Building a cluster to run Molpro

Wheeler, Dr M.D. mdw10 at
Wed Jul 16 10:04:50 BST 2003

Dear All,
We are putting together a new multiprocessor (8 or 10) machine to run molpro and would like some advice on what hardware would be recommended by experienced users.
Which is better, Intel Xeon or AMD MP??  Is a sensible configuration to have one mainboard acting as a master node (with striped pair of HDD for efficient disk I/O) and the other mainboards acting as slaves??  Or is it better to have a more general set up that has disks connected to all of the nodes??  How much memory per processor is recommended >1GB??

Also, is the PGF compiler best, the standard version appears to parallelize for up to 4 processors, I guess the CDK is required for bigger applications.

Any suggestions are welcomed, thanks in advance,

Dr. Martyn D. Wheeler
Department of Chemistry
University of Leicester
University Road
Leicester, LE1 7RH, UK.
Tel (office): +44 (0)116 252 3985
Tel (lab):    +44 (0)116 252 2115
Fax:          +44 (0)116 252 3789
Email:        martyn.wheeler at

More information about the Molpro-user mailing list