[CP2K-user] [CP2K:21550] Temperature control problem (MD)

[emerson p l]

Can someone kindly help me with this question?

Best,

Emerson

Em sex., 13 de jun. de 2025 às 13:38, emerson p l <emersonp90 at gmail.com>
escreveu:

> 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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