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<title>LAMMPS-ICMS Windows Installer Repository</title>
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<h1>LAMMPS-ICMS Windows Installer Repository</h1>
<p align="justify">
This repository is hosting pre-compiled Windows installers of the
<a href="http://lammps.sandia.gov/" target="_blank">LAMMPS</a>
molecular dynamics simulation software package.
The binaries are built using up-to-date snapshots of the
<a href="http://goo.gl/oKYI" target="_blank">LAMMPS-ICMS</a>
<a href="http://git.icms.temple.edu/git/" target="_blank">git repository</a> hosted at the <a href="http://www.temple.edu/cst/icms/" target="_blank">
Institute for Computational Molecular Science</a> at Temple University.
The LAMMPS binaries contain <b>all</b> optional packages included in
the source distribution <b>except</b>: GPU, KIM, and
USER-CUDA since those depend on tools that do not support
cross-compilation from Linux and/or where the license is
incompatible with including them in a binary distribution
like this one. In addition the Fortran variant of ReaxFF support
has been omitted, since it was superseded by the C/C++ version
in the USER-REAXC package. The USER-REAXC code has been proven
to produce results consistent with the Fortran version and be
faster and more flexible.
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There are currently four kinds of Windows installer packages offered:
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<dl>
<dt><b><a href="windows/32bit/">32-bit, no MPI</a></b></dt>
<dd>Serial LAMMPS executable compiled multi-threading support via OpenMP.
The name of the executable is: <strong><code>lmp_serial</code></strong>.</dd>
<dt><b><a href="windows/32bit-mpi/">32-bit, MPICH2</a></b></dt>
<dd>MPI parallel LAMMPS executable compiled multi-threading support via OpenMP.
The executable is linked against the windows version of
<a href="http://www.mpich.org/" target="_blank">MPICH2 from Argonne lab</a>.
You have to download and install
<a href="http://www.mpich.org/static/tarballs/1.4.1p1/mpich2-1.4.1p1-win-ia32.msi">
mpich2-1.4.1p1-win-ia32.msi</a> or any compatible version.
The name of the executable is: <strong><code>lmp_mpi</code></strong>.</dd>
<dt><b><a href="windows/64bit/">64-bit, no MPI</a></b></dt>
<dd>Non-MPI LAMMPS executable compiled multi-threading support via OpenMP.
The name of the executable is: <strong><code>lmp_serial</code></strong>.</dd>
<dt><b><a href="windows/64bit-mpi/">64-bit, MPICH2</a></b></dt>
<dd>MPI parallel LAMMPS executable compiled multi-threading support via OpenMP.
The executable is linked against the windows version of
<a href="http://www.mpich.org/" target="_blank">MPICH2 from Argonne lab</a>.
You have to download and install
<a href="http://www.mpich.org/static/tarballs/1.4.1p1/mpich2-1.4.1p1-win-x86-64.msi">
mpich2-1.4.1p1-win-x86-64.msi</a> or any compatible version.
The name of the executable is: <strong><code>lmp_mpi</code></strong>.</dd>
</dl>
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<h2>Running LAMMPS on Windows</h2>
<h3>Serial Execution</h3>
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<a imageanchor="1" href="lammps-icms-on-win7.png" style=""><img src="lammps-icms-on-win7.png" border="0" style="" width="400" height="300"></a>
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<p align="justify">
LAMMPS is a text mode program, so you have to click on the
<i>Command Prompt</i> entry in the windows start menu, or simply
execute the command <strong><code>cmd</code></strong> from <i>Start -&gt; Run</i>.
Inside the terminal window, you change to the directory with your input
script and then run either <strong><code>lmp_serial</code></strong> or
<strong><code>lmp_mpi</code></strong>. On windows you <strong>have</strong>
to use the <code>-in</code> flag to tell LAMMPS which input file to read.
For more details and additional command line flags, please check out the
<a href="http://lammps.sandia.gov/doc/Section_start.html#start_6" target="_blank">
LAMMPS Manual</a>.
</p>
<h3>Multi-threaded Parallel Execution</h3>
<p align="justify">
All LAMMPS binaries from this repository support multi-threading via OpenMP,
however by default only one thread is enabled. To enable more threads, e.g. four,
you need to either set it at the command line prompt via
<strong><code>set OMP_NUM_THREADS=4</code></strong> or use the
<a href="http://lammps.sandia.gov/doc/package.html" target="_blank">package</a>
command in your input script.</p>
<p align="justify">
After enabling the use of multiple threads, you <b>also</b> have to select
styles in LAMMPS, that are multi-thread enabled. Those are usually identified
by the <i>/omp</i> suffix. Those can be selected explicitly and selectively,
or with the
<a href="http://lammps.sandia.gov/doc/package.html" target="_blank">suffix</a>
command or - most conveniently - via using the <strong><code>-sf omp</code></strong>
command line flag to the LAMMPS executable.
</p>
<h3>Message Passing (MPI) Parallel Execution</h3>
<p align="justify">
Only the MPI-enabled binaries from the repository support parallel execution
via MPI (which can be combined with OpenMPI multi-threading). For that you also
need to install <a href="http://www.mpich.org/" target="_blank">MPICH2 from Argonne lab</a>.
The installer does not contain it and does not check for it.
</p>
<p align="justify">
MPI parallel executables have to be launched with
<strong><code>mpiexec -np # lmp_mpi ...</code></strong>
with "#" being then number of parallel processes to start. You may be asked by a process
called <i>smpd.exe</i> for a password, which usually can be any word, unless you are
trying to run across multiple separate Windows machines. For more details, please refer
to the <a href="http://www.mpich.org/documentation/guides/" target="_blank">
MPICH2 Documentation</a>.
</p>
<hr>
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<p align="justify">
Looking for pre-compiled Linux binaries?
They are just a <a href="index.html">mouse click away</a>.
</p>
</div>
<hr>
<address><a href="http://goo.gl/1wk0" target="_blank">Axel Kohlmeyer</a></address>
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