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Re: [lammps-users] Per atom temperature
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Re: [lammps-users] Per atom temperature

From: Stefan Paquay <stefanpaquay@...24...>
Date: Mon, 14 Aug 2017 10:59:43 -0400

If you want just the temperature/atom, you can do a compute ke/atom and then divide out the appropriate degrees of freedom in a per-atom variable, and dump this to a dump file. Then you can post-process this dump file to plot the info.

If you want a temperature profile, you'll need to use chunks.

On Mon, Aug 14, 2017 at 5:03 AM, Nader Ameli <nader.mechanic@...24...> wrote:

Dear all:

I am trying to obtain temperature distribution of my system (actually temperature/atom).

According to the previous discussions in the mail list, I found that researchers are using different ways around this issue:

   1- Defining a constant parameter to the “compute ke/atom”;

   2- Using “compute temp/chunk” command;

   3- Using “compute temp/profile” command.

Nevertheless, I cannot manage to find the proper procedure. I would be thankful to receive your guides.


Many thanks,


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