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.