[CP2K-user] [CP2K:20193] Re: Energy non-conservation phenomenon occurs in molecular dynamics simulations

[Marcella Iannuzzi]

Hi ...

It makes no sense to run Ehrenfest dynamics with a time step of 0.5 fs
Regards
Marcella

On Wednesday, May 8, 2024 at 9:23:28 AM UTC+2 cindy.52... at gmail.com wrote:

> 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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