LAMMPS.Oxydation.ReaxFF.d

Description:

This example shows a simple bash script exploration.sh to perform a number of explorations of the potential energy surface with pARTn. The initial structure is a (001) surface of pure Silicon with reconstructed dimers, and two oxygen atoms are inserted on top of this surface. The structure is in the file Cryst_Si_and_O.reax.

The script exploration.sh launches a sequence of 10 event searches:

nevent=10

Each next search creates a new directory, called run_Id where Id is the current number of search. It copies all needed files into this new directory, and launches lammps within it.

Each exploration starts with an initial deformation localized on one of the two Oxygen atoms that have atomic indices id=1201 and id=1202, respectively. This is performed by appending a line to the artn.in file of the current search, which chooses one of the two indices randomly:

echo "push_ids = $((1201 + RANDOM % 2 ))" >> artn.in

Launch command

In order to run the exploration script, the line:

should be modified by inserting the proper path to your lammps executable. Then, the script can be launched as:

Expected results

In the output, you should have 10 run_id directories in which you have many possible diffusion events of the oxygen atoms.

Additional comments:

The empirical potential used is a reax force field, thus lammps must be compiled with: