regarding error estimation in temperature gradient for thermal conductivity

LAMMPS LAMMPS Mailing List Mirror
1

Hi,

I’m using M-P method to calculate thermal conductivity. I would like calculate its corresponding error as well. I would like to ask a question regarding estimating the error of the temperature gradient. Fix ave/spatial command will give an averaged (over time) value of temperature for each bin. The fluctuation of temperature over time in each bin will give a standard deviation. I would like to ask how to output the temperature of each bin for every timestep so that I could calculate its fluctuation/variance? or is there any way or command to calculate the fluctuations of temperatures in each bin?

Thank you for your help.

Christopher

2

You control the averaging that fix ave/spatial does. If you want
it to just spit out the values per bin every timestep (with no
averaging over time), it will do that. The value it spits
out could be the temperature if you write a variable formula
to calculate it. Then you can post-process the fix ave/spatial
output file to calculate anything you want.

Steve

3

Dear Dr. Steve,

I got the picture. Thank you.

Christopher