[molpro-user] scaling with number of processors

Benj FitzPatrick benjfitz at uchicago.edu
Thu Oct 30 18:59:10 GMT 2008

I am looking at getting another compute node for molpro and had a few questions
to which you probably have the answers.  I thought about posting this to the
list, but some people are kinda touchy regarding their code and speed/scaling,
and I didn't want to offend anybody.

My compute nodes right now have dual sockets and dual cores and molpro seems to
scale well in going from 1 to 4 processors.  The new machine (amd opteron) I was
looking at would be a quad socket quad core box.  Does molpro scale well up to
16 processors or would it be better to scale back to dual socket and quad core?
I mostly use CCSD(T), UMP2, and MCSCF.

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