[Wien] 323 atoms, no symmetry ... is it doable ?

[Laurence Marks]

You need to understand more about Wien2k before you try something as
ambituous as this. Some comments:

a) You need to compile and check mpi version of Wien2k first. You are
currently not using it.
b) You have 4x4x5 k-points, which is way too many. The default (23.2) uses
2x2x2 and I would suggest just using 1 without shift at first. This will be
40 times faster.
c) Your calculation appears to have TsO2 in between an OH terminated
silicate on one side, and a (strange) Si terminated silicate on the other.
I suggest a far smaller cell using IO2 (similar, probably, to Ts) as a
sanity test first. I think your Si termination is probably wrong, and I
doubt that TsO2 is even remotely valid.
d) You appear from the dayfile and job output log to be running 32 k-point
parallel jobs, each with 4 OMP. I assume that you allocated 128 cores for
this, although your script appears to show #SBATCH=1 which is one node.
e) Assuming that you have allocated 128 cores, your machines file should
have
omp_global:4
1:localhost:32

332 atoms is not that large, although I think it will take forever to reach
anything reasonable as I don't think that your structure is realistic. For
context, I am currently running a 1212 atom calculation using 3 kpts on a
cluster using 224 Gold 6130 cores, with one iteration taking 90 minutes.

I suggest that you start with just calculating a surface slab of your
silicate to get that right and learn, before trying something this
ambitious.

On Sun, Jun 25, 2023 at 11:57 AM Ilias Miroslav, doc. RNDr., PhD. <
miroslav.ilias at umb.sk> wrote:

> Greetings,
>
> I was trying to kick on at least 1 SCF iteration within  the limit of 8
> hours, but now way. The system of 323 atoms was precisely prepared using
> w2web, I set up 32 threads with omp_global=4, but no way.
>
> Calculation remains in parallel lapw1, than got killed.
>
> I guess WIen2k can not do anything with such big systems on a good cluster
> like https://hpc.gsi.de/virgo/preface.html  ?
>
>
> All files are here:
>
>
> https://github.com/miroi/open-collection/tree/master/theoretical_chemistry/software/wien2k/runs/TsOO_on_quartz_G/TsOOQg
>
>
> Best,
>
> Miro
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-- 
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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