[gmx-users] gromacs 4.0 on CRAY-XT4

[Mark Abraham]

On 17/03/2010 5:43 PM, BIN ZHANG wrote:
> Dear all:
>
> I was trying to build gromacs 4.0 on a cray-xt4 machine, the same one as
> the benchmark in the gromacs4 paper (). However, my timing for a similar
> system, ~100,000 atoms, is almost 3 times slower than in the paper. For
> example, I only got ~25 ns/day with 128 cpus. So is there any special
> flags, or tricks I can use during the configuration for detailed tuning?

Probably. You've made it hard to help you when you haven't provided (at 
least) your configure command, compiler and version, mdrun command line 
and simulation system composition.

Mark