2. Execution of SPINNER

2.1 Required input files

Running SPINNER requires one input file (yaml format), one input directory (potential file should be in it), and src directory. All of these files and directories should be in the running directory.

2.1.1 Input file

SPINNNER uses YAML style configuration file. All setting parameters used in SPINNER can be controlled in “XXX.yaml” while XXX is the specific name that user defined. These are the mandatory setting:

input_dir:        input_directory_name
output_dir:       output_directory_name
initial_volume:   326.0
structure:
    generation: 400
material:
    Li:  4
    Hf:  2
    N:   4

See other tags for 3. Input file details section.

2.1.2 Input directory

In input directory (input_dir in input file), LAMMPS potential file potential should be located. (Potential file have to be named potential.) Potential should be SIMPLE-NN format (https://github.com/MDIL-SNU/SIMPLE-NN).

2.1.3 src directory

src directory should be in the running directory. You can copy and paste the src directory to each running directory or you can run multiple calculations in one running folder.

2.2 Running SPINNER

You can execute SPINNER by follows

cd src
mpirun -np core_number python3 main.py XXX.yaml

where XXX.yaml is the input file.