atomes go far away from box in NVT simulation

Matt W MattWa... at gmail.com
Tue Feb 9 11:06:40 CET 2016


Hi Tao,

The keyword COMVEL_TOL in MD section will allow you to remove center of 
mass motion.

However, if it is drifting very far it probably indicates that your setup 
is not quite good enough in conserving energy/momentum etc.

If particles are just diffusing out of the central periodic image, this is 
not a problem, as you note above. You, or VMD or whatever visualizer you 
use, can just wrap them back.

Remember, in CP2K a nice thing is you can run a quick classical calculation 
to check how it handles COM motion etc with a nicely conserving setup, 
rather than waiting for a DFT run to finish.

Matt

On Tuesday, February 9, 2016 at 9:38:42 AM UTC, tao liu wrote:
>
> Hi All,
>
> I have tested the keyword &CENTER_COORDINATES, but this keyword just works 
> for the first step, CP2k will center all the atoms to the default position 
> cell/2.. But in the following steps, the center of atoms will change along 
> with simulation time. Do I understand correctly?  If yes, is there anyway 
> to carry out this &CENTER_COORDINATES keyword in every timestep? Thanks.
>
> Tao
>
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