This directory has examples of how to use LAMMPS as a library, either by itself or in tandem with another code or library.

These examples is meant to illustrate what is possible when coupling codes or calling LAMMPS as a library. The examples are provided for demonstration purposes. The physics they calculate is too simple to model a realistic problem.

See these sections of the LAMMPS manaul for details:

2.5 Building LAMMPS as a library (doc/Section_start.html#start_5) 6.10 Coupling LAMMPS to other codes (doc/Section_howto.html#howto_10)

In all of the examples included here, LAMMPS must first be built as a library. Basically, you type something like

make makelib make -f Makefile.lib g++

in the LAMMPS src directory to create liblmp_g++.a

The library interface to LAMMPS is in src/library.cpp. Routines can be easily added to this file so an external program can perform the LAMMPS tasks desired.

These are the sub-directories included in this directory:

lammps_quest MD with quantum forces, coupling to Quest DFT code lammps_spparks grain-growth Monte Carlo with strain via MD,

		    coupling to SPPARKS kinetic MC code

library collection of useful inter-code communication routines simple simple example of driver code calling LAMMPS as library fortran a wrapper on the LAMMPS library API that

		      can be called from Fortran

fortran2 a more sophisticated wrapper on the LAMMPS library API that

		      can be called from Fortran

Each sub-directory has its own README.