[CP2K-user] large temperature fluctuation in NVT AIMD

[Mostafa Abedi]

Hi Everybody,

I am trying to do NVT AIMD simulations for a system consisting of 16 H2O 
molecule. Strangely, the temperature fluctuation is very large (see 
attached "WATER-1.ener" file). I know a little bit temperature fluctuation 
is acceptable, but mine is really large. This is the first time I am trying 
CP2K for doing AIMD and not familiar with structure of the input file. 
Maybe something is wrong or missing in the input file (see attached 
"water.inp" file). I should say I've already done this calculation with 
ORCA for non-periodic water system. Now, I want to see the effect of 
periodicity with cp2k. Any help would greatly appropriated. Many thanks.

Best,
Mostafa  
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