[CP2K-user] [CP2K:18018] non-periodic water box

[Lucas Lodeiro]

Hi Mus,

Your problem is still the cell size... if you check your geometry, there
are some water molecules far away, so your minimal and maximal values for X
positions are: -33.33 and +35.37 A, for Y -42.09 and +35.00 and for Z
-36.89 and +41.72.
So if you want to put all your system into the cell, you need a minimum box
of 78.6 A in Z... also you need to add some vacuum space to get all the
system into the box without problems.
Check that you are considering a box without periodic boundary conditions.

Regards - Lucas

El dom, 13 nov 2022 a las 19:11, captain mus (<captainmozak at gmail.com>)
escribió:

>
> Dear CP2K Users and Developers
>
> I want to perform a MD of a water molecules in a non periodic box (see
> input), however I got the error massage* "A non-periodic calculation has
> been requested but the system  exceeds the cell size in at least one of the
> non-periodic directions!" , *I have tried to increase the cell size but
> it does not give any effect, I also try to using the CENTER COORDINATES on
> the TOPOLOGY section to keep the water on the box but the result still the
> same. I am really appreciate for  any advice, Thank you
>
> My best
> MuS
>
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