Convergence problem on CRAY-XT4

[Jun]

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