Re: box become larger when doing MD simulation in NVT ensemble

[Marcella Iannuzzi]

?

By NVT the volume of the simulation cell is constant. 

Maybe the displacement of the atoms is larger and larger and you see them moving to replicas of the simulation cell.

Regards

Marcella

On Monday, December 5, 2022 at 5:14:37 AM UTC+1 yue...@gmail.com wrote:

hi,  could you please help me ?

When doing MD simulation in NVT ensemble, my simulation box was found become larger and larger. I can't solve this problem.

Attachment are my files. 

Any suggestions will be welcomed.

[Thomas Kühne]

Dear Moon, 

as is customary the coordinates in the output are not folded back into your cell in order to be able 

to easily compute transport properties such as the translational diffusion constant via mean squared 

displacements. Hence, even though internally periodic boundaries are properly taken into account 

you may have the sensation that the atoms are spreading out when visualizing them. 

If that is case everything everything is fine, but you can fold the coordinates back into the cell when 

visualizing them. 

Best, 

Thomas Kühne

Am 06.12.2022 um 05:10 schrieb Moon Moon <yue...@gmail.com>:

Thank you for your comments.

The displacement of the atoms is indeed larger and larger, but they don't move  to replicas of the box. 

I am confused with this phenomenon.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/3937cef1-361c-4f61-a9b2-7d85c56a51e3n%40googlegroups.com.

==============================

Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

Warburger Str. 100

D-33098 Paderborn

Germany

thomas...@upb.de

+49/(0)5251/60-5726