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

David Furman sirok4 at gmail.com
Tue Nov 26 14:53:04 CET 2019

I was wondering if (and how) it's possible to use DFTB+ via its newly
developed API with OpenMP capabilities.
I have interfaced my code to the API (to retrieve the total energy and
forces for the system), but since each energy calculation is rather
slow, I am interested in boosting the calculation speed for each
energy/force evaluation. I haven't found a relevant example with OpenMP
in the tests/api/mm directory, and was hoping someone here may help.

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

Many thanks,


David Furman, PhD, MRSC
Herchel Smith Research Fellow
Department of Chemistry
University of Cambridge
Lensfield Road
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