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

	        from Mike Brown (ORNL)

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

mscg hooks to the MSCG library, used by fix_mscg command

from Jacob Wagner and Greg Voth group (U Chicago)

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)