Convergence problem on CRAY-XT4

Matt W MattWa... at gmail.com
Fri Aug 1 16:08:15 CEST 2008


It does work for me if you run on 32 rather than 16 processors!  I'll
keep looking, but I'm afraid no definite answer yet.

Matt

On Aug 1, 2:54 pm, Jun <chen... at googlemail.com> wrote:
> Hi Matt,
>
> Thank you for the help.
> I tried your suggestion. Unfortunately, it doesn't work. The output
> files are
> almost the same before and after adding the section.
> Any other suggestions? Thanks.
>
> Jun
>
> On Aug 1, 2:28 pm, Matt W <MattWa... at gmail.com> wrote:
>
> > Hi Jun,
>
> > there's definitely something wrong here - I can reproduce your problem
> > with my executable.
>
> > For the time being try adding
>
> >       &RS_GRID
> >        DISTRIBUTION_TYPE REPLICATED
> >       &END RS_GRID
>
> > into the &MGRID section and see if you get stable MD.
>
> > Matt
>
> > On Aug 1, 12:25 pm, Jun <chen... at googlemail.com> wrote:
>
> > > Hi Matt,
>
> > > I just tried to run your executable, but I cannot access it.
> > > I will send you my input file to your email. Could you run it please.
> > > Thanks a lot.
>
> > > Jun
>
> > > On Aug 1, 11:24 am, Matt W <MattWa... at gmail.com> wrote:
>
> > > > There are four people I can see currently running cp2k on Hector ...
> > > > so hopefully we're not all wrong.
>
> > > > You can try my executable /home/e05/e05/uclmbw/temp/cp2k.popt
>
> > > > and see if that also does the same (or put files for me to try your
> > > > run in that directory).
>
> > > > Matt


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