[DFTB-Plus-User] Parallel DFTB+

[Bálint Aradi]

Dear Natalia Karimova,

scaling depends on a lot of factors, especially on the size of your
system and the interconnect between the nodes on your machine. Usually,
I won't expect much improvements by going from 1 node to 2 with 24
processor each, unless your system is large enough (many thousands of
atoms), as otherwise the communcation bottleneck kicks in very rapidly.

As for the mpirun command, you should the appropriate one for your
MPI-framework (usually mpirun or mpiexec). Also, make sure, that you use
a DFTB+ binary which had been compiled with MPI-support.

  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/


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