[Wien] parallel instalation of Wien2k: elpa, fftw

[Peter Blaha]

> 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.

> 
> Miro
> 
> 
> 
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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