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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:
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.

 
The file is attached.

I am using LAMMPS 26 Jan 2017 version.

Best,
Ravi

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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.