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