[CP2K:975] Re: time for every MD step

[LIANG Yunfeng]

See attachment. I just deleted the coordinations.

Sincerely, Yunfeng

On Thu, Apr 24, 2008 at 4:13 PM, Matt W <MattWa... at gmail.com> wrote:

>
> How much input/output information are you using?
>
> Matt
>
> On Apr 24, 11:06 pm, "LIANG Yunfeng" <liangy... at gmail.com> wrote:
> > 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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