[QE-users] 'Cholesky failed in aceupdate.' when using npools

[Azadi, Sam]

Lars—

Would you share your make.inc file for other users of QE on ARCHER?
Best, Sam
——
Sam Azadi
Imperial College London

On 30 May 2018, at 14:49, Lars Blumenthal <lars.blumenthal11 at imperial.ac.uk<mailto:lars.blumenthal11 at imperial.ac.uk>> wrote:


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 <lars.blumenthal11 at imperial.ac.uk<mailto:lars.blumenthal11 at imperial.ac.uk>> 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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