[gmx-developers] use of f[] in do_shakefirst

[Erik Lindahl]

Hi _Dan_,

On May 14, 2006, at 9:44 PM, D. Ensign wrote:


>
> So in other words, if I make a new rvec inside do_shakefirst() to  
> use as temporary
> storage, it should be okay as far as the computation, right? Will I  
> likely lose out in
> performance?

Performance-wise you'll be fine since it's only run at startup.

We still try to conserve memory, since many new massively parallel  
systems (like BlueGene) only have relatively modest amounts of memory  
per node.

Cheers,

Erik