[molpro-user] hardware suggetions for single Molpro workstation

[Jonathan Dundas]

Hello,

I work in the IT department for a professor that is purchasing a new system to specifically run Molpro for parallel execution, and he asked us to help him put something together in his budget, which is unfortunately quite small, and I would really appreciate some input from other Molpro users!

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

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:

single quad core Xeon E5603 1.6Ghz 4MB L3 cache
2GB RAM
simple raid-5 of 3 500GB SATA 7.2KRPM drives
Nvidia Tesla C2050 w/ 3GB of RAM
(links:
http://www.nvidia.com/docs/IO/43395/NV_DS_Tesla_C2050_C2070_jul10_lores.pdf
http://www.nvidia.com/object/personal-supercomputing.html
)

Any thoughts or suggestions on how to change the spec would be greatly appreciated!

Thanks for your time,
Jonathan