[CP2K-user] [CP2K:19954] Problem in npt ensemble

[Christopher Pashartis]

Aishwarya,

Can you attach a plot of what you are referring to? I'm assuming you are
referring to the average values of pressure not being constant per timestep.

Thanks,

Christopher Pashartis





On Thu, Feb 22, 2024 at 4:45 AM aish k <
aishwaryacomputationalphysics at gmail.com> wrote:

> Hello all
>        , I am new to lammps and I am trying to calculate the coefficient
> of thermal expansion with npt ensembles but I am not getting constant
> average values of pressure . I have attached the script for the same .
> kindly suggest to me where i am getting wrong with npt ensemble.
>
> Thanks ,
> Aishwarya
>
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