This is for future reference: With Paolo's help, I found out that I had
to recompile QE.
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.
However, it does work with the pwscf version (also v.6.1) I compiled myself.
Many thanks to Paolo and best wishes,
Lars
PhD Student
EPSRC Centre for Doctoral Training on Theory and Simulation of Materials
Imperial College London
On 30/05/18 12:36, Paolo Giannozzi wrote:
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.
Paolo
On Wed, May 30, 2018 at 11:58 AM, Lars Blumenthal
<[email protected]
<mailto:[email protected]>> wrote:
Does anyone have any advice/feedback?
Many thanks,
Lars
PhD Student
EPSRC Centre for Doctoral Training on Theory and Simulation of
Materials
Imperial College London
On 25/05/18 17:03, Lars Blumenthal wrote:
Hi everyone,
I am trying to do scf calculations using the HSE functional with
PWSCF v.6.1 (svn rev. 13369).
When I don't use parallelisation over k-points, i.e. when I don't
specify npools, the calculation runs successfully.
However, as soon as I try to make use of npools, the calculation
crashes with:
DPOTRF exited with INFO= 7
Error in routine DPOTRF (1):
Cholesky failed in aceupdate.
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.
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?
Many thanks and best wishes,
Lars Blumenthal
PhD Student
EPSRC Centre for Doctoral Training on Theory and Simulation of
Materials
Imperial College London
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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