[CP2K-user] [CP2K:21596] Temperature control problem (MD)
Michela Benazzi
bnzmichela at gmail.com
Fri Jun 27 16:40:09 UTC 2025
No problem, Emerson! I am glad it worked.
Michela
On Thursday, June 26, 2025 at 2:53:19 PM UTC-4 emerson p l wrote:
> 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... 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
>> -562.901811460 -562.804542284 2801.022729389
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2801.072794579
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2801.889037296
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2802.841863686
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2803.706763471
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2803.376106928
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2803.623549463
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2803.801165718
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2804.811095665
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2804.470775342
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2804.514003073
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2805.691727090
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2805.470237689
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2805.698754238
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2805.415502365
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2805.995257901
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2806.185929011
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2806.067843263
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2806.090844038
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2806.919571166
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2806.266657210
>>
>> 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
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2806.475402954
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2806.732517401
>>
>> 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
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2806.777102191
>>
>> 1 0.500000 0.089569980 438.510524146
>> -562.901811460 -562.804542284 2806.830183923
>>
>> 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
>>
>> 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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