[gmx-users] Installation of Gromacs and speed...

Mark Abraham mark.abraham at anu.edu.au
Fri Jan 5 15:34:12 CET 2007

> Thank you for the reply. I have some more queries:
> So if I load Gromacs 3.3.1 on Octane will I gain on the time a bit ?

Maybe... depends if there were any meaningful speed-ups in parts of the
code you actually use.

> Do you suggest me to update the Gromacs versions on both the systems to
> Gromacs 3.3.1?


> For this do I have to remove the older versions ? Will it over write.
> Can I keep both the versions loaded on the system or will there be  a
> clash ?

Save yourself some heartache and uninstall the old ones before installing
the new ones.

>  Do I have to load fftw once again ?

You can probably use the same fftw libraries, but you no longer need
parallel ones for 3.3.1.


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