[CP2K-user] [CP2K:21753] Temperature fluctuations in NVT simulation with Nosé thermostat

[Que Zhu]

The structure might not be very stable.

Subhasish Mallick <subhasish.mallick at mail.huji.ac.il> 于2025年8月19日周二 00:29写道：

> Dear cp2k users,
> I am running an NVT simulation for a biological system (~3500 atoms) at
> the BLYP-D3 level of theory using a Nosé–Hoover thermostat. The relevant
> section of my MD input is:
> "
>   &MD
>     ENSEMBLE NVT
>     STEPS 20000
>     TIMESTEP 0.5
>     TEMPERATURE 300.0
>     COMVEL_TOL 1.0E-8
>     &THERMOSTAT
>       TYPE NOSE
>       REGION MASSIVE
>       &NOSE
>       &END NOSE
>     &END THERMOSTAT
>   &END MD
> "
>
> During the simulation, I observed that the instantaneous temperature
> oscillates between ~280 K and ~330 K (see attached figure). Could someone
> please clarify whether this behavior indicates that the system has not yet
> reached equilibrium, or if it is primarily related to the thermostat
> settings?
>
> Any guidance or suggestions would be greatly appreciated.
>
> Thank you for your time and consideration.
>
> Best regards,
>
> Subho
>
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