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
Moderators: Global Moderator, Moderator
-
scotterdavid
- Newbie
- Posts: 2
- Joined: Thu May 31, 2012 5:45 pm
Installation of VASP 5* on a Westmere cluster
Last edited by scotterdavid on Thu May 31, 2012 5:59 pm, edited 1 time in total.
-
alex
- Hero Member
- Posts: 585
- Joined: Tue Nov 16, 2004 2:21 pm
- License Nr.: 5-67
- Location: Germany
Installation of VASP 5* on a Westmere cluster
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
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
Last edited by alex on Mon Jun 18, 2012 9:28 am, edited 1 time in total.