[DFTB-Plus-User] Parallel

[Bálint Aradi]

Dear Naga,

> I am using DFTB+, 1.3 version. To speed up the simulations, I would like
> to run it in parallel. Could some one please let me know the procedure
> to run it in parallel?

You can link it agains a threaded LAPACK/BLAS implementation (e.g.
OpenBlas, Intel MKL), so that the time critical part of your simulation
runs on several processors. If your system is rather big and you need
parallelisation over computing nodes, you would have to use
MPI-parallelization, which is available in DFTB+ 18.1.

  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/


-------------- 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/20180403/3849be7a/attachment.sig>