[gmx-users] building GROMACS 4.5.4 on Power6 with CMAKE

[Mark Abraham]

On 9/09/2011 5:50 PM, Marcin Zielinski wrote:
> Hi Mark,
>
> Yes, GMX_ACCELERATION should do the trick, however it requires You to 
> turn off the THREADS.
> Altho ppl tend to run the tools in serial anyway, I somehow sticked to 
> that.

Only mdrun takes advantage of parallelism in GROMACS up to now. So the 
non-threads requirement is moot for a build focused on the tools.

>
> As for the FindLAPACK.cmake fix, I'm pretty sure I has been posted 
> here some time ago. I googled it
> anyhow.
>
> Would be handy If I could put my hands on some benchmarking suit so 
> that I could test this given
> setup on my own and compare it to the build with POWER6 included (and 
> without THREADS). Should I
> see some boost in the speed in execution time?

Probably nothing much. There is no up-to-date benchmark suite.

Mark