[DFTB-Plus-User] Use dftb+ by combing MPI with OpenMP

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Tue Mar 1 16:33:10 CET 2011

Dear Cheng,

> I would like to run some MD simulations in parallel using 8 nodes which are on different computers, but I can not see the dftb+ thread in each node. How could I use dftb+ by combing MPI with OpenMP? In this case, the MPI can start one process on each node, and each of the node has  number of threads controlled by OpenMP.

 We are working on an MPI parallelized version of DFTB+, but is not
productional yet. Currently DFTB+ only supports OpenMP parallelization
on SMP machines.

  Best regards,


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

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