LOCALIZE section

Axel akoh... at gmail.com
Mon Jan 26 02:16:55 CET 2009



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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