[gmx-users] Optimal Hardware for Gromacs

[Igor Leontyev]

Hi,
there is a question for hardware experts. What is the optimal hardware to
achieve better scalability in parallel MD simulations of 10K-100K atoms?

Probably, it should be a cluster of multi-cpu, multi-core units with fast
interconnection. In this case, what is the optimal=performance/price
configuration for the units? Or in greater details the choice should be:
1) Intel or AMD?
2) Server cpus (Xeon/Opteron) or Desktop cpus (i7/Phenom)?
(The problem is that for the cheaper option (Desktop cpus) there is no
multi-cpu
motherboards available on a market. May be somebody knows the appropriate MB
model.)
3) 4-, 6- or 8-core cpus? See Opteron 6134 which has 8 cores of 2.3 Ghz.
4) Is there network solution faster than 1 Gbps for a reasonable price?

Or may be the optimum is some preassembled workstation or cluster
available on a market for a reasonable price.

Resuming the subject: what is the optimal hardware with a budget ~$10K?
April 2010