[CP2K-user] [CP2K:20190] Energy non-conservation phenomenon occurs in molecular dynamics simulations

[日川冈坂]

Hello, everyone，

The program I am running is an oxygen atom colliding with graphene, and the 
operation type is Ehrenfest dynamics and NVE ensemble. 

Before the collision, the energy part is normal. But after the collision, 
the total energy began to fluctuate (fluctuations should be normal, 
right?), but towards the back, the total energy began to continue to 
decrease, and the temperature rose across a large span. Is there any small 
group for learning cp2k? 

I want to find someone to ask for advice.I would greatly appreciate it if 
someone could advise me on how to compute.

I wish you a great day.

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