[CP2K-user] [CP2K:17532] Temperature in NVT AIMD rised to extermely high

[Jessie wang]

Dear all,

I'm trying to do NVT AIMD for a system (a cluster surrounded by water 
molecules). The water molecules was generated by packmol with tolerance 2.0.
I was set temperature to 298.15K, but after several steps, it rised to 
hundreds even thousands K.  I was used NOSE-HOOVER thermosat, and tried 
CVSR also. it does not work.

 Here I attached my input file, and any help would really appreciated. 

Thanks


Best,
Jessie

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