[DFTB-Plus-User] Use dftb+ by combing MPI with OpenMP
balint.aradi at bccms.uni-bremen.de
Tue Mar 1 16:33:10 CET 2011
> 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.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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