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.
In many of the examples included here, LAMMPS must first be built as a
library.
See these sections of the LAMMPS manual for details:
Build LAMMPS as a library (doc/Build_basics.html)
Link LAMMPS as a library to another code (doc/Build_link.html)
Coupling LAMMPS to other codes (doc/Howto_couple.html)
Using LAMMPS in client/server mode (doc/Howto_client_server.html)
Library interface to LAMMPS (doc/Howto_library.html)
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:
simple simple example of driver code calling LAMMPS as a lib
multiple example of driver code calling multiple instances of LAMMPS
lammps_mc client/server coupling of Monte Carlo client
with LAMMPS server for energy evaluation
lammps_nwchem client/server coupling of LAMMPS client with
NWChem quantum DFT as server for quantum forces
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
lammps_vasp client/server coupling of LAMMPS client with
VASP quantum DFT as server for quantum forces
library collection of useful inter-code communication routines
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
fortran_dftb wrapper written by Nir Goldman (LLNL), as an
extension to fortran2, used for calling LAMMPS
from Fortran DFTB+ tight-binding code
Each sub-directory has its own README with more details.
