DATE: 30 Nov 2021
AUTHOR: lei.zhang@rug.nl
Note that this is an updated version.
This is a set of Bash + LAMMPS + python scripts that are used to test the performance of a potential.
The aim is to make the testing process automatic, which means that one only need to spectify the interatomic potentials and necessary parameters.
Plots/Figures are automatically generated by python once all the calculations are finished. The result will be sent to destiny email address.
Updates on 12 Oct 2022
Change the controlling script to job script that is designed for submitting on HPC via SLURM. The name of the folder that collects all results and output data needs to be changed in the file submit.sh.
- E-V curve
- Elastic constants
- Vacancy
- Interstitial
- Surface energies
- Bain path
- Stacking fault (curves) (110)[1-11][-112]
- Dislocaiton and cracks (Future work)
- Interatomic potential: to be changed in
potential.infile. - Required cores and wall time on the cluster.
- Email address.
The molecular statics/dynamics is running with a parallel version of LAMMPS.
- Please load all the modules that LAMMPS depends on if you are using a cluster/super computer.
module restore set-gap
- Please export the path to LAMMPS excutable file before using:
$ export PATH="<path to lammps/src>:$PATH"
Note that this can be dangerous if you have many versions of LAMMPS installed and you have already export the path to another version of LAMMPS.
The full path of LAMMPS excutable is recommanded.
$ LMMP=/home/lei/software/lammps/src/lmp_mpi