[Wien] [SPAM?] Re: Parallel execution on new Intel CPUs

[Laurence Marks]

Two things:

1) The CPU you have looks interesting. Can you please run and post the
benchmark from the Wien2k page for different omp (and mpi would be good).
It would be good to know what the "Hybrid Core" architecture does with
Wien2k. For mpi elpa is much better -- it can also be better for non-mpi.

2) It is established lore in the DFT community that increasing the
"smearing" assists convergence. However, not all lore is true. I am aware
of zero evidence for this with the current Wien2k mixer, so I suggest
sticking with room temperature rather than 1500K. More important is a
well-posed problem. For more see
http://www.numis.northwestern.edu/Presentations/DFT_Mixing_For_Dummies.pdf

On Tue, Feb 14, 2023 at 5:18 PM pluto via Wien <
wien at zeus.theochem.tuwien.ac.at> wrote:

> Dear Prof. Blaha,
>
> Thank you for comments.
>
> At the moment I have 56 k-points in a big slab of one of the ternary
> magnetic 2D materials. Perhaps I can reduce k-points, something to test.
> Also now I see that my 56 k-points are compatible with 1:localhost lines
> :-)
>
> Also, for now it does not want to converge after 40 iterations with TEMP
> 0.002, for a while I was trying TEMP 0.004, and now I am trying TEMP
> 0.01. Maybe I should start with a smaller slab...
>
> Some info you asked for:
>
> The i7-13700K CPU has 8 P-cores (fast) and 8 E-cores (slow), so 16 total
> physical cores. Each P-core has 2 threads, so there are total of 24
> threads. Many other new Intel CPUs are the same. I don't think there is
> an easy way to enforce certain task on a certain core, and probably it
> makes no sense, because the CPU for sure has thermal control over
> different cores etc.
>

-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en
<http://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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