This project focus on the NVT simulation of Argon particles in a FCC lattice using LAMMPS. I ran simulation at various reduced density and evaluate properties including potential and kinetic energy, conserved quantity, equilibrium state via autocorrelation function, reduced pressure, radial distribution function, and mean square displacement. I compared these properties with results obtained from Monte Carlo simulation for a comprehensive analysis between the two simulation approaches.
LJ.in: LAMMPS input file that sets up the initial FCC lattice structure for Argon particles and runs NVT simulationrun_job.cmd: a Bash command file that handles job submission to the SLURM job scheduling systemwalltime.sh: a shell script that extracts the walltime of each simulation for analysis and optimization purposes
Refer to the run_job.cmd file for information about the required modules
- This project was developed as part of the ChE696: Simulation of Condensed Matter System
- Initial code templates were provided by our instructor, Dr. Rebecca Lindsey