Hello,
I am applying heat current at the center of a carbon nanotube structure and extracting it from one end of a substrate. I am using LAMMPS command fix heat. I have divided the structure into finite number of bins. However, after using this command, temperature of most of the bins is obtained to be zero. I had equilibrated the system to be at 300 Kelvin earlier. I do not know why the system temperature would go to zero. I have tried various values (of heat current as well as time steps) for this command and still got the same result.
The file is attached.
I am using LAMMPS 26 Jan 2017 version.
Best,
Ravi
Ni_Substrate_CNT_mttm.txt (3.77 KB)
Hello,
I am applying heat current at the center of a carbon nanotube
structure and extracting it from one end of a substrate. I am using LAMMPS
command *fix heat. *I have divided the structure into finite number of
bins. However, after using this command, temperature of most of the bins is
obtained to be *zero*. I had equilibrated the system to be at 300 Kelvin
earlier. I do not know why the system temperature would go to zero. I have
tried various values (of heat current as well as time steps) for this
command and still got the same result.
you have to do systematic debugging of your input. remove *everything* but
the initial structure, force field and basic time integration w/o fix heat.
then add back commands one at a time and add the heat fixes one at a time
and observe at each step, what changes and compare with the documentation.
that should help you to determine which step is causing the unexpected
behavior.
axel.