[Wien] ELPA

[Peter Blaha]

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

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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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