[DFTB-Plus-User] Massive parallel calculation

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Thu Aug 16 13:20:38 CEST 2012


Hi,

> I do actually treat big systems with a few cores to, and I have no>
memory issue.
> 
> In fact,  I was just wondering if DFTB+ could be used on a massively
> parallel system. I don't think so, because time seem not to scale with
> number of cores over 8 or 12, but maybe someone has more experience with
> this.

 I am actively working now on the massive parallel version of the code,
which you'll be able to run also across machines. Whether this will be
faster as running it on a single multi core machine, will depend very
strongly on the systems sizes and your computational architecture.

  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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