Hello,
(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
limitation)
- benchmark data and experiences are welcome (beside those given on the Molpro
web site)
Thanks for your help!
Bye
Elmar
--
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Elmar Gerwalin , University of Kaiserslautern,Germany
Dept. of Theoretical Chemistry
and IT Service Team
[EMAIL PROTECTED] 0631-205-2749
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