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10. Future and history :h3

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.

10.1 "Coming attractions"_#10_1
10.2 "Past versions"_#10_2 :all(b)

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10.1 Coming attractions :h4,link(10_1)

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!

Monte Carlo bond-swapping for polymers (was in Fortran LAMMPS)
torsional shear boundary conditions and temperature calculation
bond creation potentials
point dipole force fields
many-body and bond-order potentials for materials like C, Si, or silica
modified EAM (MEAM) potentials for metals
REAXX force field from Bill Goddard's group
Parinello-Rahman non-rectilinear simulation box :ul

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10.2 Past versions :h4,link(10_2)

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"_lws, 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 :ul

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 :ul

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 :ul

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 :ul

GranFlow

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