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3.6. Include packages in build

In LAMMPS, a package is a group of files that enable a specific set of features. For example, force fields for molecular systems or rigid-body constraints are in packages. In the src directory, each package is a subdirectory with the package name in capital letters.

An overview of packages is given on the Packages doc page. Brief overviews of each package are on the Packages details page.

When building LAMMPS, you can choose to include or exclude each package. Generally, there is no need to include a package if you never plan to use its features.

If you get a run-time error that a LAMMPS command or style is “unknown”, it is often because the command is contained in a package, and your build did not include that package. If the command or style is available in a package included in the LAMMPS distribution, the error message will indicate which package would be needed. Running LAMMPS with the -h command-line switch will print all optional commands and packages that were enabled when building that executable.

For the majority of packages, if you follow the single step below to include it, you can then build LAMMPS exactly the same as you would without any packages installed. A few packages may require additional steps, as explained on the Build extras page.

These links take you to the extra instructions for those select packages:

ADIOS	ATC	AWPMD	COLVARS	COMPRESS	ELECTRODE
GPU	H5MD	INTEL	KIM	KOKKOS	LEPTON
MACHDYN	MDI	ML-HDNNP	ML-IAP	ML-PACE	ML-POD
ML-QUIP	MOLFILE	NETCDF	OPENMP	OPT	PLUMED
POEMS	PYTHON	QMMM	RHEO	SCAFACOS	VORONOI
VTK

The mechanism for including packages is simple but different for CMake versus make.

-D PKG_NAME=value          # yes or no (default)

Examples:

-D PKG_MANYBODY=yes
-D PKG_INTEL=yes

All packages are included the same way. See the shortcut section below for how to install many packages at once with CMake.

Note

If you switch between building with CMake and make builds, no packages in the src directory can be installed when you invoke cmake. CMake will give an error if that is not the case, indicating how you can uninstall all packages in the src dir.

cd lammps/src
make ps        # check which packages are currently installed
make yes-name  # install a package with name
make no-name   # uninstall a package with name
make mpi       # build LAMMPS with whatever packages are now installed

Examples:

make no-rigid
make yes-intel

All packages are included the same way. See the shortcut section below for how to install many packages at once with make.

Note

You must always re-build LAMMPS (via make) after installing or uninstalling a package, for the action to take effect. The included dependency tracking will make certain only files that are required to be rebuilt are recompiled.

Note

You cannot install or uninstall packages and build LAMMPS in a single make command with multiple targets, e.g. make yes-colloid mpi. This is because the make procedure creates a list of source files that will be out-of-date for the build if the package configuration changes within the same command. You can include or exclude multiple packages in a single make command, e.g. make yes-colloid no-manybody.

3.6.1. Information for both build systems

Almost all packages can be included or excluded in a LAMMPS build, independent of the other packages. However, some packages include files derived from files in other packages. LAMMPS checks for this and does the right thing. Individual files are only included if their dependencies are already included. Likewise, if a package is excluded, other files dependent on that package are also excluded.

Note

By default no packages are installed. Prior to August 2018, however, if you downloaded a tarball, 3 packages (KSPACE, MANYBODY, MOLECULE) were pre-installed via the traditional make procedure in the src directory. That is no longer the case, so that CMake will build as-is without needing to uninstall those packages.

3.6.2. CMake presets for installing many packages

Instead of specifying all the CMake options via the command-line, CMake allows initializing its settings cache using script files. These are regular CMake files which can manipulate and set CMake variables (which represent selected options), and can also contain control flow constructs for more complex operations.

LAMMPS includes several of these files to define configuration “presets”, similar to the options that exist for the Make based system. Using these files, you can enable/disable portions of the available packages in LAMMPS. If you need a custom preset, you can make a copy of one of them and modify it to suit your needs.

# enable just a few core packages
cmake -C ../cmake/presets/basic.cmake    [OPTIONS] ../cmake

# enable most packages
cmake -C ../cmake/presets/most.cmake     [OPTIONS] ../cmake

# enable packages which download sources or potential files
cmake -C ../cmake/presets/download.cmake [OPTIONS] ../cmake

# disable packages that do require extra libraries or tools
cmake -C ../cmake/presets/nolib.cmake    [OPTIONS] ../cmake

# change settings to use the Clang compilers by default
cmake -C ../cmake/presets/clang.cmake    [OPTIONS] ../cmake

# change settings to use the GNU compilers by default
cmake -C ../cmake/presets/gcc.cmake      [OPTIONS] ../cmake

# change settings to use the Intel compilers by default
cmake -C ../cmake/presets/intel.cmake    [OPTIONS] ../cmake

# change settings to use the PGI compilers by default
cmake -C ../cmake/presets/pgi.cmake      [OPTIONS] ../cmake

# enable all packages
cmake -C ../cmake/presets/all_on.cmake   [OPTIONS] ../cmake

# disable all packages
cmake -C ../cmake/presets/all_off.cmake  [OPTIONS] ../cmake

#  compile with MinGW cross-compilers
mingw64-cmake -C ../cmake/presets/mingw-cross.cmake [OPTIONS] ../cmake

# compile serial multi-arch binaries on macOS
cmake -C ../cmake/presets/macos-multiarch.cmake [OPTIONS] ../cmake

Presets that have names starting with “windows” are specifically for compiling LAMMPS natively on Windows and presets that have names starting with “kokkos” are specifically for selecting configurations for compiling LAMMPS with KOKKOS.

Note

Running cmake this way manipulates the CMake settings cache in your current build directory. You can combine multiple presets and options in a single cmake run, or change settings incrementally by running cmake with new flags. If you use a present for selecting a set of compilers, it will reset all settings from previous CMake runs.

Example

# build LAMMPS with most commonly used packages, but then remove
# those requiring additional library or tools, but still enable
# GPU package and configure it for using CUDA. You can run.
mkdir build
cd build
cmake -C ../cmake/presets/most.cmake -C ../cmake/presets/nolib.cmake \
      -D PKG_GPU=on -D GPU_API=cuda ../cmake

# to add another package, say BODY to the previous configuration you can run:
cmake -D PKG_BODY=on .

# to reset the package selection from above to the default of no packages
# but leaving all other settings untouched. You can run:
cmake -C ../cmake/presets/all_off.cmake .

3.6.3. Make shortcuts for installing many packages

The following commands are useful for managing package source files and their installation when building LAMMPS via traditional make. Just type make in lammps/src to see a one-line summary.

These commands install/uninstall sets of packages:

make yes-all                        # install all packages
make no-all                         # check for changes and uninstall all packages
make no-installed                   # only check and uninstall installed packages
make yes-basic                      # install a few commonly used packages'
make no-basic                       # remove a few commonly used packages'
make yes-most                       # install most packages w/o libs'
make no-most                        # remove most packages w/o libs'
make yes-lib                        # install packages that require extra libraries
make no-lib                         # uninstall packages that require extra libraries
make yes-ext                        # install packages that require external libraries
make no-ext                         # uninstall packages that require external libraries

which install/uninstall various sets of packages. Typing make package will list all the these commands.

Note

Installing or uninstalling a package for the make based build process works by simply copying files back and forth between the main source directory src and the subdirectories with the package name (e.g. src/KSPACE, src/ATC), so that the files are included or excluded when LAMMPS is built. Only source files in the src folder will be compiled.

The following make commands help manage files that exist in both the src directory and in package subdirectories. You do not normally need to use these commands unless you are editing LAMMPS files or are updating LAMMPS via git.

Type make package-status or make ps to show which packages are currently installed. For those that are installed, it will list any files that are different in the src directory and package subdirectory.

Type make package-installed or make pi to show which packages are currently installed, without listing the status of packages that are not installed.

Type make package-update or make pu to overwrite src files with files from the package subdirectories if the package is installed. It should be used after the checkout has been updated or changed with git, this will only update the files in the package subdirectories, but not the copies in the src folder.

Type make package-overwrite to overwrite files in the package subdirectories with src files.

Type make package-diff to list all differences between pairs of files in both the source directory and the package directory.