[lammps-users] Temperature in Brownian dynamics simulation

[M_Vanitha]

Dear Lammps users,

I am using September 2021 stable version of Lammps. From the examples/ PACKAGES/brownian folder

I ran the code "in2d.point " but in the “thermo_style” command, I included the temperature as follows:

thermo_style custom step temp ke pe c_msd[*]

When I checked the output there is a huge difference. At the first step it is 1K and at the 100th step it is 1023145.4K
and it keeps on fluctuating , however in the given Lammps script, the temp has been set as 5K at the beginning.

Kindly let me know why this huge difference in the temperature range.

I have attached the output of the screenshot.

Regards,

Vanitha

WOS A Research Fellow

point.in (1011 Bytes)

[M_Vanitha]

Dear Lammps users,

It has been mentioned in the documentation itself why the temperature is not correctly computed. I just read that carefully

I was worrying about the energy conservation of the system.

point.in (1011 Bytes)

[Steve_Plimpton1]

I assume the temperature is correctly computed. The Q is why the
temperature of your model is blowing up in 100 steps. If it is ramping
up like that over time, that is a problem with your model.

Steve