M. on parallel architecture

Elmar Gerwalin elg at chemie.uni-kl.de
Fri Jan 10 16:59:48 GMT 2003

(maybe) our group is going to by new workstations, therefore I'm interested in 
the features and benchmarks of Molpro running on parallel systems.
The Manual and online informations are few....

A few details I'm interested in:

- which features of Molpro run in principal on  MPI, which on SMP systems ?
 ( SingleDeterminant (HF,DFT; Geom.Opt.), MultiReference and CCSD(T) are of 
most importance to us)

- how much "active electrons" can be calculated on 32 bit parallel job ?
 (This was a main advantage of 64 bit systems formerly)

- can parallel jobs allocate more than 4 GB of RAM total (say 8*1GB) ?
  (then 64 bit architecture would not be needed only because of the 4 GB-RAM 

- benchmark data and experiences are welcome (beside those given on the Molpro 
web site)

Thanks for your help!

Elmar Gerwalin ,   University of Kaiserslautern,Germany
                   Dept. of Theoretical Chemistry
                   and  IT Service Team
                   elg at chemie.uni-kl.de    0631-205-2749

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