The input files

The following are the input files for a simulation of Silicon Nitride lattice in the NVT (canonical) ensemble. In this project four different simulations were performed. The input and script files for each simulation is given.

  1. The first simulation was the reference simulation for a silicon nitride lattice without any defects:
    1. The main LAMMPS code is the script for the simulation, and it is described in the LAMMPS programming section.
    2. The Lattice input file list the types of atoms for the simulation, the mass properties and then goes to ist the 378 atom in the 3 x 3 x 3 unit cell structure
    3. The input potential parameters file is a list of paramters, built according to the instruction in the pair_style tersoff command.
  2. The second simulation was the nitrogen vacancy simulation which uses the same lattice and potential input file. The script is given in the script file link.
  3. The thirs simulation was the silicon vacancy simulation which is the same as (2), but with a different atom deleted. The script is given in the script file link.
  4. The last simulation was the hydrogen inclusion simulation. This simulation had different input files:
    1. The lammps script is given in this link.
    2. The lattice input file is given in this link, and it is a lattice with the added hydrogen inclusion. It also has the definition for the 3 atom types simulation.
    3. The potential for this simulation needs further definitions for the hydrogen atom, and it is given in this file.

Executing LAMMPS

In order to execute the simulation, first you need a tamnun account, consult the appropriate page here to learn more on the tamnun supercomputer in the Technion. Next, you need to download the input files in the previous section. You will need to change the file using

vim lammps_suzi.pbs

in the editor, change in the following command line the in.filename to the apropriate lammps script file name which you want to execute. Remember to save the file in the form of in.filename. You can also make more changes in the .pbs script file to change various parameters of the resources available for your simulation.

mpirun -np 12 /usr/local/bin/imp_BigMechSim -in ./in.filename

Last, you will need to execute LAMMPS using the pbs script file. run the command

qsub lammps_suzi.pbs

in your tamnun account.

Continue to The simulation results

Go back to The lammps programming page

Back to the Computational Physics Class index page