git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15078 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-05-31 16:07:15 +00:00
parent c91873924b
commit 32ba20085d
280 changed files with 1434 additions and 2777 deletions

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@ -450,10 +450,9 @@ machine or small cluster where you will never run large systems or for
long time (more than 2 billion atoms, more than 2 billion timesteps).
See the <a class="reference internal" href="#start-2-4"><span class="std std-ref">Additional build tips</span></a> section below for more
details on these settings.</p>
<p>Note that two packages, USER-ATC and USER-CUDA are not currently
compatible with -DLAMMPS_BIGBIG. Also the GPU package requires the
lib/gpu library to be compiled with the same setting, or the link will
fail.</p>
<p>Note that the USER-ATC package is not currently compatible with
-DLAMMPS_BIGBIG. Also the GPU package requires the lib/gpu library to
be compiled with the same setting, or the link will fail.</p>
<p>The -DLAMMPS_LONGLONG_TO_LONG setting may be needed if your system or
MPI version does not recognize &#8220;long long&#8221; data types. In this case a
&#8220;long&#8221; data type is likely already 64-bits, in which case this setting
@ -1281,7 +1280,6 @@ more processors or setup a smaller problem.</p>
which may be used in any order. Either the full word or a one-or-two
letter abbreviation can be used:</p>
<ul class="simple">
<li>-c or -cuda</li>
<li>-e or -echo</li>
<li>-h or -help</li>
<li>-i or -in</li>
@ -1304,16 +1302,6 @@ letter abbreviation can be used:</p>
</pre></div>
</div>
<p>Here are the details on the options:</p>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="o">-</span><span class="n">cuda</span> <span class="n">on</span><span class="o">/</span><span class="n">off</span>
</pre></div>
</div>
<p>Explicitly enable or disable CUDA support, as provided by the
USER-CUDA package. Even if LAMMPS is built with this package, as
described above in <a class="reference internal" href="#start-3"><span class="std std-ref">Section 2.3</span></a>, this switch must be set to
enable running with the CUDA-enabled styles the package provides. If
the switch is not set (the default), LAMMPS will operate as if the
USER-CUDA package were not installed; i.e. you can run standard LAMMPS
or with the GPU package, for testing or benchmarking purposes.</p>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="o">-</span><span class="n">echo</span> <span class="n">style</span>
</pre></div>
</div>
@ -1353,8 +1341,7 @@ above in <a class="reference internal" href="#start-3"><span class="std std-ref"
running with the KOKKOS-enabled styles the package provides. If the
switch is not set (the default), LAMMPS will operate as if the KOKKOS
package were not installed; i.e. you can run standard LAMMPS or with
the GPU or USER-CUDA or USER-OMP packages, for testing or benchmarking
purposes.</p>
the GPU or USER-OMP packages, for testing or benchmarking purposes.</p>
<p>Additional optional keyword/value pairs can be specified which
determine how Kokkos will use the underlying hardware on your
platform. These settings apply to each MPI task you launch via the
@ -1616,31 +1603,31 @@ partition screen files file.N.</p>
</pre></div>
</div>
<p>Use variants of various styles if they exist. The specified style can
be <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, <em>opt</em>, or <em>hybrid</em>. These refer
to optional packages that LAMMPS can be built with, as described above in
<a class="reference internal" href="#start-3"><span class="std std-ref">Section 2.3</span></a>. The &#8220;cuda&#8221; style corresponds to the USER-CUDA
package, the &#8220;gpu&#8221; style to the GPU package, the &#8220;intel&#8221; style to the
USER-INTEL package, the &#8220;kk&#8221; style to the KOKKOS package, the &#8220;opt&#8221;
style to the OPT package, and the &#8220;omp&#8221; style to the USER-OMP package. The
hybrid style is the only style that accepts arguments. It allows for two
packages to be specified. The first package specified is the default and
will be used if it is available. If no style is available for the first
package, the style for the second package will be used if available. For
example, &#8220;-suffix hybrid intel omp&#8221; will use styles from the USER-INTEL
package if they are installed and available, but styles for the USER-OMP
package otherwise.</p>
be <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, <em>opt</em>, or <em>hybrid</em>. These
refer to optional packages that LAMMPS can be built with, as described
above in <a class="reference internal" href="#start-3"><span class="std std-ref">Section 2.3</span></a>. The &#8220;gpu&#8221; style corresponds to the
GPU package, the &#8220;intel&#8221; style to the USER-INTEL package, the &#8220;kk&#8221;
style to the KOKKOS package, the &#8220;opt&#8221; style to the OPT package, and
the &#8220;omp&#8221; style to the USER-OMP package. The hybrid style is the only
style that accepts arguments. It allows for two packages to be
specified. The first package specified is the default and will be used
if it is available. If no style is available for the first package,
the style for the second package will be used if available. For
example, &#8220;-suffix hybrid intel omp&#8221; will use styles from the
USER-INTEL package if they are installed and available, but styles for
the USER-OMP package otherwise.</p>
<p>Along with the &#8220;-package&#8221; command-line switch, this is a convenient
mechanism for invoking accelerator packages and their options without
having to edit an input script.</p>
<p>As an example, all of the packages provide a <a class="reference internal" href="pair_lj.html"><span class="doc">pair_style lj/cut</span></a> variant, with style names lj/cut/cuda,
lj/cut/gpu, lj/cut/intel, lj/cut/kk, lj/cut/omp, and lj/cut/opt. A
variant style can be specified explicitly in your input script,
e.g. pair_style lj/cut/gpu. If the -suffix switch is used the
specified suffix (cuda,gpu,intel,kk,omp,opt) is automatically appended
whenever your input script command creates a new
<a class="reference internal" href="atom_style.html"><span class="doc">atom</span></a>, <a class="reference internal" href="pair_style.html"><span class="doc">pair</span></a>, <a class="reference internal" href="fix.html"><span class="doc">fix</span></a>,
<a class="reference internal" href="compute.html"><span class="doc">compute</span></a>, or <a class="reference internal" href="run_style.html"><span class="doc">run</span></a> style. If the variant
version does not exist, the standard version is created.</p>
<p>As an example, all of the packages provide a <a class="reference internal" href="pair_lj.html"><span class="doc">pair_style lj/cut</span></a> variant, with style names lj/cut/gpu,
lj/cut/intel, lj/cut/kk, lj/cut/omp, and lj/cut/opt. A variant style
can be specified explicitly in your input script, e.g. pair_style
lj/cut/gpu. If the -suffix switch is used the specified suffix
(cuda,gpu,intel,kk,omp,opt) is automatically appended whenever your
input script command creates a new <a class="reference internal" href="atom_style.html"><span class="doc">atom</span></a>,
<a class="reference internal" href="pair_style.html"><span class="doc">pair</span></a>, <a class="reference internal" href="fix.html"><span class="doc">fix</span></a>, <a class="reference internal" href="compute.html"><span class="doc">compute</span></a>, or
<a class="reference internal" href="run_style.html"><span class="doc">run</span></a> style. If the variant version does not exist,
the standard version is created.</p>
<p>For the GPU package, using this command-line switch also invokes the
default GPU settings, as if the command &#8220;package gpu 1&#8221; were used at
the top of your input script. These settings can be changed by using