[lammps-users] A problem about Molecular Dynamics Simulation by lammps

Dear Sir ,

Good morning . It’s happy to have talks with you by mail.

I’m a master student study on Carbon nanotube as a interconnector through silicon via .

I encountered a problem to calculate the thermal conductivity of SWCNT by lammps .

The simulation method :

  1. SWCNT (10, 10) , length=6nm
  2. under constant temp=300K
    3.boundary condition: PBC
  3. potential:airebo
    5.generate heat flux by add energy at the center of SWCNT and subtract energy at the left end of CNT.

The program(“in” file ,“data” file, “log” file after running and “potential” file) files are attached.
The result is bad after running. (The reasonable result should be that the temp is monotonic increase from two sides to the center )
Please see below picture. (the temerature is averaged on the last 1 million steps)
I couldn’t find the reason and get support & guide from my side.
So would you please help me to check what’s the problem ? Thank you very much.

att8dd85.jpg
Best regards,
Yarhooy Zhang
Mail: yarhooy.zhang@…24…

091209_Yarhooy_Program and result.rar (2.09 MB)