[Beowulf] Re: Barcelona vs. Woodcrest, computational chem

[Joe Landman]

Guilherme Menegon Arantes wrote:

> Also MOLCAS is a serial code in any Multi-ref part, so no use for extra 
> cores/processors.
> Gaussian is rather limited for Multi-ref QM. So, I guess you will either
> use it for other kinds of calculations or will gave up using it in favor
> of only MOLCAS (or MOLPRO, GAMESS, etc...).
> 
> 
>> As usual, real use case tests are the most realistic predictor of 
>> performance.
> 
> 
> Joe is right here, but sometimes the hardware is just not avalaible to
> testing.

Hey, if someone wants to provide a binary (or source and compilation 
help), a data set, I have a 64 bit machine with 5.5TB of disk and a 600+ 
MB/s pipe to disk ... (which is going with me to Ohio Linux Fest).


-- 
Joseph Landman, Ph.D
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Scalable Informatics LLC,
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