LAMMPS WWW Site
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
You can contact the core developers regarding features
without a contact name, or to add your wish to the list.
- Core/shell model (Mike Chandross, Sandia, mechand at sandia.gov)
- This is a zero-order model for polarization effects. It is
being implemented as a pair style.
- GAP potentials (Aidan Thompson, Sandia, athomps at sandia.gov)
- These are highly accurate, expensive potentials, fitted to quantum
mechanical data. We plan to link to them via the QUIP MD program and
its GAP implementation.
- 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 sandia.gov)
- 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 llnl.gov)
- These are potentials originally developed by John Moriarty at LLNL.
- Long-range solvers (Paul Crozier, Sandia, pscrozi at sandia.gov)
- Various alternative long-range Coulombic solvers are being examined to
see how they would work within LAMMPS: Wolf method, smoothed PPPM,
multi-level summation (MSM), ACE (multipole like), Gaussian-split
- Long-range point-dipole solver, (Mark Stevens, Sandia, msteve at
- A point-dipole force field with a cutoff is in LAMMPS, and we have
code for a version that includes the long-range damping terms, but the
long-range dipole-dipole solver (Ewald or PPPM) still remains to be
done, as well as NVT/NPT integrators.
- Direct Simulation Monte Carlo - DSMC, (Paul Crozier, Sandia, pscrozi
- 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.