[lammps-users] temperature profile in thermal conductivity calculations

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1

dear lammps users,

while using the muller plathe method for calculation of thermal conductivity for a cnt system.i had initially equilibriated the cnt at 300k using nvt.after tat i compute the thermal conductivity with nve and notice tat the total energy remains constant frm the first 1000 timesteps itself.wen i dumped the temp profile at the 20000 timestep the temp at the end of the cnt becomes zero and the profile is not linear.cud someone tell me wats the problem
my statements for comp of thermal conductivity are as follows.

fix 2 all thermal conductivity 1 z 20
fix ave/spatial 1 10 1000…
…
run 20000

thanks in advance

vishnu

2

Have you visualized your system to verify that the CNT is where
you think it is and doing what you expect?

Steve