Code version: LAMMPS (2 Aug 2023)
Hello experts,
I have a problem when I use the fix ttm/mod. I use a 10 x 10 x 10 grid as follows:
fix twotemp all ttm/mod 1354684 Si.ttm_mod 10 10 10 infile T_init outfile 100 T_out.txt
Accordingly, I use the T_init file to configure the initial temperature. Inside the T_init file, I set the temperature as follows:
…
4 10 9 300
4 10 10 300
5 1 1 30000
5 1 2 30000
5 1 3 30000
5 1 4 30000
5 1 5 30000
5 1 6 30000
5 1 7 30000
5 1 8 30000
5 1 9 30000
5 1 10 30000
5 2 1 30000
5 2 2 30000
5 2 3 30000
5 2 4 30000
5 2 5 30000
5 2 6 30000
5 2 7 30000
5 2 8 30000
5 2 9 30000
5 2 10 30000
5 3 1 300
5 3 2 300
5 3 3 300
…
That is, the highest electronic temperature (30000 K) is almost set in the middle of the x-direction, and the other regions are 300 K. However, when I run the code, the highest atomic temperature is not in the middle of the x-direction. The atomic temperature is tied to the position of x=0 (as seen in the image) as time goes on, which makes me confused, since I suppose that the atomic temperature should follow the electronic temperature and settle in the center of the box.
Can anyone help me out? Thanks a lot 