[DFTB-Plus-User] Parallel OpenMP with the DFTB+ API

Bálint Aradi aradi at uni-bremen.de
Tue Nov 26 16:37:41 CET 2019

Dear David,

> Simply doing 'export OMP_NUM_THREADS=6' and running my code is just 
> using 1 thread. I did manage to run DFTB+ directly on 6 threads with
> the above command though...

Actually, that should work exactly this way. Are you sure, you linked
the right (threaded) lapack/blas libraries to your application, when you
linked it with the library?

Note: When you compile DFTB+ with API support (-DWITH_API) and install
it (via `make install`), it will create
_install/lib/pkgconfig/dftbplus.pc. This file contains the flags which
were used to link the DFTB+ standalone. If that standalone shows proper
threading behaviour, an application using the library (which was
produced during the same build) should show it as well, provided you use
the same flags.

Best regards,


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

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