6.2. User packages

This is a list of user packages in LAMMPS. The link for each package name gives more details.

User packages have been contributed by users, and begin with the “user” prefix. If a contribution is a single command (single file), it is typically in the user-misc package. User packages don’t necessarily meet the requirements of the standard packages. This means the developers will try to keep things working and usually can answer technical questions about compiling the package. If you have problems using a specific feature provided in a user package, you may need to contact the contributor directly to get help. Information on how to submit additions you make to LAMMPS as single files or as a standard or user package is explained on the Modify contribute doc page.

The “Example” column is a sub-directory in the examples directory of the distribution which has an input script that uses the package. E.g. “peptide” refers to the examples/peptide directory; USER/atc refers to the examples/USER/atc directory. The “Library” column indicates whether an extra library is needed to build and use the package:

  • no = no library
  • sys = system library: you likely have it on your machine
  • int = internal library: provided with LAMMPS, but you may need to build it
  • ext = external library: you will need to download and install it on your machine
Package Description Doc page Example Library
USER-ADIOS dump output via ADIOS dump adios USER/adios ext
USER-ATC Atom-to-Continuum coupling fix atc USER/atc int
USER-AWPMD wave packet MD pair_style awpmd/cut USER/awpmd int
USER-BOCS BOCS bottom up coarse graining fix bocs USER/bocs no
USER-CGDNA coarse-grained DNA force fields src/USER-CGDNA/README USER/cgdna no
USER-CGSDK SDK coarse-graining model pair_style lj/sdk USER/cgsdk no
USER-COLVARS collective variables library fix colvars USER/colvars int
USER-DIFFRACTION virtual x-ray and electron diffraction compute xrd USER/diffraction no
USER-DPD reactive dissipative particle dynamics src/USER-DPD/README USER/dpd no
USER-DRUDE Drude oscillators Howto drude USER/drude no
USER-EFF electron force field pair_style eff/cut USER/eff no
USER-FEP free energy perturbation compute fep USER/fep no
USER-H5MD dump output via HDF5 dump h5md n/a ext
USER-INTEL optimized Intel CPU and KNL styles Speed intel Benchmarks no
USER-LB Lattice Boltzmann fluid fix lb/fluid USER/lb no
USER-MANIFOLD motion on 2d surfaces fix manifoldforce USER/manifold no
USER-MEAMC modified EAM potential (C++) pair_style meam/c meamc no
USER-MESO mesoscale DPD models pair_style edpd USER/meso no
USER-MGPT fast MGPT multi-ion potentials pair_style mgpt USER/mgpt no
USER-MISC single-file contributions USER-MISC/README USER/misc no
USER-MOFFF styles for MOF-FF force field pair_style buck6d/coul/gauss USER/mofff no
USER-MOLFILE VMD molfile plug-ins dump molfile n/a ext
USER-NETCDF dump output via NetCDF dump netcdf n/a ext
USER-OMP OpenMP-enabled styles Speed omp Benchmarks no
USER-PHONON phonon dynamical matrix fix phonon USER/phonon no
USER-PLUMED PLUMED free energy library fix plumed USER/plumed ext
USER-PTM Polyhedral Template Matching compute ptm/atom n/a no
USER-QMMM QM/MM coupling fix qmmm USER/qmmm ext
USER-QTB quantum nuclear effects fix qtb fix qbmsst qtb no
USER-QUIP QUIP/libatoms interface pair_style quip USER/quip ext
USER-REAXC ReaxFF potential (C/C++) pair_style reaxc reax no
USER-SCAFACOS wrapper on ScaFaCoS solver kspace_style scafacos USER/scafacos ext
USER-SDPD smoothed dissipative particle dynamics pair_style sdpd/taitwater/isothermal USER/sdpd no
USER-SMD smoothed Mach dynamics SMD User Guide USER/smd ext
USER-SMTBQ second moment tight binding QEq potential pair_style smtbq USER/smtbq no
USER-SPH smoothed particle hydrodynamics SPH User Guide USER/sph no
USER-TALLY pairwise tally computes compute XXX/tally USER/tally no
USER-UEF extensional flow fix nvt/uef USER/uef no
USER-VTK dump output via VTK compute vtk n/a ext
USER-YAFF additional styles implemented in YAFF angle_style cross USER/yaff no