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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 liblammps_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
fortran a simple 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.
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