[DFTB-Plus-User] Problem of parallel computing with openmpi

Bálint Aradi aradi at uni-bremen.de
Fri May 12 08:08:05 CEST 2017

Dear Tatsu,

> Actually I use a normal 1 Gb networking switch, rather than an
> infiniband switch, so it may be one of possible problems.
> I will try a larger number of atoms varying cores and nodes.

That is usually not that well suited for parallelized diagonalization,
as diagonalization is rather communication intense and needs a low
latency interconnect. However, as Ben suggested, you can parallelize
over k-points, as the diagonalization in each k-point can be carried out
independently on the nodes (no communication needed).

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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