Competition Starting Data

These data files are provided by the organizers for participation in the competition

This infile is for calculating the diffusion coefficient of Aluminum initially placed on top of a Copper substrate at 500K using Lammps.

General procedure.

  • 1 Initial relaxation of Cu and Al at 300K using NPT ensemble before joining.
  • 2 Joining Cu and Al by deforming the simulation box along the z-axis using NVE ensemble.
  • 3 Heating up the Cu/Al system from 300K to 500K using NVT ensemble.
  • 4 Finial relaxation of Cu/Al system at 500K using NVT ensemble and calculate MSD of Cu and Al separately.

How to run the infile?

    1. The infile can be found in /Templete_diffusionAl_Cu/DiffusionCuAl_msd.infile.
    1. Run the command in the terminal: mpirun -np 16 ~/the address of your LAMMPS/src/lmp_mpi -in DiffusionCuAl_msd.infile
    1. Restart and continue the simulation: mpirun -np 16 ~/the address of your LAMMPS/src/lmp_mpi -in Restart_CuAl.infile

Output/production files

Dump files (visualization in Ovito):
  • 1) dump_relax
  • 2) dump_join
  • 3) dump_heat
  • 4) dump_hold
Restart files
  • 1) restart.relax
  • 2) restart.heat
  • 3) restart.heathold
MSD files (proceed in Python:diffusion_coefficient.ipynb):
  • 1) msd_Al_output
  • 2) msd_Cu_output
log file
  • 1) log_AlCu_diffusion

Data and Resources


References

Citation Link

Additional Info

Field Value
Author Shan Lyu
Maintainer Shan Lyu
Last Updated May 16, 2025, 07:16 (UTC)
Created May 16, 2025, 07:10 (UTC)