forked from lijiext/lammps
175 lines
5.5 KiB
HTML
175 lines
5.5 KiB
HTML
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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 3.2//EN">
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<HTML>
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<HEAD>
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<META NAME="Generator" CONTENT="Cosmo Create 1.0.3">
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</HEAD>
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<BODY>
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<H2>
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LAMMPS</H2>
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<P>
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LAMMPS = Large-scale Atomic/Molecular Massively Parallel Simulator</P>
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<P>
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This is the documentation for the LAMMPS 2001 version, written in F90,
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which has been superceded by more current versions. See the <A
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HREF="http://www.cs.sandia.gov/~sjplimp/lammps.html">LAMMPS WWW
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Site</A> for more information.
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<P>
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LAMMPS is a classical molecular dynamics code designed for simulating
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molecular and atomic systems on parallel computers using
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spatial-decomposition techniques. It runs on any parallel platform that
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supports F90 and the MPI message-passing library or on single-processor
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workstations.</P>
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<P>
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LAMMPS 2001 is copyrighted code that is distributed freely as
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open-source software under the GNU Public License (GPL). See the
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LICENSE file or <A HREF="http://www.gnu.org">www.gnu.org</A> for more
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details. Basically the GPL allows you as a user to use, modify, or
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distribute LAMMPS however you wish, so long as any software you
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distribute remains under the GPL.
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<P>
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Features of LAMMPS 2001 include:</P>
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<UL>
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<LI>
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short-range pairwise Lennard-Jones and Coulombic interactions
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<LI>
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long-range Coulombic interactions via Ewald or PPPM (particle-mesh
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Ewald)
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<LI>
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short-range harmonic bond potentials (bond, angle, torsion, improper)
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<LI>
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short-range class II (cross-term) molecular potentials
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<LI>
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NVE, NVT, NPT dynamics
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<LI>
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constraints on atoms or groups of atoms
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<LI>
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rRESPA long-timescale integrator
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<LI>
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energy minimizer (Hessian-free truncated Newton method)
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</UL>
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<P>
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For users of LAMMPS 99, this version is written in F90 to take
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advantage of dynamic memory allocation. This means the user does not
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have to fiddle with parameter settings and re-compile the code so
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often for different problems. This enhancment means there are new
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rules for the ordering of commands in a LAMMPS input script, as well
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as a few new commands to guide the memory allocator. Users should read
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the beginning sections of the <A
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HREF="input_commands.html">input_commands</A> file for an
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explanation.</P>
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<P>
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More details about the code can be found <A
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HREF="#_cch3_930958294">here</A>, in the HTML- or text-based
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documentation. The LAMMPS Web page is at <A
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HREF="http://www.cs.sandia.gov/~sjplimp/lammps.html">www.cs.sandia.gov/~sjplimp/lammps.html</A>
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, which includes benchmark timings and a list of papers written using
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LAMMPS results. They illustrate the kinds of scientific problems that
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can be modeled with LAMMPS. These two papers describe the parallel
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algorithms used in the code. Please cite these if you incorporate
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LAMMPS results in your work. And if you send me citations for your
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papers, I'll be pleased to add them to the LAMMPS WWW page.
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</P>
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<P>
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S. J. Plimpton, R. Pollock, M. Stevens, "Particle-Mesh Ewald and
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rRESPA for Parallel Molecular Dynamics Simulations", in Proc of
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the Eighth SIAM Conference on Parallel Processing for Scientific
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Computing, Minneapolis, MN, March 1997.</P>
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<P>
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S. J. Plimpton, "Fast Parallel Algorithms for Short-Range Molecular Dynamics", J Comp Phys, 117, 1-19 (1995).</P>
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<P>
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LAMMPS was originally developed as part of a 5-way CRADA collaboration
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between 3 industrial partners (Cray Research, Bristol-Myers Squibb, and
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Dupont) and 2 DoE laboratories (Sandia National Laboratories and
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Lawrence Livermore National Laboratories).</P>
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<P>
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The primary author of LAMMPS is Steve Plimpton, but others have written
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or worked on significant portions of the code:</P>
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<UL>
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<LI>
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Roy Pollock (LLNL): Ewald, PPPM solvers
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<LI>
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Mark Stevens (Sandia): rRESPA, NPT integrators
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<LI>
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Eric Simon (Cray Research): class II force fields
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<LI>
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Todd Plantenga (Sandia): energy minimizer
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<LI>
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Steve Lustig (Dupont): msi2lmp tool
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<LI>
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Mike Peachey (Cray Research): msi2lmp tool
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</UL>
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<P>
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Other CRADA partners involved in the design and testing of LAMMPS are </P>
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<UL>
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<LI>
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John Carpenter (Cray Research)
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<LI>
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Terry Stouch (Bristol-Myers Squibb)
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<LI>
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Jim Belak (LLNL)
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</UL>
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<P>
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If you have questions about LAMMPS, please contact me:
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</P>
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<DL>
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<DT>
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Steve Plimpton
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<DD>
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sjplimp@sandia.gov
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<DD>
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www.cs.sandia.gov/~sjplimp
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<DD>
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Sandia National Labs
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<DD>
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Albuquerque, NM 87185
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</DL>
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<HR>
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<H3>
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<A NAME="_cch3_930958294">More Information about LAMMPS</A></H3>
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<DIR>
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<LI>
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<A HREF="basics.html">Basics</A>
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<DIR>
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<LI>
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how to make, run, and test LAMMPS with the example problems
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</DIR>
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<LI>
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<A HREF="input_commands.html">Input Commands</A>
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<DIR>
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<LI>
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a complete listing of input commands used by LAMMPS
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</DIR>
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<LI>
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<A HREF="data_format.html">Data Format</A>
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<DIR>
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<LI>
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the data file format used by LAMMPS
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</DIR>
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<LI>
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<A HREF="force_fields.html">Force Fields</A>
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<DIR>
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<LI>
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the equations LAMMPS uses to compute force-fields
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</DIR>
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<LI>
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<A HREF="units.html">Units</A>
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<DIR>
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<LI>
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the input/output and internal units for LAMMPS variables
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</DIR>
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<LI>
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<A HREF="history.html">History</A>
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<DIR>
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<LI>
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a brief timeline of features added to LAMMPS
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</DIR>
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<LI>
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<A HREF="deficiencies.html">Deficiencies</A>
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<DIR>
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<LI>
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features LAMMPS does not (yet) have
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</DIR>
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</DIR>
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</BODY>
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</HTML>
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