There are two ways to install LAMMPS: the built-in mode and the plugin mode. The built-in mode builds LAMMPS along with the DeePMD-kit and DeePMD-kit will be loaded automatically when running LAMMPS. The plugin mode builds LAMMPS and a plugin separately, so one needs to use plugin load command to load the DeePMD-kit’s LAMMPS plugin library.

DeePMD-kit provides a module for running MD simulation with LAMMPS. Now make the DeePMD-kit module for LAMMPS.

DeePMD-kit will generate a module called USER-DEEPMD in the build directory. If you need the low precision version, move env_low.sh to env.sh in the directory. Now download the LAMMPS code (29Oct2020 or later), and uncompress it:

The source code of LAMMPS is stored in directory lammps-stable_29Sep2021_update2. Now go into the LAMMPS code and copy the DeePMD-kit module like this

Now build LAMMPS

If everything works fine, you will end up with an executable lmp_mpi.

The DeePMD-kit module can be removed from LAMMPS source code by

Starting from 8Apr2021, LAMMPS also provides a plugin mode, allowing one to build LAMMPS and a plugin separately.

Now download the LAMMPS code (8Apr2021 or later), and uncompress it:

The source code of LAMMPS is stored in directory lammps-stable_29Sep2021_update2. Now go into the LAMMPS directory and create a directory called build

Now build LAMMPS. Note that PLUGIN and KSPACE package must be enabled, and BUILD_SHARED_LIBS must be set to yes. You can install any other package you want.

If everything works fine, you will end up with an executable ${deepmd_root}/bin/lmp.