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