[molpro-user] install on a opteron InfiniBand/Voltaire cluster

Reuti reuti at staff.uni-marburg.de
Thu Jun 15 11:55:39 BST 2006


Am 15.06.2006 um 09:00 schrieb Gert von Helden:

> Hi,
> we would like to install molpro 2006.1 on a cluster of opterons  
> that are connected by InfiniBand and Voltaire switches. Has anybody  
> out there done this before? I would appreciate any comments,  
> suggestions and help.

I'd suggest to compile GA with MPI and use a MPI implementation with  
InfiniBand support, e.g. MPICH2 (MVAPICH) or LAM/MPI as both  
integrate also well with SGE. Otherwise Open-MPI might also be an  
option. Only hidden thing for using MPI with Molpro was the setting  
of the job specific hostfile, as --mpirun-machinefile <hostfile>  
isn't well documented (as some custom settings for TCGMSG in Molpro).

Cheers - Reuti

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