[CP2K-user] [CP2K:21537] Temperature control problem (MD)

[emerson p l]

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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