3.1. Build LAMMPS with CMake¶
This page describes how to use CMake in general to build LAMMPS. Details for specific compile time settings and options to enable and configure add-on packages are discussed with those packages. Links to those pages on the Build overview page.
The following text assumes some familiarity with CMake and focuses on
using the command line tool
cmake and what settings are supported
for building LAMMPS. A more detailed tutorial on how to use
itself, the text mode or graphical user interface, change the generated
output files for different build tools and development environments is
on a separate page.
LAMMPS currently requires that CMake version 3.10 or later is available; version 3.12 or later is preferred.
You must not mix the traditional make based
LAMMPS build procedure with using CMake. Thus no packages may be
installed or a build been previously attempted in the LAMMPS source
directory by using
make <machine>. CMake will detect if this is
the case and generate an error. To remove conflicting files from the
src you can use the command
make no-all purge which will
un-install all packages and delete all auto-generated files.
3.1.1. Advantages of using CMake¶
CMake is an alternative to compiling LAMMPS in the traditional way through (manually customized) makefiles and a recent addition to LAMMPS thanks to the efforts of Christoph Junghans (LANL) and Richard Berger (Temple U). Using CMake has multiple advantages that are specifically helpful for people with limited experience in compiling software or for people that want to modify or extend LAMMPS.
CMake can detect available hardware, tools, features, and libraries and adapt the LAMMPS default build configuration accordingly.
CMake can generate files for different build tools and integrated development environments (IDE).
CMake supports customization of settings with a text mode or graphical user interface. No knowledge of file formats or and complex command line syntax required.
All enabled components are compiled in a single build operation.
Automated dependency tracking for all files and configuration options.
Support for true out-of-source compilation. Multiple configurations and settings with different choices of LAMMPS packages, settings, or compilers can be configured and built concurrently from the same source tree.
Simplified packaging of LAMMPS for Linux distributions, environment modules, or automated build tools like Homebrew.
Integration of automated regression testing (the LAMMPS side for that is still under development).
3.1.2. Getting started¶
Building LAMMPS with CMake is a two-step process. First you use CMake
to generate a build environment in a new directory. For that purpose
you can use either the command-line utility
the text-mode UI utility
ccmake3) or the graphical
cmake-gui, or use them interchangeably. The second step is
then the compilation and linking of all objects, libraries, and
executables. Here is a minimal example using the command line version of
CMake to build LAMMPS with no add-on packages enabled and no
cd lammps # change to the LAMMPS distribution directory mkdir build; cd build # create and use a build directory cmake ../cmake # configuration reading CMake scripts from ../cmake cmake --build . # compilation (or type "make")
This will create and change into a folder called
build, then run the
configuration step to generate build files for the default build command
and then launch that build command to compile LAMMPS. During the
configuration step CMake will try to detect whether support for MPI,
OpenMP, FFTW, gzip, JPEG, PNG, and ffmpeg are available and enable the
corresponding configuration settings. The progress of this
configuration can be followed on the screen and a summary of selected
options and settings will be printed at the end. The
. command will launch the compilation, which, if successful, will
ultimately produce a library
liblammps.a and the LAMMPS executable
lmp inside the
Compilation can take a long time, since LAMMPS is a large project with
many features. If your machine has multiple CPU cores (most do these
days), you can speed this up by compiling sources in parallel with
make -j N (with N being the maximum number of concurrently executed
tasks). Also installation of the ccache (=
Compiler Cache) software may speed up repeated compilation even more,
e.g. during code development.
After the initial build, whenever you edit LAMMPS source files, enable
or disable packages, change compiler flags or build options, you must
re-compile and relink the LAMMPS executable with
cmake --build . (or
make). If the compilation fails for some reason, try running
cmake . and then compile again. The included dependency tracking
should make certain that only the necessary subset of files are
re-compiled. You can also delete compiled objects, libraries and
cmake --build . --target clean (or
After compilation, you may optionally install the LAMMPS executable into your system with:
make install # optional, copy compiled files into installation location
This will install the LAMMPS executable and library, some tools (if
configured) and additional files like LAMMPS API headers, manpages,
potential and force field files. The location of the installation tree
3.1.3. Configuration and build options¶
The CMake commands have one mandatory argument: a folder containing a
CMakeLists.txt (for LAMMPS it is located in the
cmake folder) or a build folder containing a file called
CMakeCache.txt, which is generated at the end of the CMake
configuration step. The cache file contains all current CMake settings.
To modify settings, enable or disable features, you need to set variables
with either the -D command line flag (
-D VARIABLE1_NAME=value) or
change them in the text mode of graphical user interface. The -D flag
can be used several times in one command.
For your convenience we provide CMake presets
that combine multiple settings to enable optional LAMMPS packages or use
a different compiler tool chain. Those are loaded with the -C flag
-C ../cmake/presets/minimal.cmake). This step would only be needed
once, as the settings from the preset files are stored in the
CMakeCache.txt file. It is also possible to customize the build
by adding one or more -D flags to the CMake command line.
Generating files for alternate build tools (e.g. Ninja) and project files
for IDEs like Eclipse, CodeBlocks, or Kate can be selected using the -G
command line flag. A list of available generator settings for your
specific CMake version is given when running
3.1.4. Installing CMake¶
Check if your machine already has CMake installed:
which cmake # do you have it? which cmake3 # version 3 may have this name cmake --version # what specific version you have
On clusters or supercomputers which use environment modules to manage software packages, do this:
module list # is a module for cmake already loaded? module avail # is a module for cmake available? module load cmake # load cmake module with appropriate name
Most Linux distributions offer pre-compiled cmake packages through their package management system. If you do not have CMake or a recent enough version (Note: for CentOS 7.x you need to enable the EPEL repository), you can download the latest version from https://cmake.org/download/. Instructions on how to install it on various platforms can be found on this page.