lammps/couple/README

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:

2.4 Building LAMMPS as a library (doc/Section_start.html#2_4)
4.10 Coupling LAMMPS to other codes (doc/Section_howto.html#4_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.

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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

Each sub-directory has its own README.