[DFTB-Plus-User] 1.3.1 dftb+ parallelization

[Bálint Aradi]

Dear Maxim,

> Could you tell me more details about the parallelization of the current
> version? I know, there is a special MPI version, but the "OpenMP
> parallelization" is a feature of 1.3.1
> Is it enough to compile it in some custom way (I mean, compilers opts
> like -qopenmp), or how can I use it? Thank you

Yes, for the normal (serial) version, it is enough to compile it with an
OpenMP aware compiler (probably all Fortran compilers by now). However,
you should make sure, that you are also linking the code against a
threaded BLAS/LAPACK implementation (e.g. intel MKL), as most time is
spent in those routines. If your BLAS/LAPACK can only run non-threaded,
you won't profit much from all the other OpenMP parallelization in the code.

  Best regards,

  Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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