[Beowulf] Barcelona vs. Woodcrest, computational chemistry research

Joe Landman landman at scalableinformatics.com
Wed Sep 26 09:00:55 PDT 2007

Hi Andrew:

andrew holway wrote:
> Multi reference quantum chem. Gaussian and Molcas.

Without doing a benchmark it will be quite hard to indicate which one 
may be faster.

Barcelona is a quad core with a good memory system (relative to the 
Clovertown).  If your problems are large enough to spill to disk for 
matrix elements, then it isn't likely that the CPU performance would be 
the dominating factor.  If you have enough ram that your problem remains 
in ram (as I remember, multi-reference qchem tends to be ... large ...) 
then you may find that your performance is more dominated by memory 
access patterns, for which Barcelona might be better.  If you were doing 
pure DFT, well, that can, for some problems, fit almost entirely in 
cache.  In which case, it makes sense to get the largest cache chip you 
can get.

As usual, real use case tests are the most realistic predictor of 


> Andy

Joseph Landman, Ph.D
Founder and CEO
Scalable Informatics LLC,
email: landman at scalableinformatics.com
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