[CP2K:1562] Nonperiodic QMMM

[Laino Teodoro]

fixed in the cvs.
thanks,
Teo

On 21 Nov 2008, at 21:12, ilya wrote:

>
> Dear all,
>
> I just ran some tests for non periodic qm/mm calculation and noticed
> that when ECOUPLE is NONE
> it prints the following message:
>
>  *** 23:04:55 WARNING in qmmm_main:qmmm_create_force_env err=-300
> QMMM     ***
>  *** PERIODIC CALCULATION WITH NONE COUPLING WAS REQUESTED! SWITCHING
> OFF   ***
>  *** THE PERIODIC KEYWORD SINCE PERIODIC AND NON-PERIODIC CALCULATION
> WITH  ***
>  *** NONE COUPLING REPRESENT THE SAME METHOD! qmmm_main.F line
> 200       ***
>
> though I set up PERIODIC to NONE everywhere (well, I think so) where
> possible. It seems that it still wanted periodic before this message.
> Where exactly should I turn it off?
>
> Thanks in advance.
> Ilya.
> >