This directory contains libraries that can be linked to when building
LAMMPS, if particular packages are included in the LAMMPS build.
Most of these directories contain code for the library; some contain
a Makefile.lammps file that points to where the library is installed
elsewhere on your system.
In either case, the library itself must be installed and/or built
first, so that the appropriate library files exist for LAMMPS to link
against.
Each library directory contains a README with additional info about
how to acquire and/or build the library. This may require you to edit
one of the provided Makefiles to make it suitable for your machine.
The libraries in this directory are the following:
atc atomistic-to-continuum methods, USER-ATC package
from Reese Jones, Jeremy Templeton, Jon Zimmerman (Sandia)
awpmd antisymmetrized wave packet molecular dynamics, AWPMD package
from Ilya Valuev (JIHT RAS)
colvars collective variable module (Metadynamics, ABF and more)
from Giacomo Fiorin and Jerome Henin (ICMS, Temple U)
compress hook to system lib for performing I/O compression, COMPRESS pkg
from Axel Kohlmeyer (Temple U)
gpu general GPU routines, GPU package
h5md ch5md library for output of MD data in HDF5 format
from Pierre de Buyl (KU Leuven)
kim hooks to the KIM library, used by KIM package
from Ryan Elliott and Ellad Tadmor (U Minn)
kokkos Kokkos package for GPU and many-core acceleration
from Kokkos development team (Sandia)
linalg set of BLAS and LAPACK routines needed by USER-ATC package
from Axel Kohlmeyer (Temple U)
poems POEMS rigid-body integration package, POEMS package
from Rudranarayan Mukherjee (RPI)
meam modified embedded atom method (MEAM) potential, MEAM package
from Greg Wagner (Sandia)
molfile hooks to VMD molfile plugins, used by the USER-MOLFILE package
from Axel Kohlmeyer (Temple U) and the VMD development team
python hooks to the system Python library, used by the PYTHON package
from the LAMMPS development team
qmmm quantum mechanics/molecular mechanics coupling interface
from Axel Kohlmeyer (Temple U)
quip interface to QUIP/libAtoms framework, USER-QUIP package
from Albert Bartok-Partay and Gabor Csanyi (U Cambridge)
reax ReaxFF potential, REAX package
from Adri van Duin (Penn State) and Aidan Thompson (Sandia)
smd hooks to Eigen library, used by USER-SMD package
from Georg Ganzenmueller (Ernst Mach Institute, Germany)
voronoi hooks to the Voro++ library, used by compute voronoi/atom command
from Daniel Schwen (LANL)
vtk hooks to the VTK library, used by dump custom/vtk command
from Richard Berger (JKU)
Read more here: Source link