[CP2K:971] Re: time for every MD step

[LIANG Yunfeng]

Dear Axel,

it is only a water system. For a small system(with 16 molecules), you will
only see it (the consuming time increase) after 5000 step(5ps), and becoming
apparent after 10,000 steps. For a large system(with 192 molecules), you can
see it around 500 steps. Well, nothing serious...The architecture is amd
machine with infiniband and pgi compiler.

Sincerely, Yunfeng

On Wed, Apr 23, 2008 at 11:20 AM, Axel <akoh... at gmail.com> wrote:

>
>
>
> On Apr 23, 12:00 pm, "LIANG Yunfeng" <liangy... at gmail.com> wrote:
> > Dear All,
> >
> > Have you everyone notice the consuming time for Quickstep is increasing
> as
> > the MD is propagating with the time?
>
> no. i don't see this. can you provide an
> input example...
>
> cheers,
>   axel.
>
> > I guess there will be a way to solve...
> >
> > Sincerely, Yunfeng
> >
>
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