2.4. 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.
2.4.1. 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_29Aug2024_update1.tar.gz
tar xf stable_29Aug2024_update1.tar.gz
The source code of LAMMPS is stored in the directory lammps-stable_29Aug2024_update1
.
Then, you can build LAMMPS with either make or CMake.
2.4.1.1. With make#
Now go into the LAMMPS code and copy the DeePMD-kit module like this
cd lammps-stable_29Aug2024_update1/src/
cp -r $deepmd_source_dir/source/build/USER-DEEPMD .
make yes-kspace
make yes-extra-fix
make yes-user-deepmd
You can enable any other package you want. Now build LAMMPS
make mpi -j4
If everything works fine, you will end up with an executable lmp_mpi
.
./lmp_mpi -h
The DeePMD-kit module can be removed from the LAMMPS source code by
make no-user-deepmd
2.4.1.2. With CMake#
Now go into the LAMMPS directory and create a directory called build
:
mkdir -p lammps-stable_29Aug2024_update1/build/
cd lammps-stable_29Aug2024_update1/build/
Patch the LAMMPS CMakeLists.txt
file:
echo "include(${deepmd_source_dir}/source/lmp/builtin.cmake)" >> ../cmake/CMakeLists.txt
It’s expected to see one extra line in the end of CMakeLists.txt
.
Now build LAMMPS. You can install any other package you want.
cmake -D LAMMPS_INSTALL_RPATH=ON -D BUILD_SHARED_LIBS=yes -D CMAKE_INSTALL_PREFIX=${deepmd_root} -DCMAKE_PREFIX_PATH=${deepmd_root} ../cmake
make -j4
make install
If everything works fine, you will end up with an executable ${deepmd_root}/bin/lmp
.
${deepmd_root}/bin/lmp -h
2.4.2. Install LAMMPS (plugin mode)#
Starting from 8Apr2021
, LAMMPS also provides a plugin mode, allowing one to build LAMMPS and a plugin separately.
Now download the LAMMPS code (8Apr2021
or later), and uncompress it:
cd /some/workspace
wget https://github.com/lammps/lammps/archive/stable_29Aug2024_update1.tar.gz
tar xf stable_29Aug2024_update1.tar.gz
The source code of LAMMPS is stored in the directory lammps-stable_29Aug2024_update1
. The directory of the source code should be specified as the CMAKE argument LAMMPS_SOURCE_ROOT
during installation of the DeePMD-kit C++ interface. Now go into the LAMMPS directory and create a directory called build
mkdir -p lammps-stable_29Aug2024_update1/build/
cd lammps-stable_29Aug2024_update1/build/
Now build LAMMPS. Note that PLUGIN
must be enabled, and BUILD_SHARED_LIBS
must be set to yes
. You can install any other package you want.
cmake -D PKG_PLUGIN=ON -D LAMMPS_INSTALL_RPATH=ON -D BUILD_SHARED_LIBS=yes -D CMAKE_INSTALL_PREFIX=${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