[CP2K:1722] Re: LOCALIZE section

Manh Thuong manht... at gmail.com
Mon Jan 26 14:24:29 CET 2009


Dear Axel,

Sorry for being unclear in my question.
The solution is "print level" as you suggested and problems are not
complicated as I thought.

Thanks again,
Bests,
Manh


On Mon, Jan 26, 2009 at 2:16 AM, Axel <akoh... at gmail.com> wrote:

>
>
>
> On Jan 25, 3:51 pm, Manh <manht... at gmail.com> wrote:
> > Dear cp2k users,
>
> dear manh,
>
> > My input file for a 38-atom molecule:
>
> <sigh>... and here we have an example for how to
> not report problems! </sigh>
>
> there is a lot of confusing junk in your input,
> but on the other hand essential components (coordinates)
> are missing, so it is not possible to try reproducing
> your troubles and one has to guess what may be wrong.
>
> if you want your problems solve, the first priority
> should be to make it as easy as possible to help you!!
>
> [...]
>
> > &GLOBAL
> >  PRINT_LEVEL HIGH
> >  PROJECT P
> >  RUN_TYPE ENERGY
> >  WALLTIME 285000
> > &END GLOBAL
>
>
> hmmm... there are two possibilities of what is happening.
>
> 1) your compiler has miscompiled the cp2k executable. the flag
> that determines, whether localization is required (please note,
> that there some other flags that implicitly enable localization).
>
> 2) you are using print level "high" that will enable many
> options by default. it is quite likely that one of them
> requires localization. hence the warning.
>
> [...]
>
> >
> > Actually, I don't understand what the WARNING means. I have tried the
> > same input with a CO2 molecule, this warning doesn't appear.
>
> ... and where is the input for that example?
> does it have the same print level??
>
> > Can you help me?
>
> not sure. you don't make it easy...
>
> cheers,
>    axel.
>
> > Many thanks,
> > Manh
> >
> > P/S: @ Teo:  Thank you very much and see you soon.
> >
>
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