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Install LAMMPS

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.

Install LAMMPS's DeePMD-kit module (built-in mode)

Before following this section, DeePMD-kit C++ interface should have be installed.

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

cd $deepmd_source_dir/source/build
make lammps

DeePMD-kit will generate a module called USER-DEEPMD in the build directory, which supports either double or single float precision interface. Now download the LAMMPS code, and uncompress it.

cd /some/workspace
wget https://github.com/lammps/lammps/archive/stable_2Aug2023.tar.gz
tar xf stable_2Aug2023.tar.gz

The source code of LAMMPS is stored in the directory lammps-stable_2Aug2023. Now go into the LAMMPS code and copy the DeePMD-kit module like this

cd lammps-stable_2Aug2023/src/
cp -r $deepmd_source_dir/source/build/USER-DEEPMD .
make yes-kspace
make yes-extra-fix
make yes-user-deepmd

You can enable any other package you want. Now build LAMMPS

make mpi -j4

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

./lmp_mpi -h

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

make no-user-deepmd

Install LAMMPS (plugin mode)

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:

cd /some/workspace
wget https://github.com/lammps/lammps/archive/stable_2Aug2023.tar.gz
tar xf stable_2Aug2023.tar.gz

The source code of LAMMPS is stored in the directory lammps-stable_2Aug2023. The directory of the source code should be specified as the CMAKE argument LAMMPS_SOURCE_ROOT during installation of the DeePMD-kit C++ interface. Now go into the LAMMPS directory and create a directory called build

mkdir -p lammps-stable_2Aug2023/build/
cd lammps-stable_2Aug2023/build/

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

cmake -D PKG_PLUGIN=ON -D PKG_KSPACE=ON -D LAMMPS_INSTALL_RPATH=ON -D BUILD_SHARED_LIBS=yes -D CMAKE_INSTALL_PREFIX=${deepmd_root} -D CMAKE_INSTALL_LIBDIR=lib -D CMAKE_INSTALL_FULL_LIBDIR=${deepmd_root}/lib ../cmake
make -j4
make install

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

${deepmd_root}/bin/lmp -h

:::{note} If ${tensorflow_root}, ${deepmd_root}, or the path to TensorFlow Python package if applicable is different from the prefix of LAMMPS, you need to append the library path to RUNPATH of liblammps.so. For example, use patchelf >= 0.13

patchelf --add-rpath "${tensorflow_root}/lib" liblammps.so

:::