I add “compute temp/atom command” to lammps, as attached.
The usage of the command is like “compute ke/atom command”.
So now in “fix thermal/conductivity command”,<br>compute ke all ke/atom<br>variable temp atom c_ke[]/1.5<br>fix 3 all ave/spatial 10 100 1000 z lower 0.05 v_temp &<br> file tmp.profile units reduced <br><br>
can be easily changed to be<br>compute temp all temp/atom<br>fix 3 all ave/spatial 10 100 1000 z lower 0.05 c_temp &<br> file tmp.profile units reduced <br><br>
Xiaoliang Zhang
CAS, China
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compute_temp_atom.cpp (3.05 KB)
compute_temp_atom.h (1.07 KB)