This repository contains 'sample' LAMMPS input scripts for atomistic simulation and phonon mode analysis, various python post processing scripts, and other key files, including initial atomistic model of stochastically created polycrystalline graphene, that work as input for the different scripts - which are part of my project to investigate the thermal transport in defect engineered graphene. The files are as follows:

A) LAMMPS input script: in.lammps

B) Python post processing tools: conductivity16.py, phononMap9.py

Running conductivity16.py creates 3 jpg plots and a text log file, which are also given for reference. It needs an input of the heating rate for the simulation from the user.

Running phononMap9.py creates 2 jpg plots, which are also given for reference ("Participation ratio9.jpg", and "Local phonon contributions9.jpg". This script also uses the str.data file, along with the eqlbm.log file (which contains data about the dynamical matrix and is generated by the phonon module during simulation in lammps) and the eigvec.dat (which is obtained using the PHANA package available at https://github.com/lingtikong/phana developed by Prof Lingti Kong from Shanghai Jiao Tong University). These files are not uploaded due to their large size.

C) Job submission slurm script: test1basic_mv3.sh