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


From: nidhi verma <vnidhi166@...24...>
Date: Fri, 20 Apr 2018 15:06:25 +0530

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