[DFTB-Plus-User] Run DFTB+ in serial
aradi at uni-bremen.de
Mon Aug 14 12:57:29 CEST 2017
> Im running DFTB+ for some small jobs and only need i processor. I
> would like to run in serial on my cluster but due to pbs wait times
> it would be much more efficient for me to run on one processor only.
> Is there an input option to specify this. I suppose I can do this at
> compilation stage but this feels sub-optimal.
Setting the OMP_NUM_THREADS environment variable to 1, (e.g.
executing "export OMP_NUM_THREADS=1" when you use the BASH shell) should
restrict DFTB+ to launch only one single process/thread, even if it was
compiled with OpenMP support.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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