[Wien] ELPA

[Laurence Marks]

You should try hard to use a vendor supplied version of scalapack which
includes blacs. You will need scalapack/lapack as ELPA only replaces the
matrix eigensolution, not everything.

If you have Intel CPUs then the mkl version is good. I think there are
versions for other OS.

---
Professor Laurence Marks (Laurie)
www.numis.northwestern.edu
https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sun, Aug 25, 2024, 14:34 Arthur H. Edwards <edwardsah3 at fastmail.fm>
wrote:

> Thanks to both of you for your recommendation. I'm working on installing
> ELPA on kubuntu, as a test for the larger machines. It says it requires
> BLACS, at least part of which resides under scalapack. The latest version
> I'm finding is 1997 in netlib. That compilation seems to require a static
> version of the libraries. Am I mistaken?
>
> Art Edwards
>
> --
>   Arthur H. Edwards
>   edwardsah3 at fastmail.fm
>
> On Sun, Aug 25, 2024, at 9:28 AM, Peter Blaha wrote:
> > In addition to what Laurence said:
> >
> > With mpi you should ALWAYS use ELPA, as it is MUCH faster than scalapack.
> >
> > You should always run a few tests, how many cores (nodes) are efficient
> > for a particular system size.
> > For your 200 atom bulk systems I'd expect that 64-256 cores are enough.
> > Using more cores may not scale anymore and can even slow down the
> > calculations,  ....
> >
> > Am 25.08.2024 um 00:35 schrieb Arthur H. Edwards:
> >> At approximately what dimension does ELPA become useful. I plan on
> doing single point, total energy calculations to calculate hyperfine
> parameters for ~216 atom cells of SiC, GaN/AlN with defects having symmetry
> of C3v, or C2v. I will be computiing on an MPI system with between hundreds
> and thousands of nodes, each with between 16 and 32 processors. We use
> openmpi and openblas.
> >>
> >>
> >> Thanks,
> >>
> >> Art Edwards
> >
> > --
> > -----------------------------------------------------------------------
> > Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > Phone: +43-158801165300
> > Email: peter.blaha at tuwien.ac.at
> > WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
> > -------------------------------------------------------------------------
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20240825/477accfa/attachment.htm>