lammps/doc/2001fbfd916c6998lammps-icms
lammps/doc/2001
fbfd916c6998lammps-icms
2001
2001
README.html
README.html
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<H2>
LAMMPS</H2>
<P>
LAMMPS = Large-scale Atomic/Molecular Massively Parallel Simulator</P>
<P>
This is the documentation for the LAMMPS 2001 version, written in F90,
which has been superceded by more current versions. See the <A
HREF="http://www.cs.sandia.gov/~sjplimp/lammps.html">LAMMPS WWW
Site</A> for more information.
<P>
LAMMPS is a classical molecular dynamics code designed for simulating
molecular and atomic systems on parallel computers using
spatial-decomposition techniques. It runs on any parallel platform that
supports F90 and the MPI message-passing library or on single-processor
workstations.</P>
<P>
LAMMPS 2001 is copyrighted code that is distributed freely as
open-source software under the GNU Public License (GPL). See the
LICENSE file or <A HREF="http://www.gnu.org">www.gnu.org</A> for more
details. Basically the GPL allows you as a user to use, modify, or
distribute LAMMPS however you wish, so long as any software you
distribute remains under the GPL.
<P>
Features of LAMMPS 2001 include:</P>
<UL>
<LI>
short-range pairwise Lennard-Jones and Coulombic interactions
<LI>
long-range Coulombic interactions via Ewald or PPPM (particle-mesh
Ewald)
<LI>
short-range harmonic bond potentials (bond, angle, torsion, improper)
<LI>
short-range class II (cross-term) molecular potentials
<LI>
NVE, NVT, NPT dynamics
<LI>
constraints on atoms or groups of atoms
<LI>
rRESPA long-timescale integrator
<LI>
energy minimizer (Hessian-free truncated Newton method)
</UL>
<P>
For users of LAMMPS 99, this version is written in F90 to take
advantage of dynamic memory allocation. This means the user does not
have to fiddle with parameter settings and re-compile the code so
often for different problems. This enhancment means there are new
rules for the ordering of commands in a LAMMPS input script, as well
as a few new commands to guide the memory allocator. Users should read
the beginning sections of the <A
HREF="input_commands.html">input_commands</A> file for an
explanation.</P>
<P>
More details about the code can be found <A
HREF="#_cch3_930958294">here</A>, in the HTML- or text-based
documentation. The LAMMPS Web page is at <A
HREF="http://www.cs.sandia.gov/~sjplimp/lammps.html">www.cs.sandia.gov/~sjplimp/lammps.html</A>
, which includes benchmark timings and a list of papers written using
LAMMPS results. They illustrate the kinds of scientific problems that
can be modeled with LAMMPS. These two papers describe the parallel
algorithms used in the code. Please cite these if you incorporate
LAMMPS results in your work. And if you send me citations for your
papers, I'll be pleased to add them to the LAMMPS WWW page.
</P>
<P>
S. J. Plimpton, R. Pollock, M. Stevens, "Particle-Mesh Ewald and
rRESPA for Parallel Molecular Dynamics Simulations", in Proc of
the Eighth SIAM Conference on Parallel Processing for Scientific
Computing, Minneapolis, MN, March 1997.</P>
<P>
S. J. Plimpton, "Fast Parallel Algorithms for Short-Range Molecular Dynamics", J Comp Phys, 117, 1-19 (1995).</P>
<P>
LAMMPS was originally developed as part of a 5-way CRADA collaboration
between 3 industrial partners (Cray Research, Bristol-Myers Squibb, and
Dupont) and 2 DoE laboratories (Sandia National Laboratories and
Lawrence Livermore National Laboratories).</P>
<P>
The primary author of LAMMPS is Steve Plimpton, but others have written
or worked on significant portions of the code:</P>
<UL>
<LI>
Roy Pollock (LLNL): Ewald, PPPM solvers
<LI>
Mark Stevens (Sandia): rRESPA, NPT integrators
<LI>
Eric Simon (Cray Research): class II force fields
<LI>
Todd Plantenga (Sandia): energy minimizer
<LI>
Steve Lustig (Dupont): msi2lmp tool
<LI>
Mike Peachey (Cray Research): msi2lmp tool
</UL>
<P>
Other CRADA partners involved in the design and testing of LAMMPS are </P>
<UL>
<LI>
John Carpenter (Cray Research)
<LI>
Terry Stouch (Bristol-Myers Squibb)
<LI>
Jim Belak (LLNL)
</UL>
<P>
If you have questions about LAMMPS, please contact me:
</P>
<DL>
<DT>
Steve Plimpton
<DD>
sjplimp@sandia.gov
<DD>
www.cs.sandia.gov/~sjplimp
<DD>
Sandia National Labs
<DD>
Albuquerque, NM 87185
</DL>
<HR>
<H3>
<A NAME="_cch3_930958294">More Information about LAMMPS</A></H3>
<DIR>
<LI>
<A HREF="basics.html">Basics</A>
<DIR>
<LI>
how to make, run, and test LAMMPS with the example problems
</DIR>
<LI>
<A HREF="input_commands.html">Input Commands</A>
<DIR>
<LI>
a complete listing of input commands used by LAMMPS
</DIR>
<LI>
<A HREF="data_format.html">Data Format</A>
<DIR>
<LI>
the data file format used by LAMMPS
</DIR>
<LI>
<A HREF="force_fields.html">Force Fields</A>
<DIR>
<LI>
the equations LAMMPS uses to compute force-fields
</DIR>
<LI>
<A HREF="units.html">Units</A>
<DIR>
<LI>
the input/output and internal units for LAMMPS variables
</DIR>
<LI>
<A HREF="history.html">History</A>
<DIR>
<LI>
a brief timeline of features added to LAMMPS
</DIR>
<LI>
<A HREF="deficiencies.html">Deficiencies</A>
<DIR>
<LI>
features LAMMPS does not (yet) have
</DIR>
</DIR>
</BODY>
</HTML>
<HTML>
<HEAD>
<META NAME="Generator" CONTENT="Cosmo Create 1.0.3">
</HEAD>
<BODY>
<H2>
LAMMPS</H2>
<P>
LAMMPS = Large-scale Atomic/Molecular Massively Parallel Simulator</P>
<P>
This is the documentation for the LAMMPS 2001 version, written in F90,
which has been superceded by more current versions. See the <A
HREF="http://www.cs.sandia.gov/~sjplimp/lammps.html">LAMMPS WWW
Site</A> for more information.
<P>
LAMMPS is a classical molecular dynamics code designed for simulating
molecular and atomic systems on parallel computers using
spatial-decomposition techniques. It runs on any parallel platform that
supports F90 and the MPI message-passing library or on single-processor
workstations.</P>
<P>
LAMMPS 2001 is copyrighted code that is distributed freely as
open-source software under the GNU Public License (GPL). See the
LICENSE file or <A HREF="http://www.gnu.org">www.gnu.org</A> for more
details. Basically the GPL allows you as a user to use, modify, or
distribute LAMMPS however you wish, so long as any software you
distribute remains under the GPL.
<P>
Features of LAMMPS 2001 include:</P>
<UL>
<LI>
short-range pairwise Lennard-Jones and Coulombic interactions
<LI>
long-range Coulombic interactions via Ewald or PPPM (particle-mesh
Ewald)
<LI>
short-range harmonic bond potentials (bond, angle, torsion, improper)
<LI>
short-range class II (cross-term) molecular potentials
<LI>
NVE, NVT, NPT dynamics
<LI>
constraints on atoms or groups of atoms
<LI>
rRESPA long-timescale integrator
<LI>
energy minimizer (Hessian-free truncated Newton method)
</UL>
<P>
For users of LAMMPS 99, this version is written in F90 to take
advantage of dynamic memory allocation. This means the user does not
have to fiddle with parameter settings and re-compile the code so
often for different problems. This enhancment means there are new
rules for the ordering of commands in a LAMMPS input script, as well
as a few new commands to guide the memory allocator. Users should read
the beginning sections of the <A
HREF="input_commands.html">input_commands</A> file for an
explanation.</P>
<P>
More details about the code can be found <A
HREF="#_cch3_930958294">here</A>, in the HTML- or text-based
documentation. The LAMMPS Web page is at <A
HREF="http://www.cs.sandia.gov/~sjplimp/lammps.html">www.cs.sandia.gov/~sjplimp/lammps.html</A>
, which includes benchmark timings and a list of papers written using
LAMMPS results. They illustrate the kinds of scientific problems that
can be modeled with LAMMPS. These two papers describe the parallel
algorithms used in the code. Please cite these if you incorporate
LAMMPS results in your work. And if you send me citations for your
papers, I'll be pleased to add them to the LAMMPS WWW page.
</P>
<P>
S. J. Plimpton, R. Pollock, M. Stevens, "Particle-Mesh Ewald and
rRESPA for Parallel Molecular Dynamics Simulations", in Proc of
the Eighth SIAM Conference on Parallel Processing for Scientific
Computing, Minneapolis, MN, March 1997.</P>
<P>
S. J. Plimpton, "Fast Parallel Algorithms for Short-Range Molecular Dynamics", J Comp Phys, 117, 1-19 (1995).</P>
<P>
LAMMPS was originally developed as part of a 5-way CRADA collaboration
between 3 industrial partners (Cray Research, Bristol-Myers Squibb, and
Dupont) and 2 DoE laboratories (Sandia National Laboratories and
Lawrence Livermore National Laboratories).</P>
<P>
The primary author of LAMMPS is Steve Plimpton, but others have written
or worked on significant portions of the code:</P>
<UL>
<LI>
Roy Pollock (LLNL): Ewald, PPPM solvers
<LI>
Mark Stevens (Sandia): rRESPA, NPT integrators
<LI>
Eric Simon (Cray Research): class II force fields
<LI>
Todd Plantenga (Sandia): energy minimizer
<LI>
Steve Lustig (Dupont): msi2lmp tool
<LI>
Mike Peachey (Cray Research): msi2lmp tool
</UL>
<P>
Other CRADA partners involved in the design and testing of LAMMPS are </P>
<UL>
<LI>
John Carpenter (Cray Research)
<LI>
Terry Stouch (Bristol-Myers Squibb)
<LI>
Jim Belak (LLNL)
</UL>
<P>
If you have questions about LAMMPS, please contact me:
</P>
<DL>
<DT>
Steve Plimpton
<DD>
sjplimp@sandia.gov
<DD>
www.cs.sandia.gov/~sjplimp
<DD>
Sandia National Labs
<DD>
Albuquerque, NM 87185
</DL>
<HR>
<H3>
<A NAME="_cch3_930958294">More Information about LAMMPS</A></H3>
<DIR>
<LI>
<A HREF="basics.html">Basics</A>
<DIR>
<LI>
how to make, run, and test LAMMPS with the example problems
</DIR>
<LI>
<A HREF="input_commands.html">Input Commands</A>
<DIR>
<LI>
a complete listing of input commands used by LAMMPS
</DIR>
<LI>
<A HREF="data_format.html">Data Format</A>
<DIR>
<LI>
the data file format used by LAMMPS
</DIR>
<LI>
<A HREF="force_fields.html">Force Fields</A>
<DIR>
<LI>
the equations LAMMPS uses to compute force-fields
</DIR>
<LI>
<A HREF="units.html">Units</A>
<DIR>
<LI>
the input/output and internal units for LAMMPS variables
</DIR>
<LI>
<A HREF="history.html">History</A>
<DIR>
<LI>
a brief timeline of features added to LAMMPS
</DIR>
<LI>
<A HREF="deficiencies.html">Deficiencies</A>
<DIR>
<LI>
features LAMMPS does not (yet) have
</DIR>
</DIR>
</BODY>
</HTML>
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