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@ -79,7 +79,7 @@
<li class="toctree-l2"><a class="reference internal" href="#what-s-in-the-lammps-distribution">2.1. What&#8217;s in the LAMMPS distribution</a></li>
<li class="toctree-l2"><a class="reference internal" href="#making-lammps">2.2. Making LAMMPS</a></li>
<li class="toctree-l2"><a class="reference internal" href="#making-lammps-with-optional-packages">2.3. Making LAMMPS with optional packages</a></li>
<li class="toctree-l2"><a class="reference internal" href="#building-lammps-via-the-make-py-script">2.4. Building LAMMPS via the Make.py script</a></li>
<li class="toctree-l2"><a class="reference internal" href="#building-lammps-via-the-make-py-tool">2.4. Building LAMMPS via the Make.py tool</a></li>
<li class="toctree-l2"><a class="reference internal" href="#building-lammps-as-a-library">2.5. Building LAMMPS as a library</a><ul>
<li class="toctree-l3"><a class="reference internal" href="#static-library">2.5.1. <strong>Static library:</strong></a></li>
<li class="toctree-l3"><a class="reference internal" href="#shared-library">2.5.2. <strong>Shared library:</strong></a></li>
@ -699,9 +699,6 @@ excluded, you can build it yourself.</p>
<p>One way to do this is install and use cygwin to build LAMMPS with a
standard unix style make program, just as you would on a Linux box;
see src/MAKE/MACHINES/Makefile.cygwin.</p>
<p>The other way to do this is using Visual Studio and project files.
See the src/WINDOWS directory and its README.txt file for instructions
on both a basic build and a customized build with pacakges you select.</p>
<hr class="docutils" />
</div>
<div class="section" id="making-lammps-with-optional-packages">
@ -734,32 +731,35 @@ package. You can also type</p>
<div class="highlight-python"><div class="highlight"><pre><span class="n">lmp_machine</span> <span class="o">-</span><span class="n">h</span>
</pre></div>
</div>
<p>to run your executable with the optional <a class="reference internal" href="#start-7"><span>-h command-line switch</span></a> for &#8220;help&#8221;, which will list the styles and commands
known to your executable.</p>
<p>to run your executable with the optional <a class="reference internal" href="#start-7"><span>-h command-line switch</span></a> for &#8220;help&#8221;, which will simply list the styles and
commands known to your executable, and immediately exit.</p>
<p>There are two kinds of packages in LAMMPS, standard and user packages.
More information about the contents of standard and user packages is
given in <a class="reference internal" href="Section_packages.html"><em>Section_packages</em></a> of the manual. The
difference between standard and user packages is as follows:</p>
<p>Standard packages are supported by the LAMMPS developers and are
written in a syntax and style consistent with the rest of LAMMPS.
This means we will answer questions about them, debug and fix them if
necessary, and keep them compatible with future changes to LAMMPS.</p>
<p>User packages have been contributed by users, and always begin with
the user prefix. If they are a single command (single file), they are
typically in the user-misc package. Otherwise, they are a a set of
files grouped together which add a specific functionality to the code.</p>
<p>Standard packages, such as molecule or kspace, are supported by the
LAMMPS developers and are written in a syntax and style consistent
with the rest of LAMMPS. This means we will answer questions about
them, debug and fix them if necessary, and keep them compatible with
future changes to LAMMPS.</p>
<p>User packages, such as user-atc or user-omp, have been contributed by
users, and always begin with the user prefix. If they are a single
command (single file), they are typically in the user-misc package.
Otherwise, they are a a set of files grouped together which add a
specific functionality to the code.</p>
<p>User packages don&#8217;t necessarily meet the requirements of the standard
packages. If you have problems using a feature provided in a user
package, you will likely need to contact the contributor directly to
get help. Information on how to submit additions you make to LAMMPS
as a user-contributed package is given in <a class="reference internal" href="Section_modify.html#mod-15"><span>this section</span></a> of the documentation.</p>
<p>Some packages (both standard and user) require additional libraries.
See more details below.</p>
package, you may need to contact the contributor directly to get help.
Information on how to submit additions you make to LAMMPS as single
files or either a standard or user-contributed package are given in
<a class="reference internal" href="Section_modify.html#mod-15"><span>this section</span></a> of the documentation.</p>
<p>Some packages (both standard and user) require additional auxiliary
libraries when building LAMMPS. See more details below.</p>
<hr class="docutils" />
<p id="start-3-2"><strong>*Including/excluding packages:*</strong></p>
<p>To use or not use a package you must include or exclude it before
building LAMMPS. From the src directory, this is typically as simple
as:</p>
<p>To use (or not use) a package you must include it (or exclude it)
before building LAMMPS. From the src directory, this is typically as
simple as:</p>
<div class="highlight-python"><div class="highlight"><pre>make yes-colloid
make g++
</pre></div>
@ -772,10 +772,10 @@ make g++
<div class="admonition warning">
<p class="first admonition-title">Warning</p>
<p class="last">You should NOT include/exclude packages and build
LAMMPS in a single make command by using multiple targets, e.g. make
LAMMPS in a single make command using multiple targets, e.g. make
yes-colloid g++. This is because the make procedure creates a list of
source files that will be out-of-date for the build if the package
configuration changes during the same command.</p>
configuration changes within the same command.</p>
</div>
<p>Some packages have individual files that depend on other packages
being included. LAMMPS checks for this and does the right thing.
@ -827,30 +827,30 @@ options.</p>
<hr class="docutils" />
<p id="start-3-3"><strong>*Packages that require extra libraries:*</strong></p>
<p>A few of the standard and user packages require additional auxiliary
libraries. Most of them are provided with LAMMPS, in which case they
must be compiled first, before LAMMPS is built if you wish to include
libraries. Many of them are provided with LAMMPS, in which case they
must be compiled first, before LAMMPS is built, if you wish to include
that package. If you get a LAMMPS build error about a missing
library, this is likely the reason. See the
<a class="reference internal" href="Section_packages.html"><em>Section_packages</em></a> doc page for a list of
packages that have these kinds of auxiliary libraries.</p>
<p>The lib directory in the distribution has sub-directories with package
names that correspond to the needed auxiliary libs, e.g. lib/reax.
names that correspond to the needed auxiliary libs, e.g. lib/gpu.
Each sub-directory has a README file that gives more details. Code
for most of the auxiliary libraries is included in that directory.
Examples are the USER-ATC and MEAM packages.</p>
<p>A few of the lib sub-directories do not include code, but do include
instructions and sometimes scripts that automate the process of
instructions (and sometimes scripts) that automate the process of
downloading the auxiliary library and installing it so LAMMPS can link
to it. Examples are the KIM and VORONOI and USER-MOLFILE and USER-SMD
to it. Examples are the KIM, VORONOI, USER-MOLFILE, and USER-SMD
packages.</p>
<p>The lib/python directory (for the PYTHON package) contains only a
choice of Makefile.lammps.* files. This is because no auxiliary code
or libraries are needed, only the Python library and other system libs
that already available on your system. However, the Makefile.lammps
file is needed to tell the LAMMPS build which libs to use and where to
find them.</p>
that should already available on your system. However, the
Makefile.lammps file is needed to tell LAMMPS which libs to use and
where to find them.</p>
<p>For libraries with provided code, the sub-directory README file
(e.g. lib/reax/README) has instructions on how to build that library.
(e.g. lib/atc/README) has instructions on how to build that library.
Typically this is done by typing something like:</p>
<div class="highlight-python"><div class="highlight"><pre>make -f Makefile.g++
</pre></div>
@ -873,10 +873,10 @@ fail.</p>
<p>As explained in the lib/package/README files, the settings in
Makefile.lammps are used to specify additional system libraries and
their locations so that LAMMPS can build with the auxiliary library.
For example, if the MEAM or REAX packages are used, the auxiliary
libraries consist of F90 code, built with a Fortran complier. To link
that library with LAMMPS (a C++ code) via whatever C++ compiler LAMMPS
is built with, typically requires additional Fortran-to-C libraries be
For example, if the MEAM package is used, the auxiliary library
consists of F90 code, built with a Fortran complier. To link that
library with LAMMPS (a C++ code) via whatever C++ compiler LAMMPS is
built with, typically requires additional Fortran-to-C libraries be
included in the link. Another example are the BLAS and LAPACK
libraries needed to use the USER-ATC or USER-AWPMD packages.</p>
<p>For libraries without provided code, the sub-directory README file has
@ -969,8 +969,8 @@ settings for CCFLAGS.</p>
</ul>
<hr class="docutils" />
</div>
<div class="section" id="building-lammps-via-the-make-py-script">
<span id="start-4"></span><h2>2.4. Building LAMMPS via the Make.py script<a class="headerlink" href="#building-lammps-via-the-make-py-script" title="Permalink to this headline"></a></h2>
<div class="section" id="building-lammps-via-the-make-py-tool">
<span id="start-4"></span><h2>2.4. Building LAMMPS via the Make.py tool<a class="headerlink" href="#building-lammps-via-the-make-py-tool" title="Permalink to this headline"></a></h2>
<p>The src directory includes a Make.py script, written in Python, which
can be used to automate various steps of the build process. It is
particularly useful for working with the accelerator packages, as well