Hi all,

The description of compute heat/flux says “This can be used by itself to measure the heat flux into or out of a reservoir of atoms”. I just wonder how can I do this. For example: the bilayer graphene with hot/cold reservoirs on both ends. The langevin thermostats are used. I wish to find out the amount of heat going through each layer separately (although they are supposed to be the same) so that I set two of this compute commands on the hot reservoirs for both layers after a steady T gradient is formed. But what I got is (for one of the two layers): The heat flux is in the x-direction

It oscillates around zero instead of being greater than 0 all the time. I don’t know how to process or if it is a proper way to do this.
Otherwise, I just wonder if I can use four langevin thermostats to control the temperature of the hot/cold reservoirs of the two layers so that the heat pass through two layers can be easily found.

Sincerely,
Yuan Gao

Hi all,

The description of compute heat/flux says "This can be used by itself to
measure the heat flux into or out of a reservoir of atoms". I just wonder
how can I do this. For example: the bilayer graphene with hot/cold
reservoirs on both ends. The langevin thermostats are used. I wish to find
out the amount of heat going through each layer separately (although they
are supposed to be the same) so that I set two of this compute commands on
the hot reservoirs for both layers after a steady T gradient is formed. But
what I got is (for one of the two layers): The
heat flux is in the x-direction
!image.png|551x399
It oscillates around zero instead of being greater than 0 all the time. I
don't know how to process or if it is a proper way to do this.
Otherwise, I just wonder if I can use four langevin thermostats to control
the temperature of the hot/cold reservoirs of the two layers so that the
heat pass through two layers can be easily found.

​rather than describing a rather complex production simulation setup, why
don't you first start with setting up a simplified test system based on
existing examples and then see, if you can observe the same unexpected​
behavior. if yes, you can post that simplified test here and there is a
chance that people can have a look at it and perhaps spot the problem.

speculating about what could have gone wrong rather useless with an unknown