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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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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying & extending LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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<li class="toctree-l1 current"><a class="current reference internal" href="">13. Future and history</a><ul>
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<li class="toctree-l2"><a class="reference internal" href="#coming-attractions">13.1. Coming attractions</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#past-versions">13.2. Past versions</a></li>
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</ul>
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<HR>
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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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<a href="http://lammps.sandia.gov">Website</a>
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<div class="section" id="future-and-history">
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<h1>13. Future and history<a class="headerlink" href="#future-and-history" title="Permalink to this headline">¶</a></h1>
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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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dynamics codes our group has distributed.</p>
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<div class="line-block">
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<div class="line">13.1 <a class="reference internal" href="#hist-1"><span>Coming attractions</span></a></div>
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<div class="line">13.2 <a class="reference internal" href="#hist-2"><span>Past versions</span></a></div>
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<div class="line"><br /></div>
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</div>
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<div class="section" id="coming-attractions">
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<span id="hist-1"></span><h2>13.1. Coming attractions<a class="headerlink" href="#coming-attractions" title="Permalink to this headline">¶</a></h2>
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<p>The <a class="reference external" 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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would be a future user of that feature.</p>
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<p>You can also send <a class="reference external" href="http://lammps.sandia.gov/authors.html">email to the developers</a> if you want to add
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your wish to the list.</p>
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<hr class="docutils" />
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</div>
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<div class="section" id="past-versions">
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<span id="hist-2"></span><h2>13.2. Past versions<a class="headerlink" href="#past-versions" title="Permalink to this headline">¶</a></h2>
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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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was led by Steve Plimpton at Sandia.</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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LAMMPS 2001.</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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GranFlow (see below).</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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and the associated charge-equilibration routines needed for ReaxFF.</p>
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<p>The <a class="reference external" 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
|
||||
</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>
|
||||
</HTML>
|
||||
C++ open-source version of LAMMPS over the last several years.</p>
|
||||
<p>These older codes are available for download from the <a class="reference external" 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 class="simple">
|
||||
<li>F90 + MPI</li>
|
||||
<li>dynamic memory</li>
|
||||
<li>spatial-decomposition parallelism</li>
|
||||
<li>NVE, NVT, NPT, NPH, rRESPA integrators</li>
|
||||
<li>LJ and Coulombic pairwise force fields</li>
|
||||
<li>all-atom, united-atom, bead-spring polymer force fields</li>
|
||||
<li>CHARMM-compatible force fields</li>
|
||||
<li>class 2 force fields</li>
|
||||
<li>3d/2d Ewald & PPPM</li>
|
||||
<li>various force and temperature constraints</li>
|
||||
<li>SHAKE</li>
|
||||
<li>Hessian-free truncated-Newton minimizer</li>
|
||||
<li>user-defined diagnostics</li>
|
||||
</ul>
|
||||
<p>LAMMPS 99</p>
|
||||
<ul class="simple">
|
||||
<li>F77 + MPI</li>
|
||||
<li>static memory allocation</li>
|
||||
<li>spatial-decomposition parallelism</li>
|
||||
<li>most of the LAMMPS 2001 features with a few exceptions</li>
|
||||
<li>no 2d Ewald & PPPM</li>
|
||||
<li>molecular force fields are missing a few CHARMM terms</li>
|
||||
<li>no SHAKE</li>
|
||||
</ul>
|
||||
<p>Warp</p>
|
||||
<ul class="simple">
|
||||
<li>F90 + MPI</li>
|
||||
<li>spatial-decomposition parallelism</li>
|
||||
<li>embedded atom method (EAM) metal potentials + LJ</li>
|
||||
<li>lattice and grain-boundary atom creation</li>
|
||||
<li>NVE, NVT integrators</li>
|
||||
<li>boundary conditions for applying shear stresses</li>
|
||||
<li>temperature controls for actively sheared systems</li>
|
||||
<li>per-atom energy and centro-symmetry computation and output</li>
|
||||
</ul>
|
||||
<p>ParaDyn</p>
|
||||
<ul class="simple">
|
||||
<li>F77 + MPI</li>
|
||||
<li>atom- and force-decomposition parallelism</li>
|
||||
<li>embedded atom method (EAM) metal potentials</li>
|
||||
<li>lattice atom creation</li>
|
||||
<li>NVE, NVT, NPT integrators</li>
|
||||
<li>all serial DYNAMO features for controls and constraints</li>
|
||||
</ul>
|
||||
<p>GranFlow</p>
|
||||
<ul class="simple">
|
||||
<li>F90 + MPI</li>
|
||||
<li>spatial-decomposition parallelism</li>
|
||||
<li>frictional granular potentials</li>
|
||||
<li>NVE integrator</li>
|
||||
<li>boundary conditions for granular flow and packing and walls</li>
|
||||
<li>particle insertion</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
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|
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