[QE-users] parallelization of pw.x

[Giuseppe Mattioli]

Dear Michal
Speed-up wrt what?

>    PWSCF        :   1d 4h27m CPU      7h43m WALL

AFAIK, the sensible quantity is WALL...
HTH
Giuseppe

Quoting Michal Krompiec <michal.krompiec at gmail.com>:

> Hello,
> I am trying to run a calculation on a 2D slab with a bit of adsorbate (119
> atoms in total), and I would like to parallelize it as much as possible. I
> am using a 3 3 1 Monkhorst-Pack grid (so I have 5 k-points).
> I tried using -npool 5 -nt 4 using 20 MPI processes and 5 threads per
> process but, as it seems, the speedup was just 3.7x:
>    PWSCF        :   1d 4h27m CPU      7h43m WALL
> What could have gone wrong, is there anything "obvious" I can do to
> diagnose the problem? I am using QE 6.4rc, compiled with gcc and OpenMPI,
> without ELPA.
>
> Best regards,
>
> Michal Krompiec
>
> Merck KGaA and University of Southampton



GIUSEPPE MATTIOLI
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