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<p>Does anyone have any advice/feedback?<br>
<br>
Many thanks,<br>
</p>
<p>Lars<br>
PhD Student
<br>
EPSRC Centre for Doctoral Training on Theory and Simulation of
Materials
<br>
Imperial College London
</p>
<br>
<div class="moz-cite-prefix">On 25/05/18 17:03, Lars Blumenthal
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:c435b6de-b408-e841-b89c-d37ee9d08568@imperial.ac.uk">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>
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