[CP2K-user] [CP2K:18154] Re: box become larger when doing MD simulation in NVT ensemble

[Moon Moon]

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.

在2022年12月5日星期一 UTC+9 19:01:56<Marcella Iannuzzi> 写道：

>
> ?
>
> 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... at 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.
>>
>>

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