[Wien] ELPA

[Arthur H. Edwards]

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