Convergence problem on CRAY-XT4

Matt W MattWa... at gmail.com
Fri Aug 1 15:28:37 CEST 2008


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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