[CP2K-user] [CP2K:21114] Help with Temperature Fluctuations in MD

[Rishikanta Mayengbam]

Dear users, 

I’m running an NVT MD simulation for a molecule on a slab (vacuum in y 
direction) in CP2K at 300 K using a Nose-Hoover thermostat, but I’m seeing 
extreme temperature fluctuations (up to 50,000 K within a few steps). 

Do you have any suggestions on how to stabilize the temperature? Any 
insights would be greatly appreciated.

Best,
Rishikanta

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