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<H3>10. Future and history
</H3>
<P>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.
</P>
10.1 <A HREF = "#10_1">Coming attractions</A><BR>
10.2 <A HREF = "#10_2">Past versions</A> <BR>
<HR>
<H4><A NAME = "10_1"></A>10.1 Coming attractions
</H4>
<P>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.
</P>
<P>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!
</P>
<UL><LI>Monte Carlo bond-swapping for polymers (was in Fortran LAMMPS)
<LI>torsional shear boundary conditions and temperature calculation
<LI>NPT with changing box shape (Parinello-Rahman)
<LI>bond creation potentials
<LI>long-range point dipole solver
<LI>charge equilibration
<LI>ReaxFF force field from Bill Goddard's group
</UL>
<HR>
<H4><A NAME = "10_2"></A>10.2 Past versions
</H4>
<P>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.
</P>
<P>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.
</P>
<P>These older codes are available for download from the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW
site</A>, except for Warp & GranFlow which were primarily used
internally. A brief listing of their features is given here.
</P>
<P>LAMMPS 2001
</P>
<UL><LI> F90 + MPI
<LI> dynamic memory
<LI> spatial-decomposition parallelism
<LI> NVE, NVT, NPT, NPH, rRESPA integrators
<LI> LJ and Coulombic pairwise force fields
<LI> all-atom, united-atom, bead-spring polymer force fields
<LI> CHARMM-compatible force fields
<LI> class 2 force fields
<LI> 3d/2d Ewald & PPPM
<LI> various force and temperature constraints
<LI> SHAKE
<LI> Hessian-free truncated-Newton minimizer
<LI> user-defined diagnostics
</UL>
<P>LAMMPS 99
</P>
<UL><LI> F77 + MPI
<LI> static memory allocation
<LI> spatial-decomposition parallelism
<LI> most of the LAMMPS 2001 features with a few exceptions
<LI> no 2d Ewald & PPPM
<LI> molecular force fields are missing a few CHARMM terms
<LI> no SHAKE
</UL>
<P>Warp
</P>
<UL><LI> F90 + MPI
<LI> spatial-decomposition parallelism
<LI> embedded atom method (EAM) metal potentials + LJ
<LI> lattice and grain-boundary atom creation
<LI> NVE, NVT integrators
<LI> boundary conditions for applying shear stresses
<LI> temperature controls for actively sheared systems
<LI> per-atom energy and centro-symmetry computation and output
</UL>
<P>ParaDyn
</P>
<UL><LI> F77 + MPI
<LI> atom- and force-decomposition parallelism
<LI> embedded atom method (EAM) metal potentials
<LI> lattice atom creation
<LI> NVE, NVT, NPT integrators
<LI> all serial DYNAMO features for controls and constraints
</UL>
<P>GranFlow
</P>
<UL><LI> F90 + MPI
<LI> spatial-decomposition parallelism
<LI> frictional granular potentials
<LI> NVE integrator
<LI> boundary conditions for granular flow and packing and walls
<LI> particle insertion
</UL>
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