[CP2K-user] [CP2K:21160] MD Equilibration Issue – Temperature Fluctuations in CP2K

[Hasan Tunçer]

Hello,

I actually did what you suggested me, however still it the temperature is 
flactuating so much. Do you have any other suggestion?

Thanks,
Hasan

4 Şubat 2025 Salı tarihinde saat 12:55:23 UTC+3 itibarıyla Thomas Kühne 
şunları yazdı:

> Dear Hasan Tuncer, 
>
> let me add that by default REGION GLOBAL, i.e. only 1 or 3 degrees of 
> freedom (DOFs) of the total system 
> are coupled to the thermostat. Please use REGION MASSIVE in which case 3 
> DOFs per atom are coupled 
> leading to much fast equipartition. 
>
> Best, 
> Thomas Kühne
>
> > Am 04.02.2025 um 09:46 schrieb Jürg Hutter <hut... at chem.uzh.ch>:
> > 
> > Hi
> > 
> > fluctuations in Temperature will be proportional to 1/SQRT(Natoms) and 
> also
> > depending on you thermostat settings. I guess you are showing us a 
> temperature
> > trajectory of a rather small molecule?
> > 
> > regards
> > JH
> > 
> > ________________________________________
> > From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Hasan Tunçer <tuncer... at gmail.com>
> > Sent: Monday, February 3, 2025 5:06 PM
> > To: cp2k
> > Subject: [CP2K:21103] MD Equilibration Issue – Temperature Fluctuations 
> in CP2K
> > 
> > Hello,
> > 
> > I am running a molecular dynamics simulation using CP2K, and I am 
> encountering difficulties in achieving equilibration. The temperature 
> fluctuations remain significant, indicating that my system has not yet 
> reached a stable state.
> > 
> > I have attached my CP2K input file for reference.
> > 
> > I would appreciate any insights or suggestions on how to stabilize the 
> temperature and ensure proper equilibration. Thank you in advance for your 
> time and assistance!
> > 
> > Best regards,
> > 
> > Hasan[temperature.png]
> > 
> > --
> > You received this message because you are subscribed to the Google 
> Groups "cp2k" group.
> > To unsubscribe from this group and stop receiving emails from it, send 
> an email to cp2k+uns... at googlegroups.com<mailto:
> cp2k+uns... at googlegroups.com>.
> > To view this discussion visit 
> https://groups.google.com/d/msgid/cp2k/4938f957-d3a7-4cc7-a3d2-79a6910f0c0en%40googlegroups.com
> <
> https://groups.google.com/d/msgid/cp2k/4938f957-d3a7-4cc7-a3d2-79a6910f0c0en%40googlegroups.com?utm_medium=email&utm_source=footer
> >.
> > 
> > -- 
> > You received this message because you are subscribed to the Google 
> Groups "cp2k" group.
> > To unsubscribe from this group and stop receiving emails from it, send 
> an email to cp2k+uns... at googlegroups.com.
> > To view this discussion visit 
> https://groups.google.com/d/msgid/cp2k/ZR0P278MB07599B5E6D8ACF4650A07F439FF42%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM
> .
> > <temperature.png>
>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/198f1875-1412-443f-b66d-c1f354f1f26en%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250215/4b04c856/attachment.htm>