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

[Paolo Giannozzi]

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> 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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