[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

        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

         1            0.500000         0.089569980       438.510524146      
-562.901811460      -562.804542284      2806.223140005

         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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