Thank you very much for your helpful comments. That problem is now solve.
I have updated my input and data files trying to run MD for simulation of fluid CO2 molecules inside a rigid adsorbent structure in order to calculate diffusivity of the fluid.
In order to keep the Temp constant, I have tried both Noose-Hoover and Berendsen thermostats, however the temperature is always very low and not even increasing to some extent!
So, wondering if you have any comment on how to get the thermostat working properly?
Here is my input file: