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[lammps-users] problem with non stable results in calculation of thermal conductivity using green-kubo method
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[lammps-users] problem with non stable results in calculation of thermal conductivity using green-kubo method


From: Masoud Jedari <masood.jedari@...24...>
Date: Sat, 7 Oct 2017 19:42:43 +0330

Dear lammps users

I am working on the calculation of thermal conductivity using green-kubo method. At first steps the magnitude of thermal conductivity is approximately close to the experimental magnitude. But there is a problem. As I increase the simulation time, the final result decreases continuously. For example the exact result is 0.5 and the MD result is 0.4 at first iterates. But by increasing the time it changes to 0.39 0.38 0.36 0.35 and so on. I have attached the MD input code and the log file to this email.  I don’t know why this happens. Any one can help me with this? 

Thank you 
Masoud Jedari

Attachment: in.input1
Description: Binary data

Attachment: log1.lammps
Description: Binary data