cp2k qmmm simulation -- system vibrating

[Sun Tao]

Dear experts:

I am setting up a qmmm simulation with CP2K. In the setup, I set the QM box 
to be the same with the whole system box, with periodic boundary condition. 
The md ensemble is in NVT. The simulations could run, however, the output 
trajectory was strange.

1. The whole system is vibrating.

2. Some atoms are moving out of the periodic box.

Please see the attached input files. The trajectory file and the output 
file could be find following the google drive link, and you could see the 
problems I mentioned above. I would be appreciating any suggestions and 
feedbacks.

https://drive.google.com/open?id=0B-YkNOdiWhHReDdHOEdwZEhweE0



Thanks very much for your help.

Tao
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