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"Previous Section"_Section_errors.html - "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc - "Next Section"_Manual.html :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
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)
:line
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
:line
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
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