[Wien] .machines for several nodes

[Laurence Marks]

As an addendum to what Peter said, "mpirun run_lapw" is totally wrong.
Remove the mpirun.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Thu, Oct 15, 2020, 03:35 Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> Well, 99% cpu efficiency does not mean that you run efficiently, but my
> estimat is that you run at least 2 times slower than what is possible.
>
> Anyway, please save the dayfile and compare the wall time of the
> different parts with a different setup.
>
> At least now we know that you have 24 cores/node. So the lapw0/dstart
> lines are perfectly ok.
>
> However, lapw1 you run on 3 mpi cores. This is "maximally inefficient".
> This gives a division of your matrix into 3x1, but it should be as close
> as possible to an even decomposition. So 4x4=16 or 8x8=64 cores is
> optimal. With your 24 cores and 96 atom/cell I'd probably go for 12
> cores in mpi and 2-kparallel jobs per node:
>
> 1:x073:12
> 1:x082:12
> 1:x073:12
> 1:x082:12
>
> Maybe one can even overload the nodes a bit using 16 instead of 12
> cores, but this could be dangerous on some machines because of your
> admins might have forced cpu-binding, .... (You can even change the
> .machines file (12-->16) "by hand" while your job is running (and maybe
> change it back once you have seen whether timing is better or worse).
>
> In any case, compare the timeings in the dayfile in order to find the
> optimal setup.
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