When I perform NEMD calculations on MOS2, the temperature will fluctuate and a stable temperature gradient cannot be generated. How to solve this problem

LAMMPS
,
1

I 'm a novice, I don 't know how to solve.

My potential function is as follows:

Mo Mo Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
Mo Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
Mo S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
Mo S S 1.000 1.252 2.523 67.883 1.000 0.143 6.918 7.223 4 0 0.0
S Mo Mo 1.000 1.252 2.523 62.449 1.000 0.143 6.918 7.223 4 0 0.0
S Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
S S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
S S S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0

The in file is as follows

image
image961×1000 34.2 KB

2

So please ask the person that is tutoring you first.

There is not enough information here to make any assessment and identify possible reasons for the behavior you see and whether those are to be expected or indications of a problem.

3

Thank you very much for your reply. However, our research group has just shifted to this direction this year, and I am the only one learning it. I will provide all my calculation files and hope you can point out where the problem lies.

How can I solve the problem of not getting a uniformly distributed temperature gradient?

NEMD.in (3.8 KB)

tmd.sw (10.8 KB)

temp_profile.dat (1.4 KB)

4

Then you should discuss with your coworkers to find a collaborator with the suitable experience. The chances to find somebody in an online forum that will check out your work and suggest corrections are extremely slim. There are some comments in the LAMMPS manual Howto discussions and README files in the LAMMPS examples folders, but without consulting with
a person that has experience with these calculations, your chances to make mistakes are large.