[molpro-user] Molpro 2010.1 mppx

Joseph Lane jlane at waikato.ac.nz
Wed Feb 9 00:44:49 GMT 2011

Hi all

I'm having some difficulty running molpro 2010.1 using the mppx
parallelization across multiple nodes. Only the first node actually appears
to execute molpro, the other nodes remain idle, despite the Torque/Maui
batch scheduler clearly allocating both nodes. I have no such problems
running on multiple cores via mppx within a single node.

I have compiled molpro with icc and ifort version 11.1.038 and the internal
blas routines.

Any help would be greatly appreciated or advice from others who have
successfully implemented the mppx parallelization in a cluster environment.

Kind regards




Dr Joseph Lane

Lecturer in Physical and Theoretical Chemistry

Department of Chemistry

University of Waikato

Private Bag 3105

Hamilton 3240

New Zealand

Ph: +64-7-838-4466 ext 8549

Fax: +64-7-838-4219
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