[QE-users] HSE06 restart

[Giuseppe Mattioli]

Dear Aleksandra

30min could not be enough to ensure a clean exit of your job. Even  
though the code is much more faster than a few years ago in performing  
EXX calculations, this step


      Using ACE for calculation of exact exchange

can be quite long if your system is large, and there is no check of  
elapsed time during this part of the calculation (It could be  
admittedly useful...). I've managed to correctly restart huge HSE  
calculations (3000 electrons), but with a required walltime of let us  
say 24 h, it is safe to start with max_seconds=60000~65000 (and if you  
exit after 60000 seconds you spare 24000 seconds of your budget ;-) ).  
You can adjust your time buffer after a few calculations on the same  
system, because the duration of the EXX step depends more or less only  
on the features (electrons, cutoff, ...) of the system itself.
HTH
Giuseppe

Aleksandra Oranskaia <aleksandra.oranskaia at kaust.edu.sa> ha scritto:

> Hello dear developers of QE,
>
> Could you please share any hints on restarting HSE06 calculations?
>
> I usually put > 30min more in job submission scripts than I set  
> max_seconds in QE input, but it still does not help.
> From all my HSE06 jobs only twice the output of the stopped job was  
> written correctly and only once the job successfully restarted, in  
> all dozen cases I was loosing core-hours from my project allocation  
> :-(
>
> I would appreciate any advice on this issue.
>
> Thanks in advance,
> Alex.
> ___
> Aleksandra Oranskaia (M.Sc.)
> ChemS PhD student, KAUST
> Phone: +966 50 1335254
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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