[CP2K-user] [CP2K:21588] Temperature control problem (MD)
emerson p l
emersonp90 at gmail.com
Thu Jun 26 18:52:54 UTC 2025
Many thanks everyone for the comments.
Michela, I reduced TIMECON and achieved equilibration. Thank you very much.
I didn’t reply sooner because somehow the message went to spam.
Best,
Emerson
Em ter., 17 de jun. de 2025 às 08:13, Marcella Iannuzzi <
marci.akira at gmail.com> escreveu:
> 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
>
> 1 0.500000 0.089569980 438.510524146
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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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> 1 0.500000 0.089569980 438.510524146
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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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> 1 0.500000 0.089569980 438.510524146
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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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> 1 0.500000 0.089569980 438.510524146
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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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> 1 0.500000 0.089569980 438.510524146
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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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> 1 0.500000 0.089569980 438.510524146
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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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> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2806.090844038
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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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> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2806.083707575
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> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2806.223140005
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> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2806.832137327
>
> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2806.291292903
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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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> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2806.538222783
>
> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2806.800985989
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> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2806.777102191
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> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2806.830183923
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> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2807.005762795
>
> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2807.926197457
>
> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2807.359545282
>
> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2807.385383636
>
> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2807.375495759
>
> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2807.890949295
>
> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2807.891639697
>
> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2808.025214566
>
> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2808.310062688
>
> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2808.945081238
>
> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2809.972221775
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> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2810.133391557
>
> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2810.428579383
>
> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2810.773275483
>
> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2811.091263300
>
> 1 0.500000 0.089569980 438.510524146
> -562.901811460 -562.804542284 2811.309236270
>
> 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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>>>
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