NVT simulation in CP2K

[Munmun Khatua]

Hi
I am trying to do a NVT simulation in cp2k with one H2O molecule at 300K
with Nose thermostat. What is the Constant Quantity that is printed in
the H2O-2-1.ener
file. Is it the total energy (kinetic + potential energy), if this is the
case how come it is almost constant in a NVT simulation. I have attached
the input file with this mail.  I have taken the input file as it is
from cp2k/tests/QS
directory of the cp2k source.

I would be grateful if you suggest how I can solve this problem.

Munmun

On Thu, Oct 5, 2017 at 12:20 PM, Munmun Khatua <munm... at gmail.com> wrote:

> Hi
> I am trying to do a NVT simulation in cp2k with one H2O molecule at 300K
> with Nose thermostat. The problem that I am facing while doing this
> simulation is that temperature is not kept constant throughout the
> simulation (printed in the H2O-2-1.ener file). I have taken the input file
> as it is from cp2k/tests/QS directory of the cp2k source.
>
> I would be grateful if you suggest how I can solve this problem
>
> --
> Munmun Khatua
>
>


-- 
Munmun Khatua
IIT-Bombay
India
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