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3. Build LAMMPS

LAMMPS is built as a library and an executable from source code using a build environment generated by CMake (Unix Makefiles, Ninja, Xcode, Visual Studio, KDevelop, CodeBlocks and more depending on the platform). Using CMake is the preferred way to build LAMMPS. In addition, LAMMPS can be compiled using the legacy build system based on traditional makefiles for use with GNU make (which may require manual editing). Support for the legacy build system is slowly being phased out and may not be available for all optional features.

As an alternative, you can download a package with pre-built executables or automated build trees, as described in the Install section of the manual.

3.1. Prerequisites

Which software you need to compile and use LAMMPS strongly depends on which features and settings and which optional packages you are trying to include. Common to all is that you need a C++ and C compiler, where the C++ compiler has to support at least the C++11 standard (note that some compilers require command-line flag to activate C++11 support). Furthermore, if you are building with CMake, you need at least CMake version 3.20 and a compatible build tool (make or ninja-build); if you are building the the legacy GNU make based build system you need GNU make (other make variants are not going to work since the build system uses features unique to GNU make) and a Unix-like build environment with a Bourne shell, and shell tools like “sed”, “grep”, “touch”, “test”, “tr”, “cp”, “mv”, “rm”, “ln”, “diff” and so on. Parts of LAMMPS interface with or use Python version 3.6 or later.

The LAMMPS developers aim to keep LAMMPS very portable and usable - at least in parts - on most operating systems commonly used for running MD simulations. Please see the section on portablility for more details.