This directory contains libraries that can be linked with when building LAMMPS, if particular packages are included in a LAMMPS build. The library itself must be built first, so that a library file exists 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 included in the LAMMPS distribution 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)

cuda NVIDIA GPU routines, USER-CUDA package

from Christian Trott (U Tech Ilmenau)

gpu general GPU routines, GPU package

	        from Mike Brown (ORNL)

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

qmmm quantum mechanics/molecular mechanics coupling interface

from Axel Kohlmeyer (Temple U)

reax ReaxFF potential, REAX package

	        from Adri van Duin (Penn State) and Aidan Thompson (Sandia)

voronoi hooks to the Voro++ library, used by compute voronoi/atom command

	        from Daniel Schwen (LANL)