15. Future and history¶

15.1. Coming attractions¶

The Wish list link on the LAMMPS WWW page gives a list of features we are hoping to add to LAMMPS in the future, including contact names of individuals you can email if you are interested in contributing to the development or would be a future user of that feature.

You can also send email to the developers if you want to add your wish to the list.

15.2. 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). The goal was to develop a large-scale parallel classical MD code; the coding effort was led by Steve Plimpton at Sandia.

After the CRADA ended, a final F77 version, LAMMPS 99, was released. As development of LAMMPS continued at Sandia, its memory management 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 as an open source code in 2004. It includes many new features beyond those in LAMMPS 99 or 2001. It also includes features from older parallel MD codes written at Sandia, namely ParaDyn, Warp, and GranFlow (see below).

In late 2006 we began merging new capabilities into LAMMPS that were developed by Aidan Thompson at Sandia for his MD code GRASP, which has a parallel framework similar to LAMMPS. Most notably, these have included many-body potentials - Stillinger-Weber, Tersoff, ReaxFF - and the associated charge-equilibration routines needed for ReaxFF.

The History link on the LAMMPS WWW page gives a timeline of features added to the C++ open-source version of LAMMPS over the last several years.

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