[CP2K:3268] Re: COM moves after restarting calculation

[Teodoro Laino]

Nothing is mandatory in this world..

There are some requirements that you have to fulfill in order to use the WAVELET - if you think that re-centering the system is superfluous and you do not want to see jumps during restarts, feel free to get rid of that keyword.
Your question would deserve a much more careful analysis to give back a reasonable answer (input/outputs and all related files should be deeply analyzed).

I'm only telling you that, if you want to know why the system is re-centered when you restart (your original question), than the reason is in the "CENTER_COORDINATE" section/keyword.
That's all. Up to you to find out if you can remove it or not.

Regards,
TL

On May 23, 2011, at 5:21 PM, LS wrote:

> Hi,
> 
> Thanks for your reply. Yes I have "Center coordinates" as True in my
> input. But I thought it was mandatory to give that when asked to
> perform the Poisson solver?! Is that not correct?
> 
> Thanks again
> Lakshmi
> 
> On May 23, 10:18 am, Teodoro Laino <teodor... at gmail.com> wrote:
>> switch off the "center molecule" (which very probably is in your input file)
>> 
>> On May 23, 2011, at 5:12 PM, LS wrote:
>> 
>>> Hi,
>> 
>>> I am performing a BOMD on an isolated system in a box with Wavelet Poisson solver. I center the coordinates within the cell as required by the Poisson solver. I find that when I restart the BOMD calculation (to do more time steps), right at the beginning, there is a movement of the center of mass of the entire system. Although, this is not going to affect the physics, it is a distracting feature when viewing the final trajectory (for all the time steps before and after the restart). Is there some way this can be avoided?
>> 
>>> Thanks
>>> Lakshmi
>> 
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