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:

.. code-block:: bash 

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

**Launch command**

In order to run the exploration script, the line:

.. code-block:: bash
		mpirun -np 1 $LAMMPS_PATH/src/lmp_mpi -in lammps.in

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

.. code-block:: bash
		./exploration.sh

**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:

.. code-block:: bash
		make yes-reaxff