Thermal conductivity

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1

Dear LAMMPS users,

I am new to LAMMPS and want to calculate thermal conductivity of a carbon nanotube ,should I run first NVT calculation for a temperature range T1 to T2? I used a zigzag cabon nanotube as my system and complete NVE calculation using Noose-Hover thermostat but when I am trying to restart it for NVT calculation using the dump file of NVE calculation it not working. I have an error “ERROR: Invalid LAMMPS restart file (restart.cpp:1020)” Here I am attaching my input script files for both cases as well as data file which I have used. Please let me know a way to do the same. Also, inputs on any error in the input file can be suggested. Any help would highly appreciate.

Thanks in advance.

Rajkumar Mondal

2

A dump file is not a restart file, in LAMMPS lingo. See
the doc pages for the write_restart, restart, and read_restart
commands.

For thermal conductivity generally, see Section 6.20 of
the manual.

Steve