[CP2K-user] [CP2K:19204] Non-Periodic system WARNINGS.

Rabu Changmai raburanjan8 at gmail.com
Mon Aug 21 06:51:12 UTC 2023

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

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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