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### 11. Future and history

This section lists features we are planning to add to LAMMPS, features of previous versions of LAMMPS, and features of other parallel molecular dynamics codes I've distributed.

11.1 Coming attractions
11.2 Past versions

#### 11.1 Coming attractions

The current version of LAMMPS incorporates nearly all the features from previous parallel MD codes developed at Sandia. These include earlier versions of LAMMPS itself, Warp and ParaDyn for metals, and GranFlow for granular materials.

These are new features we'd like to eventually add to LAMMPS. Some are being worked on; some haven't been implemented because of lack of time or interest; others are just a lot of work! See this page on the LAMMPS WWW site for more details.

- Coupling to finite elements for streess-strain
- New ReaxFF implementation
- Nudged elastic band
- Temperature accelerated dynamics
- Triangulated particles
- Stochastic rotation dynamics
- Stokesian dynamics via fast lubrication dynamics
- Long-range point-dipole solver
- Per-atom energy and stress for long-range Coulombics
- Long-range Coulombics via Ewald and PPPM for triclinic boxes
- Metadynamics
- Direct Simulation Monte Carlo - DSMC

#### 11.2 Past versions

LAMMPS development began in the mid 1990s under a cooperative research & development agreement (CRADA) between two DOE labs (Sandia and LLNL) and 3 companies (Cray, Bristol Myers Squibb, and Dupont). Soon after the CRADA ended, a final F77 version of the code, LAMMPS 99, was released. As development of LAMMPS continued at Sandia, the memory management in the code was converted to F90; a final F90 version was released as LAMMPS 2001.

The current LAMMPS is a rewrite in C++ and was first publicly released in 2004. It includes many new features, including features from other parallel molecular dynamics codes written at Sandia, namely ParaDyn, Warp, and GranFlow. ParaDyn is a parallel implementation of the popular serial DYNAMO code developed by Stephen Foiles and Murray Daw for their embedded atom method (EAM) metal potentials. ParaDyn uses atom- and force-decomposition algorithms to run in parallel. Warp is also a parallel implementation of the EAM potentials designed for large problems, with boundary conditions specific to shearing solids in varying geometries. GranFlow is a granular materials code with potentials and boundary conditions peculiar to granular systems. All of these codes (except ParaDyn) use spatial-decomposition techniques for their parallelism.

These older codes are available for download from the LAMMPS WWW site, except for Warp & GranFlow which were primarily used internally. A brief listing of their features is given here.

LAMMPS 2001

- F90 + MPI
- dynamic memory
- spatial-decomposition parallelism
- NVE, NVT, NPT, NPH, rRESPA integrators
- LJ and Coulombic pairwise force fields
- all-atom, united-atom, bead-spring polymer force fields
- CHARMM-compatible force fields
- class 2 force fields
- 3d/2d Ewald & PPPM
- various force and temperature constraints
- SHAKE
- Hessian-free truncated-Newton minimizer
- user-defined diagnostics

LAMMPS 99

- F77 + MPI
- static memory allocation
- spatial-decomposition parallelism
- most of the LAMMPS 2001 features with a few exceptions
- no 2d Ewald & PPPM
- molecular force fields are missing a few CHARMM terms
- no SHAKE

Warp

- F90 + MPI
- spatial-decomposition parallelism
- embedded atom method (EAM) metal potentials + LJ
- lattice and grain-boundary atom creation
- NVE, NVT integrators
- boundary conditions for applying shear stresses
- temperature controls for actively sheared systems
- per-atom energy and centro-symmetry computation and output

ParaDyn

- F77 + MPI
- atom- and force-decomposition parallelism
- embedded atom method (EAM) metal potentials
- lattice atom creation
- NVE, NVT, NPT integrators
- all serial DYNAMO features for controls and constraints

GranFlow

- F90 + MPI
- spatial-decomposition parallelism
- frictional granular potentials
- NVE integrator
- boundary conditions for granular flow and packing and walls
- particle insertion