fix muller/plathe command

Dear lammps users,

As attached is the files of “fix muller/plathe command”, in this command, some new features are added to the original “fix thermal/conductivity command”.
Now we can use new “fix muller/plathe command” to execute heat flux in the following conditions:

  1. non-periodic boundary condition
    In non-periodic boundary condition, heat source is located at the the layer with the largest coordinate of the group or region, and heat sink is at the layer with the smallest coordinate.

  2. Atoms to be exchanged can be in the specific region in the group through adding the option of “region region_ID”.

  3. We can also add the option of “inverse yes” to make the direction of heat flux be inversed.
    Default: inverse no

Usage is like this:

region mobile block INF INF INF INF -100.0 100.0 units box
region sphere sphere 0.0 0.0 0.0 5.0 units box

variable swap equal 1000
fix heat_swap mobile muller/plathe ${swap} z 80 region sphere inverse yes
fix e_exchange mobile ave/time 10000 1 10000 f_heat_swap file e_exchange_hss1.dat

Best regards,

Zhang Xiaoliang

ETH Zurich &&

IET, CAS, China

fix_muller_plathe.cpp (18.7 KB)

fix_muller_plathe.h (1.31 KB)

I'll take a look - thanks

Any reason these options cannot be added
to the existing thermal/conductivity fix?

Steve

Dear Steve,

Yes, muller/plathe is just a name, as like thermal/conductivity, so you can change it if you like.

Xiaoliang

发件人: Steve Plimpton <[email protected]…12…24…>
收件人: Xiaoliang Zhang <[email protected]…215…>
抄送: lammpslammps [email protected]
发送日期: 2011年7月22日, 星期五, 下午 4:32

I’ll take a look - thanks

Any reason these options cannot be added
to the existing thermal/conductivity fix?

Steve