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 performance.
Joe
Andy
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