Homec4science
Diffusion lammps (lammm-master) Browse

lammps/tools/rpm/index.html
69aacfb4515clammm-master

Last Change
Raw File

index.html
View Options

<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<title>LAMMPS-ICMS RPM Repository</title>
<link rel="shortcut icon" href="ICMS_icon.png" type="image/png">
<script type="text/javascript">
var _gaq = _gaq || [];
_gaq.push(['_setAccount', 'UA-12573382-3']);
_gaq.push(['_trackPageview']);
(function() {
var ga = document.createElement('script'); ga.type = 'text/javascript'; ga.async = true;
ga.src = ('https:' == document.location.protocol ? 'https://ssl' : 'http://www') + '.google-analytics.com/ga.js';
var s = document.getElementsByTagName('script')[0]; s.parentNode.insertBefore(ga, s);
})();
</script>
</head>
<body style="font-family: Helvetica,Arial,Verdana, sans-serif; margin-bottom: 2%; margin-top: 2%; margin-left: 5%; margin-right: 5%;">
<div style="display: inline; margin-left: 10px; margin-bottom: 5px; border: 5px; border-style: groove; float: right;">
<img src="lammpsrpmlogo.png" border="0" style="" width="250" height="150">
</div>
<h1>LAMMPS-ICMS RPM Repository</h1>
<p align="justify">
This repository is hosting pre-compiled RPM packages of the
<a href="http://lammps.sandia.gov/" target="_blank">LAMMPS</a>
molecular dynamics simulation software package.
The binaries are built using the
<a href="http://goo.gl/oKYI" target="_blank">LAMMPS-ICMS</a>
branch <a href="http://git.icms.temple.edu/git/" target="_blank">git repository</a>.
The packages are configured to depend only on packages that are
part of the respective distributions, so dependencies should be
resolved automatically when using yum to install the packages.
The LAMMPS binaries contain <b>all</b> optional packages included in
the source distribution <b>except</b>: GPU, KIM, KOKKOS, REAX, USER-CUDA,
USER-INTEL, and USER-QUIP since those depend on libraries that do not
exist as
regular RPM packages 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 (REAX package) has been omitted,
since this has long been superseded by the C/C++ implementation in
the USER-REAXC package.
The USER-REAXC code has been proven to produce results consistent
with the Fortran version and to be faster and more flexible.
In addition, the serial and python packages do <b>not</b> include
the MPIIO and USER-LB packages, since those depend on MPI-IO functions
which are not available with the serial MPI stub library in LAMMPS.
</p>
<div style="clear:both;"></div>
<hr>
<div style="background-color: #e8e8f0; padding: 10px;">
Looking for pre-compiled Windows binaries?
They are just a <a href="windows.html">mouse click away</a>.<br>
</div>
<hr width="100%">
<p align="justify">
The LAMMPS distribution is split into multiple sub-packages and you
only need to install the ones that you need. Available sub-packages
are:
</p>
<div style="display: inline; margin-left: 10px; border: 5px; border-style: groove; float: right;">
<a imageanchor="1" href="package-kit-centos.jpg" style=""><img src="package-kit-centos.jpg" border="0" style="" width="250" height="252"></a>
</div>
<div style="background-color: #e8e8f0; padding: 1px; padding-left: 10px; padding-right: 10px;">
<dl>
<dt><b>lammps</b></dt>
<dd>Non-MPI LAMMPS executable compiled multi-threading support via OpenMP.
The name of the executable is: <strong><code>lmp_g++</code></strong>.</dd>
<dt><b>lammps-openmpi</b></dt>
<dd>LAMMPS executable compiled with OpenMPI and multi-threading via OpenMP.
The name of the executable is: <strong><code>lmp_g++</code></strong>.
Switching between the serial and parallel executable is done via
loading the openmpi environment module using the
<strong><code>module load</code></strong> and
<strong><code>module unload</code></strong> commands</dd>
<dt><b>lammps-mpich</b> or <b>lammps-mpich2</b></dt>
<dd>LAMMPS executable compiled with MPICH3 or MPICH2 and multi-threading via OpenMP.
The name of the executable is: <strong><code>lmp_g++</code></strong>.
Switching between the serial and parallel executable is done via
loading the MPICH or MPICH2 environment module using the
<strong><code>module load</code></strong> and
<strong><code>module unload</code></strong> commands</dd>
<dt><b>lammps-python</b></dt>
<dd>Non-MPI LAMMPS shared library and Python wrapper compiled with OpenMP multi-threading.
Use in your python scripts as <strong><code>lammps</code></strong> module.</dd>
<dt><b>lammps-common</b></dt>
<dd>Contains a few bundled tools (<strong><code>restart2data</code></strong>,
<strong><code>binary2txt</code></strong>,
<strong><code>msi2lmp</code></strong>, and
<strong><code>chain.x</code></strong>), and
bundled potential files in
<strong><code>/usr/share/lammps/potentials</code></strong> as well as support
files for <code>msi2lmp</code> in
<strong><code>/usr/share/lammps/frc_files</code></strong>. It also
sets up environment variables, so that those files can be automatically be
found, if referenced without a path, without having to copy them somewhere.<br>
<em><u>This package is required if one or more of the four previous packages are
installed</u></em>.</dd>
<dt><b>lammps-doc</b></dt>
<dd>Contains the LAMMPS manual and additional documentation in PDF format.
It also contains the benchmark and example inputs in
<strong><code>/usr/share/lammps/bench</code></strong>
<strong><code>/usr/share/lammps/examples</code></strong>, respectively.</dd>
</dl>
</div>
<hr width="100%">
<div style="background-color: #e8e8f0; padding: 10px;">
&nbsp;<b>&gt;</b>&nbsp; Proceed to the <b><a href="install.html">Installation and Configuration Instructions</a>.</b><br>
</div>
<hr width="100%">
<h2>Available Repositories</h2>
<p align="justify">
Binary RPMs are currently provided for up-to-date versions of
<a href="http://www.redhat.com/rhel/" target="_blank">Red Hat Enterprise Linux</a>
or <a href="http://www.centos.org/" target="_blank">CentOS</a>
(version 6.6 or 7.0 at the time of this writing),
<a href="http://fedoraproject.org" target="_blank">Fedora</a>
(versions 18, 19, 20 and 21 at the time of this writing)
and <a href="http://www.opensuse.org/" target="_blank">OpenSuSE</a>
(versions 12.3, 13.1, and 13.2 as of this writing) for 32-bit (i386/i586) and
64-bit (x86_64) Intel/AMD x86 CPU versions. Binaries for
additional distributions and versions may be added based on demand
and available resources. The packages are provided <b>without
warranty and support</b>. If you notice any problems or would like
to see binaries for other distributions or versions or platforms
made available, you can contact
<a href="http://goo.gl/1wk0" target="_blank">Axel Kohlmeyer</a>
and we can try to find a solution.
</p>
<ul>
<li>Browse the CentOS / RedHat Enterprise Linux <a href="centos">repository</a></li>
<li>Browse the Fedora Linux <a href="fedora">repository</a></li>
<li>Browse the openSuSE Linux <a href="suse">repository</a></li>
</ul>
<div style="clear:both;"></div>
<hr width="100%">
<h2>Other RPM-based Distributions</h2>
<p align="justify">
There is a huge number of Linux distributions on a large variety
of hardware around and it is impossible to provide binaries for
all of them, even if they do use the RPM package format. For those
distributions, you can download a source RPM from below and try a
custom RPM build after installing the necessary packages required
for building the binary RPM via the command:</p>
<div style="background-color: #e8e8f0; padding: 10px;">
<code>rpmbuild --rebuild &lt;name of the source rpm file&gt;</code>.<br>
</div>
</p>
<p align="justify">
If your distribution is not simply a different version of the ones
listed above, chances are, that some additional tweaks to the
lammps.spec file are required. You can contact
<a href="http://goo.gl/1wk0" target="_blank">Axel Kohlmeyer</a> to
see, if there is a (simple) solution. But very likely you will be
better off following the
<a href="http://lammps.sandia.gov/doc/Section_start.html" target="_blank">
generic compilation instructions</a> in the LAMMPS manual.
</p>
<ul>
<li>Browse Source RPM <a href="source">repository</a></li>
</ul>
<hr width="100%">
<h2>Non-RPM-based Distributions</h2>
<p align="justify">
For Ubuntu and similar distributions based on the Debian packaging system,
you can use the LAMMPS daily build repository set up by Anton Gladky.
Instructions for accessing it are on the
<a href="http://lammps.sandia.gov/download.html#ubuntu">LAMMPS Download page</a>.
</p>
<p align="justify">
For Gentoo Linux LAMMPS has been integrated by Nicolas Bock and Christoph Junghans
into the portage system and LAMMPS can be configured and installed using the emerge
command. Basic instructions are on the
<a href="http://lammps.sandia.gov/download.html#gentoo">LAMMPS Download page</a>.
</p>
<hr>
<address><a href="http://goo.gl/1wk0" target="_blank">Axel Kohlmeyer</a></address>
<!-- Created: Fri Jun 14 08:59:35 CEST 2013 -->
<!-- hhmts start -->
Last modified: Mon Jan 12 17:14:10 EST 2015
<!-- hhmts end -->
</body>
</html>
c4science · Help