[CP2K-user] [CP2K:19954] Problem in npt ensemble
Christopher Pashartis
cpashartis at gmail.com
Thu Feb 22 10:19:19 UTC 2024
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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