2006-09-22 00:22:34 +08:00
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"Previous Section"_Section_errors.html - "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc - "Next Section"_Manual.html :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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10. Future and history :h3
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This section lists features we are planning to add to LAMMPS, features
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of previous versions of LAMMPS, and features of other parallel
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molecular dynamics codes I've distributed.
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10.1 "Coming attractions"_#10_1
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10.2 "Past versions"_#10_2 :all(b)
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:line
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10.1 Coming attractions :h4,link(10_1)
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The current version of LAMMPS incorporates nearly all the features
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2006-09-28 03:12:31 +08:00
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from previous parallel MD codes developed at Sandia. These include
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earlier versions of LAMMPS itself, Warp and ParaDyn for metals, and
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GranFlow for granular materials.
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2006-09-22 00:22:34 +08:00
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2006-09-28 03:12:31 +08:00
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These are new features we'd like to eventually add to LAMMPS. Some
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are being worked on; some haven't been implemented because of lack of
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2010-01-15 05:25:37 +08:00
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time or interest; others are just a lot of work! See "this
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page"_lwsfuture on the LAMMPS WWW site for more details.
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2006-09-22 00:22:34 +08:00
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2010-01-15 05:25:37 +08:00
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:link(lwsfuture,http://lammps.sandia.gov/future.html)
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Coupling to finite elements for streess-strain
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New ReaxFF implementation
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Nudged elastic band
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Temperature accelerated dynamics
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Triangulated particles
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Stochastic rotation dynamics
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2009-07-03 01:10:13 +08:00
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Stokesian dynamics via fast lubrication dynamics
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2010-01-15 05:25:37 +08:00
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Long-range point-dipole solver
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Per-atom energy and stress for long-range Coulombics
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Long-range Coulombics via Ewald and PPPM for triclinic boxes
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Metadynamics
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Direct Simulation Monte Carlo - DSMC :ul
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2006-09-22 00:22:34 +08:00
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:line
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10.2 Past versions :h4,link(10_2)
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LAMMPS development began in the mid 1990s under a cooperative research
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& development agreement (CRADA) between two DOE labs (Sandia and LLNL)
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and 3 companies (Cray, Bristol Myers Squibb, and Dupont). Soon after
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the CRADA ended, a final F77 version of the code, LAMMPS 99, was
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released. As development of LAMMPS continued at Sandia, the memory
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management in the code was converted to F90; a final F90 version was
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released as LAMMPS 2001.
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The current LAMMPS is a rewrite in C++ and was first publicly released
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in 2004. It includes many new features, including features from other
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parallel molecular dynamics codes written at Sandia, namely ParaDyn,
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Warp, and GranFlow. ParaDyn is a parallel implementation of the
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popular serial DYNAMO code developed by Stephen Foiles and Murray Daw
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for their embedded atom method (EAM) metal potentials. ParaDyn uses
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atom- and force-decomposition algorithms to run in parallel. Warp is
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also a parallel implementation of the EAM potentials designed for
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large problems, with boundary conditions specific to shearing solids
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in varying geometries. GranFlow is a granular materials code with
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potentials and boundary conditions peculiar to granular systems. All
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of these codes (except ParaDyn) use spatial-decomposition techniques
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for their parallelism.
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These older codes are available for download from the "LAMMPS WWW
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site"_lws, except for Warp & GranFlow which were primarily used
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internally. A brief listing of their features is given here.
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LAMMPS 2001
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F90 + MPI
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dynamic memory
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spatial-decomposition parallelism
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NVE, NVT, NPT, NPH, rRESPA integrators
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LJ and Coulombic pairwise force fields
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all-atom, united-atom, bead-spring polymer force fields
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CHARMM-compatible force fields
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class 2 force fields
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3d/2d Ewald & PPPM
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various force and temperature constraints
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SHAKE
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Hessian-free truncated-Newton minimizer
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user-defined diagnostics :ul
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LAMMPS 99
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F77 + MPI
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static memory allocation
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spatial-decomposition parallelism
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most of the LAMMPS 2001 features with a few exceptions
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no 2d Ewald & PPPM
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molecular force fields are missing a few CHARMM terms
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no SHAKE :ul
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Warp
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F90 + MPI
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spatial-decomposition parallelism
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embedded atom method (EAM) metal potentials + LJ
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lattice and grain-boundary atom creation
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NVE, NVT integrators
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boundary conditions for applying shear stresses
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temperature controls for actively sheared systems
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per-atom energy and centro-symmetry computation and output :ul
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ParaDyn
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F77 + MPI
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atom- and force-decomposition parallelism
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embedded atom method (EAM) metal potentials
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lattice atom creation
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NVE, NVT, NPT integrators
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all serial DYNAMO features for controls and constraints :ul
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GranFlow
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F90 + MPI
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spatial-decomposition parallelism
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frictional granular potentials
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NVE integrator
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boundary conditions for granular flow and packing and walls
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particle insertion :ul
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