <br class="">
Error in routine DPOTRF (1): <br class="">
Cholesky failed in aceupdate. <br class="">
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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="">
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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?
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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="">
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-- <br class="">
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<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="">
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