[gmx-users] Optimal Hardware for Gromacs

David van der Spoel spoel at xray.bmc.uu.se
Sun May 2 11:08:53 CEST 2010

On 2010-05-02 10.32, Alexey Shvetsov wrote:
> Hi,
> Actualy suppermicro offers 4 socket machines with 12-core amd cpus so
> you get 48cores in 1U
> GROMACS perform well on such hardware =)

Sure but a simple rule of thumb is that you want to maximize aggregate 
clockspeed per dollar. Such machines might be quite a bit more expensive 
than the simpler ones.
> In case of using Infiniband you need IB switch of dual port ib cards (to
> connect machines as a 1d torus)

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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