[Wien] parallel instalation of Wien2k: elpa, fftw

[Laurence Marks]

Adding a little, my opinion.

If it is a large supercomputer, use whatever mpi they have. Sometimes these
are tuned. Wien2k can use any of them, you just need to tweak the
compilation libraries.

If it is your cluster, I find the Intel mpi to be reliable and easy to use
(and free).

If the supercomputer has many different, Intel mpi might be best as it is
often cleaner when things crash (or at least was).

On Fri, Jul 9, 2021 at 4:10 PM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> > after a year, I am returning to this thread, because I highly need
> > optimized wien2k, capable of treating very large systems.
> >
> > a) For parallel installation, is IntelMPI better than an  OpenMPI built
> > with  Intel ?
>
> The default parameters of wien2k work with intel-mpi, for open-mpi you
> need to adapt the mkl-blacks library. And openmpi should be properly
> installed.
>
> > b) Is ELPA needed for fast parallel Wien2K ? There is already MKL.
> One can use only Scalapack, which is in the mkl. However, the ELPA
> libraries are significantly faster. So I highly recommend them.
> >
> > c) Parallel FFTW3 is a must, right ?
>
> Yes.
>
> In any case, the mpi version needs the corresponding hardware with fast
> network (infiniband) or at least a good multicore cpu.
>
>
-- 
Professor Laurence Marks
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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