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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