[Beowulf] Quantum Chemistry scalability for large number of processors (cores)

[Mikhail Kuzminsky]

Thu, 27 Sep 2012 11:11:24 +1000 от Christopher Samuel <samuel at unimelb.edu.au>:
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> On 27/09/12 03:52, Andrew Holway wrote:
> 
> > Let the benchmarks begin!!!
> 
> Assuming the license agreement allows you to publish them..

:-) For example: Gaussian-09/03/... licenses disallow you to publish any data which may harm Gaussian, Inc.
Therefore if you present speedup values which show good parallelization efficiency, and w/o any comparison w/other  programs, 
all will be OK.

There are also some other codes, which are free, even with GPL license. But I myself don't have high number of cores :-)

Mikhail

> 
> - -- 
>  Christopher Samuel        Senior Systems Administrator
>  VLSCI - Victorian Life Sciences Computation Initiative
>  Email: samuel at unimelb.edu.au Phone: +61 (0)3 903 55545
>  http://www.vlsci.org.au/      http://twitter.com/vlsci