[CP2K-user] [CP2K:21124] Re: Help with Temperature Fluctuations in MD

[Hasan Tunçer]

Hello,

I asked for help for the similar problem, you can see in the group. I was 
told to use REGION MASSIVE can help for a faster equilibration. Also, my 
comment could be about TIMECON, 1000 seems so high to me.

Regards,
Hasan

6 Şubat 2025 Perşembe tarihinde saat 16:30:13 UTC+3 itibarıyla Rishikanta 
Mayengbam şunları yazdı:

> Dear users, 
>
> I’m running an NVT MD simulation for a molecule on a slab (vacuum in y 
> direction) in CP2K at 300 K using a Nose-Hoover thermostat, but I’m seeing 
> extreme temperature fluctuations (up to 50,000 K within a few steps). 
>
> Do you have any suggestions on how to stabilize the temperature? Any 
> insights would be greatly appreciated.
>
> Best,
> Rishikanta
>

-- 
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/25b6d452-939b-4340-9e8f-a968ddda3aa5n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250207/3e402ffd/attachment.htm>