[DFTB-Plus-User] Run DFTB+ in serial

Bálint Aradi aradi at uni-bremen.de
Mon Aug 14 12:57:29 CEST 2017

Dear Robin,

> 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.

  Best regards,


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

-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 819 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20170814/5724a011/attachment.sig>

More information about the DFTB-Plus-User mailing list