8.2.6. Coupling LAMMPS to other codes

LAMMPS is designed to allow it to be coupled to other codes. For example, a quantum mechanics code might compute forces on a subset of atoms and pass those forces to LAMMPS. Or a continuum finite element (FE) simulation might use atom positions as boundary conditions on FE nodal points, compute a FE solution, and return interpolated forces on MD atoms.

LAMMPS can be coupled to other codes in at least 4 ways. Each has advantages and disadvantages, which you’ll have to think about in the context of your application.

(1) Define a new fix command that calls the other code. In this scenario, LAMMPS is the driver code. During its timestepping, the fix is invoked, and can make library calls to the other code, which has been linked to LAMMPS as a library. This is the way the POEMS package that performs constrained rigid-body motion on groups of atoms is hooked to LAMMPS. See the fix poems command for more details. See the Modify doc pages for info on how to add a new fix to LAMMPS.

(2) Define a new LAMMPS command that calls the other code. This is conceptually similar to method (1), but in this case LAMMPS and the other code are on a more equal footing. Note that now the other code is not called during the timestepping of a LAMMPS run, but between runs. The LAMMPS input script can be used to alternate LAMMPS runs with calls to the other code, invoked via the new command. The run command facilitates this with its every option, which makes it easy to run a few steps, invoke the command, run a few steps, invoke the command, etc.

In this scenario, the other code can be called as a library, as in (1), or it could be a stand-alone code, invoked by a system() call made by the command (assuming your parallel machine allows one or more processors to start up another program). In the latter case the stand-alone code could communicate with LAMMPS thru files that the command writes and reads.

See the Modify command doc page for info on how to add a new command to LAMMPS.

(3) Use LAMMPS as a library called by another code. In this case the other code is the driver and calls LAMMPS as needed. Or a wrapper code could link and call both LAMMPS and another code as libraries. Again, the run command has options that allow it to be invoked with minimal overhead (no setup or clean-up) if you wish to do multiple short runs, driven by another program.

Examples of driver codes that call LAMMPS as a library are included in the examples/COUPLE directory of the LAMMPS distribution; see examples/COUPLE/README for more details:

  • simple: simple driver programs in C++ and C which invoke LAMMPS as a library
  • lammps_quest: coupling of LAMMPS and Quest, to run classical MD with quantum forces calculated by a density functional code
  • lammps_spparks: coupling of LAMMPS and SPPARKS, to couple a kinetic Monte Carlo model for grain growth using MD to calculate strain induced across grain boundaries

The Build basics doc page describes how to build LAMMPS as a library. Once this is done, you can interface with LAMMPS either via C++, C, Fortran, or Python (or any other language that supports a vanilla C-like interface). For example, from C++ you could create one (or more) “instances” of LAMMPS, pass it an input script to process, or execute individual commands, all by invoking the correct class methods in LAMMPS. From C or Fortran you can make function calls to do the same things. See the Python doc pages for a description of the Python wrapper provided with LAMMPS that operates through the LAMMPS library interface.

The files src/library.cpp and library.h contain the C-style interface to LAMMPS. See the Howto library doc page for a description of the interface and how to extend it for your needs.

Note that the lammps_open() function that creates an instance of LAMMPS takes an MPI communicator as an argument. This means that instance of LAMMPS will run on the set of processors in the communicator. Thus the calling code can run LAMMPS on all or a subset of processors. For example, a wrapper script might decide to alternate between LAMMPS and another code, allowing them both to run on all the processors. Or it might allocate half the processors to LAMMPS and half to the other code and run both codes simultaneously before syncing them up periodically. Or it might instantiate multiple instances of LAMMPS to perform different calculations.

(4) Couple LAMMPS with another code in a client/server mode. This is described on the Howto client/server doc page.