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

Matt Watkins mattwatkinsuk at gmail.com
Mon Aug 21 08:35:06 UTC 2023

Yes, your box is too small.  Try placing in a larger box and using 
to move your atoms to the centre of the box.

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
> &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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