Installation of VASP 5* on a Westmere cluster
Posted: Thu May 31, 2012 5:59 pm
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.
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.