[QE-users] [QE-GPU] nscf calculation problem

[Paolo Giannozzi]

On Thu, Oct 22, 2020 at 4:36 PM lorenzo bastonero <
lorenzo.bastonero at edu.unito.it> wrote:


> I need to calculate several bands (i.e. 8000) for GW calculations.


it's not "several bands", it's "a lot of bands". QE is not optimized for
such a case (and I don't think it will ever be).
The printout of the amount of RAM is not meant to give a reliable estimate
but just an order of magnitude

Paolo


> Running on 2 nodes with npool 2, the dynamical RAM per process is above
> 16Gb. I tried out with npool 1, but I encountered the error "S matrix not
> positive definite”. I decided then to try with 4 nodes and npool 2 with the
> option diago_david_ndim='2', then the dyn RAM/process is 14.97Gb, so it has
> to work now. But the calculation stops without the “CRASH” file and in the
> output I got "2 total processes killed (some possibly by mpirun during
> cleanup)”. In the slurm-output there are several segmentation fault error
> messages.
> I also discussed the problem with my supervisor but we are puzzled.
>
> Any suggestions on what to do?
>
> You’ll find attached the main outputs.
>
> Thanks for your precious time.
>
> Kind regards,
>
> Lorenzo Bastonero
>
>
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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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