3.1. Overview

The best way to add a new feature to LAMMPS is to find a similar feature and look at the corresponding source and header files to figure out what it does. You will need some knowledge of C++ to be able to understand the high-level structure of LAMMPS and its class organization, but functions (class methods) that do actual computations are written in vanilla C-style code and operate on simple C-style data structures (vectors and arrays).

Most of the new features described on the Modify doc page require you to write a new C++ derived class (except for exceptions described below, where you can make small edits to existing files). Creating a new class requires 2 files, a source code file (*.cpp) and a header file (*.h). The derived class must provide certain methods to work as a new option. Depending on how different your new feature is compared to existing features, you can either derive from the base class itself, or from a derived class that already exists. Enabling LAMMPS to invoke the new class is as simple as putting the two source files in the src directory and re-building LAMMPS.

The advantage of C++ and its object-orientation is that all the code and variables needed to define the new feature are in the 2 files you write, and thus should not make the rest of LAMMPS more complex or cause side-effect bugs.

Here is a concrete example. Suppose you write 2 files pair_foo.cpp and pair_foo.h that define a new class PairFoo that computes pairwise potentials described in the classic 1997 paper by Foo, et al. If you wish to invoke those potentials in a LAMMPS input script with a command like

pair_style foo 0.1 3.5

then your pair_foo.h file should be structured as follows:

#ifdef PAIR_CLASS
PairStyle(foo,PairFoo)
#else
...
(class definition for PairFoo)
...
#endif

where “foo” is the style keyword in the pair_style command, and PairFoo is the class name defined in your pair_foo.cpp and pair_foo.h files.

When you re-build LAMMPS, your new pairwise potential becomes part of the executable and can be invoked with a pair_style command like the example above. Arguments like 0.1 and 3.5 can be defined and processed by your new class.

Note

With the traditional make process, simply adding the new files to the src folder and compiling LAMMPS again for the desired configuration with “make machine” is sufficient. When using CMake, you need to re-run CMake with “cmake .” in the build folder to have it recognize the added files and include them into the build system.

As illustrated by this example pair style, many kinds of options are referred to in the LAMMPS documentation as the “style” of a particular command.

The Modify page lists all the common styles in LAMMPS, and discusses the header file for the base class that these styles are derived from. Public variables in that file are ones used and set by the derived classes which are also used by the base class. Sometimes they are also used by the rest of LAMMPS. Pure functions, which means functions declared as virtual in the base class header file which are also set to 0, are functions you must implement in your new derived class to give it the functionality LAMMPS expects. Virtual functions that are not set to 0 are functions you may override or not. Those are usually defined with an empty function body.

Additionally, new output options can be added directly to the thermo.cpp, dump_custom.cpp, and variable.cpp files. These are also listed on the Modify page.

Here are additional guidelines for modifying LAMMPS and adding new functionality:

  • Think about whether what you want to do would be better as a pre- or post-processing step. Many computations are more easily and more quickly done that way.

  • Do not try to do anything within the timestepping of a run that is not parallel. For example do not accumulate a bunch of data on a single processor and analyze it. You run the risk of seriously degrading the parallel efficiency this way.

  • If your new feature reads arguments or writes output, make sure you follow the unit conventions discussed by the units command.

(Foo) Foo, Morefoo, and Maxfoo, J of Classic Potentials, 75, 345 (1997).