OptBench Saddle search

This example is a python script which runs the “saddle search” benchmark test from OptBench: LINK.

To launch the example you need to compile your LAMMPS for python (see here how to do that), and properly set the python module pypARTn.

Launch as:

python3 -i launch_script.py

If you have compiled lammps with OpenMP support, you might want to specify that first:

export OMP_NUM_THREADS=N
python3 -i launch_script.py