Wish list for LAMMPS

These are new features we'd like to eventually add to LAMMPS. Some are being actively worked on; some are not due to lack of time, funding, or interested users; others we're not sure how to even tackle at this point.

Some of the features list a contact person. Feel free to send them an email if you are interested in the feature as a co-developer or future user.

You can contact the core developers regarding features without a contact name, or to add your wish to the list.

Enhanced granular models (Christoph Kloss, JKU, Christoph.Kloss at
Christoph has developed the add-on LIGGGHTS package which extends the granular capabilities in LAMMPS in a variety of ways. We're working to more tightly integrate LAMMPS with LIGGGHTS and considereing what new features to add in the future. A small working group on this topic has formed, so please join if you are interested in using LAMMPS for granular materials modeling.
Coupling to finite elements for stress-strain (Reese Jones, Sandia, rjones at
The group at Sandia who wrote and released the atom-to-continuum USER-ATC package for coupling LAMMPS to a finite-element solver for thermal problems is also working on extending the finite-element portion of the package so LAMMPS could be coupled to a continuum stress/strain deformation solver or other kinds of PDE continuum effects.
MGPT potential (Jaime Marian, LLNL, marian1 at
These are potentials originally developed by John Moriarty at LLNL.
Long-range point-dipole solver, (Mark Stevens, Sandia, msteve at
LAMMPS has an Ewald-based long-range dipole solver, but not a more efficient PPPM version.
Direct Simulation Monte Carlo - DSMC, (Paul Crozier, Sandia, pscrozi at
DSMC is a discrete low-density fluid model, which can be computed in a MD-like style. LAMMPS has an initial pair_dsmc pair style, which computes the basic rules for DSMC collisions. But many more DSMC options, such as boundary conditions and surface models, could be added to the code.