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
Founder and CEO
Scalable Informatics LLC,
email: [EMAIL PROTECTED]
web : http://www.scalableinformatics.com
http://jackrabbit.scalableinformatics.com
phone: +1 734 786 8423
fax : +1 866 888 3112
cell : +1 734 612 4615
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