forked from lijiext/lammps
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130 lines
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<CENTER><A HREF = "Section_errors.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> - <A HREF = "Manual.html">Next Section</A>
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<HR>
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<H3>10. Future and history
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</H3>
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<P>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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</P>
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10.1 <A HREF = "#10_1">Coming attractions</A><BR>
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10.2 <A HREF = "#10_2">Past versions</A> <BR>
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<HR>
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<H4><A NAME = "10_1"></A>10.1 Coming attractions
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</H4>
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<P>The current version of LAMMPS incorporates nearly all the features
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from previous parallel MD codes I developed. These include earlier
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versions of LAMMPS itself, Warp and ParaDyn for metals, and GranFlow
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for granular materials.
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</P>
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<P>These are new features I'd like to eventually add to LAMMPS. Some are
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being worked on; some haven't been implemented because of lack of time
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or interest; others are just a lot of work!
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</P>
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<UL><LI>Monte Carlo bond-swapping for polymers (was in Fortran LAMMPS)
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<LI>torsional shear boundary conditions and temperature calculation
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<LI>bond creation potentials
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<LI>point dipole force fields
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<LI>3-body force fields for materials like Si or silica
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<LI>modified EAM (MEAM) potentials for metals
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<LI>REAXX force field from Bill Goddard's group
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<LI>pressure and energy tail corrections for pairwise interactions
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<LI>Parinello-Rahman non-rectilinear simulation box
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</UL>
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<HR>
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<H4><A NAME = "10_2"></A>10.2 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). 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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</P>
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<P>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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</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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</HTML>
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