[molpro-user] hardware suggetions for single Molpro workstation

[Gerald Knizia]

Jonathan Dundas wrote:
> His description so far was that they plan on doing matrix manipulations and associated operations, and specified as many cpu cores & as much ram we could fit into a box for around $4k.  With that price point & purpose in mind, and not knowing any better myself, a sample config we can afford will have:
>
> dual quad core Xeon E5620 2.4Ghz processors w/ 12MB L3 cache
> 24GB of RAM
> simple raid-5 of 3 500GB SATA 7.2KRPM drives
>   

Sounds good to me. If you can get some of the new Sandy Bridge 
processors instead of older Xeons, which can do 8 double precision flops 
per cycle instead of four, Molpro would also massively profit from that 
(in many calculations this actually would give you a performance boost 
of factor two).
Also,  depending on the calculations, more disk space might or might not 
be beneficial.

> Now alternatively I saw that Molpro supports CUDA and that instead of trying to buy up a lot of RAM and processor instead I could skimp on that and get a Tesla C2050 card instead.  What are the chances of it outperforming the above configuration with:
>   

Unlikely. CUDA support is still very preliminary and is not supported 
for all types of calculations. In the current development version the 
support has been extended, but in the production version more CPUs and 
more RAM would be much better.
-- 
Gerald Knizia