README.md

Step-by-step guide to write your own LAMMPS plugins

Here is a simple tutorial for writing LAMMPS plugins by yourself and run them in IKKEM HPC. You can find:

1. How to compile given plugin code and call the plugins in LAMMPS in 00.setup
2. How to write your first plugin in 01.first_trial
3. How to include some packages in your plugin in 02.include_pkgs

Please make sure that the following modules are loaded when both the compiling the plugins and running LAMMPS:

```bash
module load intel/oneapi2021.1
module load dev/cmake/3.26.3 
module load lammps/2022.6.23-plugin

export LAMMPS_SOURCE_DIR=/public/software/lammps/lammps-23Jun2022-plugin/src
```

For convenience, the readers are recommended to set these up via a shell script or a conda environment (create an environment and set up in $CONDA_PREFIX/etc/conda/activate.d/activate.sh).

Further details of the examples can be found in the corresponding directories. More information about developing LAMMPS can be found in:

• LAMMPS Developer Guide
• Extending and Modifying LAMMPS Writing Your Own