[Beowulf] Cluster questions for Quantum Chemistry

David J Giesen david.giesen at kodak.com
Tue Feb 17 15:58:57 EST 2004


Hello-

(Apologies to those who have seen a similar question on the CCL mailing
list)

We may be in the market for a new Linux cluster these days. 
Unfortunately, I haven't kept up on all the latest issues, and I'd
appreciate any answers you all have for any of these questions.

We want to run mainly QM codes such as Gaussian 98/Gaussian 03, Jaguar
and PQS on these
machines with linux.  We'd likely be running in parallel, typically
across 3-4 dual-processor nodes.

1) Xeon vs P4:  
[a] At the same GHz and front-side bus speed is there a difference in
performance between these chips?

[b] Is there a difference in reliability?

2) AMD Opteron vs Athlon: 
[a] Does any QM code actually take advantage of Opteron's 64-bit
technology? 

[b] Have people moved away from Athlon boxes because of heat problems?

3) AMD vs Intel: How to compare speeds between these two different types
of processors for QM codes?  Does an Athlon 2800 (2.08 GHz) run more
like a 2.0 GHz P4 or a 2.8 GHz P4?

3) How important is front-side bus speed these days for quantum
chemistry problems?

4) How important are 100 MHz ethernet versus 1 Gb ethernet connections
between the nodes for quantum chemistry problems?

Thanks in advance!

Dave

Any questions which highlight out my extreme stupidity are a result of
exactly that (my own stupidity) rather than a reflection on the
positions of the Eastman Kodak Company.

-- 
Dr. David J. Giesen
Eastman Kodak Company                           david.giesen at kodak.com
2/83/RL MC 02216                                (ph) 1-585-58(8-0480)
Rochester, NY 14650                             (fax)1-585-588-1839


-- 
Dr. David J. Giesen
Eastman Kodak Company                           david.giesen at kodak.com
2/83/RL MC 02216                                (ph) 1-585-58(8-0480)
Rochester, NY 14650                             (fax)1-585-588-1839

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