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Installation of VASP 5* on a Westmere cluster

Posted: Thu May 31, 2012 5:59 pm
by scotterdavid
Hello,

This really an enquiry rather than a problem. I'm new to VASP and I'm in the process of installing it on our computational cluster for our users. The cluster is a Westmere cluster running RHELS Linux 5.3 and we have IB support.

The Intel compilers and MKL libraries are available on the system, however I'm interested to know which BLAS/LAPACK libraries provide the best performance. The alternatives are the ATLAS libraries and the GOTO libraries -- either would need to be installed on the cluster as part of this process. I've read that the GOTO libraries provide the best performance -- can anyone please confirm this?

On the other hand is it good enough to stick with what we have installed (Intel MKL libraries) or should we go for an alternative. I would apprecaite your views/experiences, please.

Best regards -- David.

Installation of VASP 5* on a Westmere cluster

Posted: Mon Jun 18, 2012 9:28 am
by alex
Hi,

you should give it a try and test all of the libraries. If you win, e.g. 1% of speed, you gain ~3 days computer time per year. It's the most efficient way to save money, protect the environment, ...

Cheers,

alex