lammps/couple4badd69f3ea5runner
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.
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.