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Re: [lammps-users] printing chunkwise temperature
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Re: [lammps-users] printing chunkwise temperature


From: Steve Plimpton <sjplimp@...24...>
Date: Wed, 2 May 2018 08:37:07 -0600

You don't say what the error or issue is.

The compute temp/chunk command doc page explains
that it produces both a global temperature and a global
array with the per-chunk temperatures.  To access the
latter your fix ave/time would need to access the columns
of the array, something like c_tempcom[1].  So probably
you are just accessng the global scalar, not the per-chunk values.

Steve

On Fri, Apr 20, 2018 at 3:36 AM, nidhi verma <vnidhi166@...24...> wrote:
Hii all,

I am trying to calculate the temperature of each chunk of a system .The temperature should not contain contribution of energy from centre of mass velocity. The calculated temperature has to be printed chunkwise at different time step. For that I am using following script. I am having problem in how to print temperature of every chunk. Can anyone suggest.

compute 3 bulk chunk/atom bin/1d z lower ${dz} units box
compute tempcom bulk temp/chunk 3 temp.dat com yes

After this how to print chunkwise temperature

The statement :

fix temp_profile bulk ave/time 500 1 500 c_tempcom file temp.dat mode vector
 does not print chunkwise temperature.

Regards,
Nidhi

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