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Re: [lammps-users] Heat flux application
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Re: [lammps-users] Heat flux application

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 19 Dec 2017 14:26:23 -0500

On Tue, Dec 19, 2017 at 1:10 AM, ravindra dhumal <ravi.sun93@...33....24...> wrote:
         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.


The file is attached.

I am using LAMMPS 26 Jan 2017 version.


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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.