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<CENTER><A HREF = "Section_errors.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> -
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<A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> - <A HREF = "Manual.html">Next
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Section</A>
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2006-09-22 00:22:34 +08:00
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<HR>
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2006-09-22 00:22:34 +08:00
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<H3>13. Future and history
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</H3>
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<P>This section lists features we plan to add to LAMMPS, features of
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previous versions of LAMMPS, and features of other parallel molecular
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dynamics codes our group has distributed.
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</P>
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13.1 <A HREF = "#hist_1">Coming attractions</A><BR>
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13.2 <A HREF = "#hist_2">Past versions</A> <BR>
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<HR>
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<HR>
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<H4><A NAME = "hist_1"></A>13.1 Coming attractions
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</H4>
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<P>The <A HREF = "http://lammps.sandia.gov/future.html">Wish list link</A> on the
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LAMMPS WWW page gives a list of features we are hoping to add to
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LAMMPS in the future, including contact names of individuals you can
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email if you are interested in contributing to the developement or
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would be a future user of that feature.
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</P>
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<P>You can also send <A HREF = "http://lammps.sandia.gov/authors.html">email to the
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developers</A> if you want to add
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your wish to the list.
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</P>
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<HR>
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<H4><A NAME = "hist_2"></A>13.2 Past versions
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</H4>
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<P>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). The goal was
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to develop a large-scale parallel classical MD code; the coding effort
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was led by Steve Plimpton at Sandia.
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</P>
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<P>After the CRADA ended, a final F77 version, LAMMPS 99, was
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released. As development of LAMMPS continued at Sandia, its memory
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management was converted to F90; a final F90 version was released as
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LAMMPS 2001.
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</P>
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<P>The current LAMMPS is a rewrite in C++ and was first publicly released
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as an open source code in 2004. It includes many new features beyond
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those in LAMMPS 99 or 2001. It also includes features from older
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parallel MD codes written at Sandia, namely ParaDyn, Warp, and
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GranFlow (see below).
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</P>
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<P>In late 2006 we began merging new capabilities into LAMMPS that were
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developed by Aidan Thompson at Sandia for his MD code GRASP, which has
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a parallel framework similar to LAMMPS. Most notably, these have
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included many-body potentials - Stillinger-Weber, Tersoff, ReaxFF -
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and the associated charge-equilibration routines needed for ReaxFF.
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</P>
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<P>The <A HREF = "http://lammps.sandia.gov/history.html">History link</A> on the
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LAMMPS WWW page gives a timeline of features added to the
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C++ open-source version of LAMMPS over the last several years.
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</P>
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<P>These older codes are available for download from the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW
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site</A>, 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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</P>
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<P>LAMMPS 2001
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</P>
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<UL><LI> F90 + MPI
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<LI> dynamic memory
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<LI> spatial-decomposition parallelism
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<LI> NVE, NVT, NPT, NPH, rRESPA integrators
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<LI> LJ and Coulombic pairwise force fields
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<LI> all-atom, united-atom, bead-spring polymer force fields
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<LI> CHARMM-compatible force fields
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<LI> class 2 force fields
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<LI> 3d/2d Ewald & PPPM
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<LI> various force and temperature constraints
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<LI> SHAKE
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<LI> Hessian-free truncated-Newton minimizer
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<LI> user-defined diagnostics
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</UL>
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<P>LAMMPS 99
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</P>
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<UL><LI> F77 + MPI
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<LI> static memory allocation
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<LI> spatial-decomposition parallelism
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<LI> most of the LAMMPS 2001 features with a few exceptions
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<LI> no 2d Ewald & PPPM
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<LI> molecular force fields are missing a few CHARMM terms
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<LI> no SHAKE
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</UL>
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<P>Warp
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</P>
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<UL><LI> F90 + MPI
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<LI> spatial-decomposition parallelism
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<LI> embedded atom method (EAM) metal potentials + LJ
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<LI> lattice and grain-boundary atom creation
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<LI> NVE, NVT integrators
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<LI> boundary conditions for applying shear stresses
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<LI> temperature controls for actively sheared systems
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<LI> per-atom energy and centro-symmetry computation and output
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</UL>
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<P>ParaDyn
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</P>
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<UL><LI> F77 + MPI
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<LI> atom- and force-decomposition parallelism
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<LI> embedded atom method (EAM) metal potentials
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<LI> lattice atom creation
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<LI> NVE, NVT, NPT integrators
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<LI> all serial DYNAMO features for controls and constraints
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</UL>
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<P>GranFlow
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</P>
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<UL><LI> F90 + MPI
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<LI> spatial-decomposition parallelism
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<LI> frictional granular potentials
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<LI> NVE integrator
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<LI> boundary conditions for granular flow and packing and walls
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<LI> particle insertion
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</UL>
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