[CP2K-user] [CP2K:21552] Temperature control problem (MD)
Marcella Iannuzzi
marci.akira at gmail.com
Tue Jun 17 11:13:23 UTC 2025
Hi Emerson,
There is something going wrong in the simulation you posted.
The same step has been printed out multiple times (see the section of the
energy file below).
Only 32 fs have been completed in total, which is not enough to determine
whether the thermostat
is going to bring the system to the desired temperature.
Regards
Marcella
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1 0.500000 0.089569980 438.510524146
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1 0.500000 0.089569980 438.510524146
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On Tuesday, June 17, 2025 at 1:03:28 PM UTC+2 emers... at gmail.com wrote:
> Can someone kindly help me with this question?
>
> Best,
>
> Emerson
>
> Em sex., 13 de jun. de 2025 às 13:38, emerson p l <emers... 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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