[CP2K-user] [CP2K:21539] Re: Temperature control problem (MD)

[Michela Benazzi]

Can you give us the xyz file?

I was initially going to suggest lowering the TIMECON under thermostat, but 
I am not confident that would be a way to see faster equilibration. I would 
also run it for a little longer before making conclusions - I will still 
let the experts speak!

Michela
On Friday, June 13, 2025 at 12:38:08 PM UTC-4 emerson p l wrote:

> Dear CP2K community,
>
> I was running an MD simulation (using the "cp2k-md.inp" file) and noticed 
> a possible issue.
>
> Two energy files are being generated. One is called "cp2k-md-1.ener", 
> which I believe is the main one, and another called "cp2k-md-1.bener", 
> which I believe is related to the barostat.
>
> The simulation I'm running is at 450 K. The issue is that in the 
> "cp2k-md-1.bener" file, the temperature seems to be controlled (i.e., it 
> fluctuates around 450 K). However, in the "cp2k-md-1.ener" file, it starts 
> at 450 K but decreases and seems to fluctuate around ~250 K.
>
> Could there be something wrong with my script? Or did I misunderstand what 
> each file represents?
>
> Thank you in advance.
>
> Best,
>
> Emerson
>

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