[CP2K-user] [CP2K:19206] Re: Non-Periodic system WARNINGS.

[Matt Watkins]

Yes, your box is too small.  Try placing in a larger box and using 
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY/CENTER_COORDINATES.html
to move your atoms to the centre of the box.
Matt

On Monday, 21 August 2023 at 07:51:12 UTC+1 Rabu Changmai wrote:

> Dear all,
>
>  I want to run a AIMD calculation in cp2k. I have prepared a box using 
> packmol consisting of my system and 104 water molecules with cubic size of 
> 15.1 x 15.1 x 15.1. And I want the my system to be in the center.
>
> It is a non-periodic system and everytime I run my calculation I am 
> getting the many warnings
>
> WARNING in particle_methods.F:684 :: The distance between the atoms   ***
>  *** 15 and 244 is only 0.465 angstrom and thus smaller than the threshold 
> ***
>  *** of 0.500 angstrom 
>
> I have tried &POISSON
> PERIODIC NONE
> &END 
>
> I have tried PERIODIC NONE IN cell .
>
> But its not working. Can anyone please help.
> In VMD when I check the water molecules comes outside the box.
>
> WHere am I making the mistake? Is it like the box is small or I don't know
>
>

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