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

[Lars Blumenthal]

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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