forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14937 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
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@ -493,7 +493,7 @@ name links to a sub-section below with more details.</p>
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<td>python</td>
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<td>python</td>
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<td>lib/python</td>
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<td>lib/python</td>
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</tr>
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</tr>
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<tr class="row-even"><td><a class="reference internal" href="Section_tools.html#reax"><span>REAX</span></a></td>
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<tr class="row-even"><td><a class="reference internal" href="#reax"><span>REAX</span></a></td>
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<td>ReaxFF potential</td>
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<td>ReaxFF potential</td>
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<td>Aidan Thompson (Sandia)</td>
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<td>Aidan Thompson (Sandia)</td>
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<td><a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a></td>
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<td><a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a></td>
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@ -2006,22 +2006,6 @@ Dynamics. This package implements an atom, pair, and fix style which
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allows electrons to be treated as explicit particles in an MD
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allows electrons to be treated as explicit particles in an MD
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calculation. See src/USER-AWPMD/README for more details.</p>
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calculation. See src/USER-AWPMD/README for more details.</p>
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<p>To build LAMMPS with this package ...</p>
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<p>To build LAMMPS with this package ...</p>
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<p>To install via make or Make.py:</p>
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<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
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make machine
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</pre></div>
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</div>
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<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
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</pre></div>
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</div>
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<p>To un-install via make or Make.py:</p>
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<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
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make machine
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</pre></div>
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</div>
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<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
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</pre></div>
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</div>
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<p>Supporting info: src/USER-AWPMD/README, <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">awpmd/cut</span></code>, examples/USER/awpmd</p>
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<p>Supporting info: src/USER-AWPMD/README, <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">awpmd/cut</span></code>, examples/USER/awpmd</p>
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<p>Author: Ilya Valuev at the JIHT in Russia (valuev at
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<p>Author: Ilya Valuev at the JIHT in Russia (valuev at
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physik.hu-berlin.de). Contact him directly if you have questions.</p>
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physik.hu-berlin.de). Contact him directly if you have questions.</p>
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@ -2035,22 +2019,6 @@ grained parametrization of Shinoda, DeVane, Klein, Mol Sim, 33, 27
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(2007) (SDK), with extensions to simulate ionic liquids, electrolytes,
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(2007) (SDK), with extensions to simulate ionic liquids, electrolytes,
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lipids and charged amino acids. See src/USER-CG-CMM/README for more
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lipids and charged amino acids. See src/USER-CG-CMM/README for more
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details.</p>
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details.</p>
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<p>To install via make or Make.py:</p>
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<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
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make machine
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</pre></div>
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</div>
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<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
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</pre></div>
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</div>
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<p>To un-install via make or Make.py:</p>
|
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<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
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make machine
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</pre></div>
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</div>
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<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
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</pre></div>
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</div>
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<p>Supporting info: src/USER-CG-CMM/README, <a class="reference internal" href="pair_sdk.html"><em>pair lj/sdk</em></a>,
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<p>Supporting info: src/USER-CG-CMM/README, <a class="reference internal" href="pair_sdk.html"><em>pair lj/sdk</em></a>,
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<a class="reference internal" href="pair_sdk.html"><em>pair lj/sdk/coul/long</em></a>, <a class="reference internal" href="angle_sdk.html"><em>angle sdk</em></a>,
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<a class="reference internal" href="pair_sdk.html"><em>pair lj/sdk/coul/long</em></a>, <a class="reference internal" href="angle_sdk.html"><em>angle sdk</em></a>,
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examples/USER/cg-cmm</p>
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examples/USER/cg-cmm</p>
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@ -2065,23 +2033,6 @@ implement Adaptive Biasing Force, Metadynamics, Steered MD, Umbrella
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Sampling and Restraints. This package implements a <a class="reference internal" href="fix_colvars.html"><em>fix colvars</em></a> command which wraps a COLVARS library which
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Sampling and Restraints. This package implements a <a class="reference internal" href="fix_colvars.html"><em>fix colvars</em></a> command which wraps a COLVARS library which
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can perform those kinds of simulations. See src/USER-COLVARS/README
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can perform those kinds of simulations. See src/USER-COLVARS/README
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for more details.</p>
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for more details.</p>
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<p>To build LAMMPS with this package ...</p>
|
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<p>To install via make or Make.py:</p>
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<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
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make machine
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</pre></div>
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</div>
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<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
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</pre></div>
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</div>
|
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<p>To un-install via make or Make.py:</p>
|
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<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
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make machine
|
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</pre></div>
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</div>
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<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
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</pre></div>
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</div>
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<p>Supporting info:
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<p>Supporting info:
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<a class="reference external" href="PDF/colvars-refman-lammps.pdf">doc/PDF/colvars-refman-lammps.pdf</a>,
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<a class="reference external" href="PDF/colvars-refman-lammps.pdf">doc/PDF/colvars-refman-lammps.pdf</a>,
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src/USER-COLVARS/README, lib/colvars/README, <a class="reference internal" href="fix_colvars.html"><em>fix colvars</em></a>, examples/USER/colvars</p>
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src/USER-COLVARS/README, lib/colvars/README, <a class="reference internal" href="fix_colvars.html"><em>fix colvars</em></a>, examples/USER/colvars</p>
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@ -2094,28 +2045,6 @@ have questions.</p>
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</div>
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</div>
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<div class="section" id="user-cuda-package">
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<div class="section" id="user-cuda-package">
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<span id="user-cuda"></span><h3>4.2.5. USER-CUDA package<a class="headerlink" href="#user-cuda-package" title="Permalink to this headline">¶</a></h3>
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<span id="user-cuda"></span><h3>4.2.5. USER-CUDA package<a class="headerlink" href="#user-cuda-package" title="Permalink to this headline">¶</a></h3>
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<p>Contents: A <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a> command (atoms to continuum) to
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either couple of MD with FE-based physics surrogates or on-the-fly
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post-processing of atomic information to continuum fields. See
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src/USER-ATC/README for more details.</p>
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<p>To build LAMMPS with this package ...</p>
|
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<p>To install via make or Make.py:</p>
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<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
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make machine
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</pre></div>
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</div>
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<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
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</pre></div>
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</div>
|
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<p>To un-install via make or Make.py:</p>
|
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||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
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make machine
|
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</pre></div>
|
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</div>
|
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<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
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</pre></div>
|
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</div>
|
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<p>Supporting info: <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a>, examples/USER/atc</p>
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<p>This package provides acceleration of various LAMMPS pair styles, fix
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<p>This package provides acceleration of various LAMMPS pair styles, fix
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styles, compute styles, and long-range Coulombics via PPPM for NVIDIA
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styles, compute styles, and long-range Coulombics via PPPM for NVIDIA
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GPUs.</p>
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GPUs.</p>
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@ -2139,22 +2068,6 @@ tu-ilmenau.de). Contact him directly if you have questions.</p>
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calculating x-ray and electron diffraction intensities based on
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calculating x-ray and electron diffraction intensities based on
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kinematic diffraction theory. See src/USER-DIFFRACTION/README for
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kinematic diffraction theory. See src/USER-DIFFRACTION/README for
|
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more details.</p>
|
more details.</p>
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<p>To install via make or Make.py:</p>
|
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||||||
<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
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make machine
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</pre></div>
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</div>
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<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
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</pre></div>
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</div>
|
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<p>To un-install via make or Make.py:</p>
|
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<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
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make machine
|
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</pre></div>
|
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</div>
|
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<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
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</pre></div>
|
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</div>
|
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<p>Supporting info: <a class="reference internal" href="compute_saed.html"><em>compute saed</em></a>, <a class="reference internal" href="compute_xrd.html"><em>compute xrd</em></a>, <a class="reference internal" href="fix_saed_vtk.html"><em>fix saed.vtk</em></a>,
|
<p>Supporting info: <a class="reference internal" href="compute_saed.html"><em>compute saed</em></a>, <a class="reference internal" href="compute_xrd.html"><em>compute xrd</em></a>, <a class="reference internal" href="fix_saed_vtk.html"><em>fix saed.vtk</em></a>,
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examples/USER/diffraction</p>
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examples/USER/diffraction</p>
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<p>Author: Shawn P. Coleman (shawn.p.coleman8.ctr at mail.mil) while at
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<p>Author: Shawn P. Coleman (shawn.p.coleman8.ctr at mail.mil) while at
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@ -2169,22 +2082,6 @@ implements DPD for isothermal, isoenergetic, isobaric and isenthalpic
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conditions. The DPD equations of motion are integrated efficiently
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conditions. The DPD equations of motion are integrated efficiently
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through the Shardlow splitting algorithm. See src/USER-DPD/README for
|
through the Shardlow splitting algorithm. See src/USER-DPD/README for
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more details.</p>
|
more details.</p>
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<p>To install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
|
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make machine
|
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</pre></div>
|
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</div>
|
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<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
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</pre></div>
|
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</div>
|
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<p>To un-install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
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</pre></div>
|
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</div>
|
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<p>Supporting info: /src/USER-DPD/README, <a class="reference internal" href="compute_dpd.html"><em>compute dpd</em></a>
|
<p>Supporting info: /src/USER-DPD/README, <a class="reference internal" href="compute_dpd.html"><em>compute dpd</em></a>
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<a class="reference internal" href="compute_dpd_atom.html"><em>compute dpd/atom</em></a>
|
<a class="reference internal" href="compute_dpd_atom.html"><em>compute dpd/atom</em></a>
|
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<a class="reference internal" href="fix_eos_table.html"><em>fix eos/cv</em></a> <a class="reference internal" href="fix_eos_table.html"><em>fix eos/table</em></a>
|
<a class="reference internal" href="fix_eos_table.html"><em>fix eos/cv</em></a> <a class="reference internal" href="fix_eos_table.html"><em>fix eos/table</em></a>
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@ -2205,22 +2102,6 @@ systems using thermalized Drude oscillators. It has computes, fixes,
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and pair styles for this purpose. See <a class="reference internal" href="Section_howto.html#howto-27"><span>Section howto 6.27</span></a> for an overview of how to use the
|
and pair styles for this purpose. See <a class="reference internal" href="Section_howto.html#howto-27"><span>Section howto 6.27</span></a> for an overview of how to use the
|
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package. See src/USER-DRUDE/README for additional details. There are
|
package. See src/USER-DRUDE/README for additional details. There are
|
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auxiliary tools for using this package in tools/drude.</p>
|
auxiliary tools for using this package in tools/drude.</p>
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<p>To install via make or Make.py:</p>
|
|
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<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
|
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make machine
|
|
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</pre></div>
|
|
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</div>
|
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<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
|
|
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</pre></div>
|
|
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</div>
|
|
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<p>To un-install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
|
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make machine
|
|
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</pre></div>
|
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</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
|
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</pre></div>
|
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</div>
|
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<p>Supporting info: <a class="reference internal" href="Section_howto.html#howto-27"><span>Section howto 6.27</span></a>,
|
<p>Supporting info: <a class="reference internal" href="Section_howto.html#howto-27"><span>Section howto 6.27</span></a>,
|
||||||
src/USER-DRUDE/README, <a class="reference internal" href="fix_drude.html"><em>fix drude</em></a>, <a class="reference internal" href="fix_drude_transform.html"><em>fix drude/transform/*</em></a>, <a class="reference internal" href="compute_temp_drude.html"><em>compute temp/drude</em></a>, <a class="reference internal" href="pair_thole.html"><em>pair thole</em></a>,
|
src/USER-DRUDE/README, <a class="reference internal" href="fix_drude.html"><em>fix drude</em></a>, <a class="reference internal" href="fix_drude_transform.html"><em>fix drude/transform/*</em></a>, <a class="reference internal" href="compute_temp_drude.html"><em>compute temp/drude</em></a>, <a class="reference internal" href="pair_thole.html"><em>pair thole</em></a>,
|
||||||
<a class="reference internal" href="pair_thole.html"><em>pair lj/cut/thole/long</em></a>, examples/USER/drude,
|
<a class="reference internal" href="pair_thole.html"><em>pair lj/cut/thole/long</em></a>, examples/USER/drude,
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|
|
@ -2239,24 +2120,6 @@ JCC, 2010. The eFF potential was first introduced by Su and Goddard,
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in 2007. See src/USER-EFF/README for more details. There are
|
in 2007. See src/USER-EFF/README for more details. There are
|
||||||
auxiliary tools for using this package in tools/eff; see its README
|
auxiliary tools for using this package in tools/eff; see its README
|
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file.</p>
|
file.</p>
|
||||||
<p>To install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
|
|
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make machine
|
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</pre></div>
|
|
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</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
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</pre></div>
|
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</div>
|
|
||||||
<p>To un-install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
|
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</pre></div>
|
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</div>
|
|
||||||
<p>Supporting info: <a class="reference internal" href="atom_style.html"><em>atom_style electron</em></a>, <a class="reference internal" href="compute_temp_eff.html"><em>compute temp/eff</em></a>, <a class="reference internal" href="fix_langevin_eff.html"><em>fix langevin/eff</em></a>, <a class="reference internal" href="fix_nve_eff.html"><em>fix nve/eff</em></a>,
|
|
||||||
<a class="reference internal" href="pair_eff.html"><em>pair eff/cut</em></a>, examples/USER/eff, tools/eff</p>
|
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||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>Author: Andres Jaramillo-Botero at CalTech (ajaramil at
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<p>Author: Andres Jaramillo-Botero at CalTech (ajaramil at
|
||||||
wag.caltech.edu). Contact him directly if you have questions.</p>
|
wag.caltech.edu). Contact him directly if you have questions.</p>
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|
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@ -2269,22 +2132,6 @@ provides methods for performing FEP simulations by using a <a class="reference i
|
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which have a “soft” in their style name. See src/USER-FEP/README for
|
which have a “soft” in their style name. See src/USER-FEP/README for
|
||||||
more details. There are auxiliary tools for using this package in
|
more details. There are auxiliary tools for using this package in
|
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tools/fep; see its README file.</p>
|
tools/fep; see its README file.</p>
|
||||||
<p>To install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
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make machine
|
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</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
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</pre></div>
|
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||||||
</div>
|
|
||||||
<p>To un-install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
|
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make machine
|
|
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</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
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</pre></div>
|
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</div>
|
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<p>Supporting info: src/USER-FEP/README, <a class="reference internal" href="fix_adapt_fep.html"><em>fix adapt/fep</em></a>, <a class="reference internal" href="compute_fep.html"><em>compute fep</em></a>,
|
<p>Supporting info: src/USER-FEP/README, <a class="reference internal" href="fix_adapt_fep.html"><em>fix adapt/fep</em></a>, <a class="reference internal" href="compute_fep.html"><em>compute fep</em></a>,
|
||||||
<a class="reference internal" href="pair_lj_soft.html"><em>pair_style */soft</em></a>, examples/USER/fep</p>
|
<a class="reference internal" href="pair_lj_soft.html"><em>pair_style */soft</em></a>, examples/USER/fep</p>
|
||||||
<p>Author: Agilio Padua at Universite Blaise Pascal Clermont-Ferrand
|
<p>Author: Agilio Padua at Universite Blaise Pascal Clermont-Ferrand
|
||||||
|
|
@ -2300,23 +2147,6 @@ simulations. H5MD is a format for molecular simulations, built on top
|
||||||
of HDF5. This package implements a <a class="reference internal" href="dump_h5md.html"><em>dump h5md</em></a> command
|
of HDF5. This package implements a <a class="reference internal" href="dump_h5md.html"><em>dump h5md</em></a> command
|
||||||
to output LAMMPS snapshots in this format. See src/USER-H5MD/README
|
to output LAMMPS snapshots in this format. See src/USER-H5MD/README
|
||||||
for more details.</p>
|
for more details.</p>
|
||||||
<p>To build LAMMPS with this package ...</p>
|
|
||||||
<p>To install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>To un-install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>Supporting info: src/USER-H5MD/README, lib/h5md/README, <a class="reference internal" href="dump_h5md.html"><em>dump h5md</em></a></p>
|
<p>Supporting info: src/USER-H5MD/README, lib/h5md/README, <a class="reference internal" href="dump_h5md.html"><em>dump h5md</em></a></p>
|
||||||
<p>Author: Pierre de Buyl at KU Leuven (see <a class="reference external" href="http://pdebuyl.be">http://pdebuyl.be</a>) created
|
<p>Author: Pierre de Buyl at KU Leuven (see <a class="reference external" href="http://pdebuyl.be">http://pdebuyl.be</a>) created
|
||||||
this package as well as the H5MD format and library. Contact him
|
this package as well as the H5MD format and library. Contact him
|
||||||
|
|
@ -2332,22 +2162,6 @@ and compilers are required on your system, and how to build and use
|
||||||
this package. Also see src/USER-INTEL/README for more details. See
|
this package. Also see src/USER-INTEL/README for more details. See
|
||||||
the KOKKOS, OPT, and USER-OMP packages, which also have CPU and
|
the KOKKOS, OPT, and USER-OMP packages, which also have CPU and
|
||||||
Phi-enabled styles.</p>
|
Phi-enabled styles.</p>
|
||||||
<p>To install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>To un-install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>Supporting info: examples/accelerate, src/USER-INTEL/TEST</p>
|
<p>Supporting info: examples/accelerate, src/USER-INTEL/TEST</p>
|
||||||
<p><span class="xref std std-ref">Section_accelerate</span></p>
|
<p><span class="xref std std-ref">Section_accelerate</span></p>
|
||||||
<p>Author: Mike Brown at Intel (michael.w.brown at intel.com). Contact
|
<p>Author: Mike Brown at Intel (michael.w.brown at intel.com). Contact
|
||||||
|
|
@ -2375,27 +2189,6 @@ your Makefile.machine for CCFLAGS and LINKFLAGS.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-lb-package">
|
<div class="section" id="user-lb-package">
|
||||||
<span id="user-lb"></span><h3>4.2.13. USER-LB package<a class="headerlink" href="#user-lb-package" title="Permalink to this headline">¶</a></h3>
|
<span id="user-lb"></span><h3>4.2.13. USER-LB package<a class="headerlink" href="#user-lb-package" title="Permalink to this headline">¶</a></h3>
|
||||||
<p>Contents: A <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a> command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.</p>
|
|
||||||
<p>To install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>To un-install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>Supporting info: <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a>, examples/USER/atc</p>
|
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>This package contains a LAMMPS implementation of a background
|
<p>This package contains a LAMMPS implementation of a background
|
||||||
Lattice-Boltzmann fluid, which can be used to model MD particles
|
Lattice-Boltzmann fluid, which can be used to model MD particles
|
||||||
|
|
@ -2410,27 +2203,6 @@ Western Ontario. Contact them directly if you have questions.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-mgpt-package">
|
<div class="section" id="user-mgpt-package">
|
||||||
<span id="user-mgpt"></span><h3>4.2.14. USER-MGPT package<a class="headerlink" href="#user-mgpt-package" title="Permalink to this headline">¶</a></h3>
|
<span id="user-mgpt"></span><h3>4.2.14. USER-MGPT package<a class="headerlink" href="#user-mgpt-package" title="Permalink to this headline">¶</a></h3>
|
||||||
<p>Contents: A <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a> command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.</p>
|
|
||||||
<p>To install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>To un-install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>Supporting info: <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a>, examples/USER/atc</p>
|
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>This package contains a fast implementation for LAMMPS of
|
<p>This package contains a fast implementation for LAMMPS of
|
||||||
quantum-based MGPT multi-ion potentials. The MGPT or model GPT method
|
quantum-based MGPT multi-ion potentials. The MGPT or model GPT method
|
||||||
|
|
@ -2456,27 +2228,6 @@ Contact them directly if you have any questions.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-misc-package">
|
<div class="section" id="user-misc-package">
|
||||||
<span id="user-misc"></span><h3>4.2.15. USER-MISC package<a class="headerlink" href="#user-misc-package" title="Permalink to this headline">¶</a></h3>
|
<span id="user-misc"></span><h3>4.2.15. USER-MISC package<a class="headerlink" href="#user-misc-package" title="Permalink to this headline">¶</a></h3>
|
||||||
<p>Contents: A <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a> command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.</p>
|
|
||||||
<p>To install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>To un-install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>Supporting info: <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a>, examples/USER/atc</p>
|
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>The files in this package are a potpourri of (mostly) unrelated
|
<p>The files in this package are a potpourri of (mostly) unrelated
|
||||||
features contributed to LAMMPS by users. Each feature is a single
|
features contributed to LAMMPS by users. Each feature is a single
|
||||||
|
|
@ -2496,27 +2247,6 @@ about the feature or its coding.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-molfile-package">
|
<div class="section" id="user-molfile-package">
|
||||||
<span id="user-molfile"></span><h3>4.2.16. USER-MOLFILE package<a class="headerlink" href="#user-molfile-package" title="Permalink to this headline">¶</a></h3>
|
<span id="user-molfile"></span><h3>4.2.16. USER-MOLFILE package<a class="headerlink" href="#user-molfile-package" title="Permalink to this headline">¶</a></h3>
|
||||||
<p>Contents: A <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a> command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.</p>
|
|
||||||
<p>To install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>To un-install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>Supporting info: <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a>, examples/USER/atc</p>
|
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>This package contains a dump molfile command which uses molfile
|
<p>This package contains a dump molfile command which uses molfile
|
||||||
plugins that are bundled with the
|
plugins that are bundled with the
|
||||||
|
|
@ -2537,27 +2267,6 @@ application itself.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-omp-package">
|
<div class="section" id="user-omp-package">
|
||||||
<span id="user-omp"></span><h3>4.2.17. USER-OMP package<a class="headerlink" href="#user-omp-package" title="Permalink to this headline">¶</a></h3>
|
<span id="user-omp"></span><h3>4.2.17. USER-OMP package<a class="headerlink" href="#user-omp-package" title="Permalink to this headline">¶</a></h3>
|
||||||
<p>Contents: A <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a> command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.</p>
|
|
||||||
<p>To install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>To un-install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>Supporting info: <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a>, examples/USER/atc</p>
|
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>This package provides OpenMP multi-threading support and
|
<p>This package provides OpenMP multi-threading support and
|
||||||
other optimizations of various LAMMPS pair styles, dihedral
|
other optimizations of various LAMMPS pair styles, dihedral
|
||||||
|
|
@ -2577,27 +2286,6 @@ settings for CCFLAGS and LINKFLAGS.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-phonon-package">
|
<div class="section" id="user-phonon-package">
|
||||||
<span id="user-phonon"></span><h3>4.2.18. USER-PHONON package<a class="headerlink" href="#user-phonon-package" title="Permalink to this headline">¶</a></h3>
|
<span id="user-phonon"></span><h3>4.2.18. USER-PHONON package<a class="headerlink" href="#user-phonon-package" title="Permalink to this headline">¶</a></h3>
|
||||||
<p>Contents: A <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a> command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.</p>
|
|
||||||
<p>To install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>To un-install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>Supporting info: <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a>, examples/USER/atc</p>
|
|
||||||
<p>This package contains a fix phonon command that calculates dynamical
|
<p>This package contains a fix phonon command that calculates dynamical
|
||||||
matrices, which can then be used to compute phonon dispersion
|
matrices, which can then be used to compute phonon dispersion
|
||||||
relations, directly from molecular dynamics simulations.</p>
|
relations, directly from molecular dynamics simulations.</p>
|
||||||
|
|
@ -2611,27 +2299,6 @@ if you have questions.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-qmmm-package">
|
<div class="section" id="user-qmmm-package">
|
||||||
<span id="user-qmmm"></span><h3>4.2.19. USER-QMMM package<a class="headerlink" href="#user-qmmm-package" title="Permalink to this headline">¶</a></h3>
|
<span id="user-qmmm"></span><h3>4.2.19. USER-QMMM package<a class="headerlink" href="#user-qmmm-package" title="Permalink to this headline">¶</a></h3>
|
||||||
<p>Contents: A <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a> command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.</p>
|
|
||||||
<p>To install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>To un-install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>Supporting info: <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a>, examples/USER/atc</p>
|
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>This package provides a fix qmmm command which allows LAMMPS to be
|
<p>This package provides a fix qmmm command which allows LAMMPS to be
|
||||||
used in a QM/MM simulation, currently only in combination with pw.x
|
used in a QM/MM simulation, currently only in combination with pw.x
|
||||||
|
|
@ -2650,27 +2317,6 @@ without changes to LAMMPS itself.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-qtb-package">
|
<div class="section" id="user-qtb-package">
|
||||||
<span id="user-qtb"></span><h3>4.2.20. USER-QTB package<a class="headerlink" href="#user-qtb-package" title="Permalink to this headline">¶</a></h3>
|
<span id="user-qtb"></span><h3>4.2.20. USER-QTB package<a class="headerlink" href="#user-qtb-package" title="Permalink to this headline">¶</a></h3>
|
||||||
<p>Contents: A <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a> command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.</p>
|
|
||||||
<p>To install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>To un-install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>Supporting info: <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a>, examples/USER/atc</p>
|
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>This package provides a self-consistent quantum treatment of the
|
<p>This package provides a self-consistent quantum treatment of the
|
||||||
vibrational modes in a classical molecular dynamics simulation. By
|
vibrational modes in a classical molecular dynamics simulation. By
|
||||||
|
|
@ -2695,54 +2341,12 @@ have questions.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-quip-package">
|
<div class="section" id="user-quip-package">
|
||||||
<span id="user-quip"></span><h3>4.2.21. USER-QUIP package<a class="headerlink" href="#user-quip-package" title="Permalink to this headline">¶</a></h3>
|
<span id="user-quip"></span><h3>4.2.21. USER-QUIP package<a class="headerlink" href="#user-quip-package" title="Permalink to this headline">¶</a></h3>
|
||||||
<p>Contents: A <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a> command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.</p>
|
|
||||||
<p>To install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>To un-install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>Supporting info: <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a>, examples/USER/atc</p>
|
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>Examples: examples/USER/quip</p>
|
<p>Examples: examples/USER/quip</p>
|
||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-reaxc-package">
|
<div class="section" id="user-reaxc-package">
|
||||||
<span id="user-reaxc"></span><h3>4.2.22. USER-REAXC package<a class="headerlink" href="#user-reaxc-package" title="Permalink to this headline">¶</a></h3>
|
<span id="user-reaxc"></span><h3>4.2.22. USER-REAXC package<a class="headerlink" href="#user-reaxc-package" title="Permalink to this headline">¶</a></h3>
|
||||||
<p>Contents: A <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a> command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.</p>
|
|
||||||
<p>To install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>To un-install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>Supporting info: <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a>, examples/USER/atc</p>
|
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>This package contains a implementation for LAMMPS of the ReaxFF force
|
<p>This package contains a implementation for LAMMPS of the ReaxFF force
|
||||||
field. ReaxFF uses distance-dependent bond-order functions to
|
field. ReaxFF uses distance-dependent bond-order functions to
|
||||||
|
|
@ -2773,27 +2377,6 @@ questions.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-smd-package">
|
<div class="section" id="user-smd-package">
|
||||||
<span id="user-smd"></span><h3>4.2.23. USER-SMD package<a class="headerlink" href="#user-smd-package" title="Permalink to this headline">¶</a></h3>
|
<span id="user-smd"></span><h3>4.2.23. USER-SMD package<a class="headerlink" href="#user-smd-package" title="Permalink to this headline">¶</a></h3>
|
||||||
<p>Contents: A <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a> command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.</p>
|
|
||||||
<p>To install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>To un-install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>Supporting info: <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a>, examples/USER/atc</p>
|
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>This package implements smoothed Mach dynamics (SMD) in
|
<p>This package implements smoothed Mach dynamics (SMD) in
|
||||||
LAMMPS. Currently, the package has the following features:</p>
|
LAMMPS. Currently, the package has the following features:</p>
|
||||||
|
|
@ -2820,27 +2403,6 @@ you have questions.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-smtbq-package">
|
<div class="section" id="user-smtbq-package">
|
||||||
<span id="user-smtbq"></span><h3>4.2.24. USER-SMTBQ package<a class="headerlink" href="#user-smtbq-package" title="Permalink to this headline">¶</a></h3>
|
<span id="user-smtbq"></span><h3>4.2.24. USER-SMTBQ package<a class="headerlink" href="#user-smtbq-package" title="Permalink to this headline">¶</a></h3>
|
||||||
<p>Contents: A <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a> command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.</p>
|
|
||||||
<p>To install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>To un-install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>Supporting info: <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a>, examples/USER/atc</p>
|
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>This package implements the Second Moment Tight Binding - QEq (SMTB-Q)
|
<p>This package implements the Second Moment Tight Binding - QEq (SMTB-Q)
|
||||||
potential for the description of ionocovalent bonds in oxides.</p>
|
potential for the description of ionocovalent bonds in oxides.</p>
|
||||||
|
|
@ -2857,27 +2419,6 @@ them directly if you have any questions.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-sph-package">
|
<div class="section" id="user-sph-package">
|
||||||
<span id="user-sph"></span><h3>4.2.25. USER-SPH package<a class="headerlink" href="#user-sph-package" title="Permalink to this headline">¶</a></h3>
|
<span id="user-sph"></span><h3>4.2.25. USER-SPH package<a class="headerlink" href="#user-sph-package" title="Permalink to this headline">¶</a></h3>
|
||||||
<p>Contents: A <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a> command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.</p>
|
|
||||||
<p>To install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>To un-install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>Supporting info: <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a>, examples/USER/atc</p>
|
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>This package implements smoothed particle hydrodynamics (SPH) in
|
<p>This package implements smoothed particle hydrodynamics (SPH) in
|
||||||
LAMMPS. Currently, the package has the following features:</p>
|
LAMMPS. Currently, the package has the following features:</p>
|
||||||
|
|
@ -2902,55 +2443,12 @@ you have questions.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-tally-package">
|
<div class="section" id="user-tally-package">
|
||||||
<span id="user-tally"></span><h3>4.2.26. USER-TALLY package<a class="headerlink" href="#user-tally-package" title="Permalink to this headline">¶</a></h3>
|
<span id="user-tally"></span><h3>4.2.26. USER-TALLY package<a class="headerlink" href="#user-tally-package" title="Permalink to this headline">¶</a></h3>
|
||||||
<p>Contents: A <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a> command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.</p>
|
|
||||||
<p>To install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>To un-install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>Supporting info: <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a>, examples/USER/atc</p>
|
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>Examples: examples/USER/tally</p>
|
<p>Examples: examples/USER/tally</p>
|
||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-vtk-package">
|
<div class="section" id="user-vtk-package">
|
||||||
<span id="user-vtk"></span><h3>4.2.27. USER-VTK package<a class="headerlink" href="#user-vtk-package" title="Permalink to this headline">¶</a></h3>
|
<span id="user-vtk"></span><h3>4.2.27. USER-VTK package<a class="headerlink" href="#user-vtk-package" title="Permalink to this headline">¶</a></h3>
|
||||||
<p>Contents: A <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a> command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.</p>
|
|
||||||
<p>To install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make yes-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>To un-install via make or Make.py:</p>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>make no-user-atc
|
|
||||||
make machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<div class="highlight-python"><div class="highlight"><pre>Make.py -p ^atc -a machine
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>Supporting info: <a class="reference internal" href="fix_atc.html"><em>fix atc</em></a>, examples/USER/atc</p>
|
|
||||||
<p>Examples: examples/USER/tally</p>
|
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
|
||||||
|
|
@ -1260,20 +1260,6 @@ calculation. See src/USER-AWPMD/README for more details.
|
||||||
|
|
||||||
To build LAMMPS with this package ...
|
To build LAMMPS with this package ...
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: src/USER-AWPMD/README, "fix
|
Supporting info: src/USER-AWPMD/README, "fix
|
||||||
awpmd/cut"_pair_awpmd_cut.html, examples/USER/awpmd
|
awpmd/cut"_pair_awpmd_cut.html, examples/USER/awpmd
|
||||||
|
|
||||||
|
|
@ -1291,20 +1277,6 @@ grained parametrization of Shinoda, DeVane, Klein, Mol Sim, 33, 27
|
||||||
lipids and charged amino acids. See src/USER-CG-CMM/README for more
|
lipids and charged amino acids. See src/USER-CG-CMM/README for more
|
||||||
details.
|
details.
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: src/USER-CG-CMM/README, "pair lj/sdk"_pair_sdk.html,
|
Supporting info: src/USER-CG-CMM/README, "pair lj/sdk"_pair_sdk.html,
|
||||||
"pair lj/sdk/coul/long"_pair_sdk.html, "angle sdk"_angle_sdk.html,
|
"pair lj/sdk/coul/long"_pair_sdk.html, "angle sdk"_angle_sdk.html,
|
||||||
examples/USER/cg-cmm
|
examples/USER/cg-cmm
|
||||||
|
|
@ -1323,22 +1295,6 @@ colvars"_fix_colvars.html command which wraps a COLVARS library which
|
||||||
can perform those kinds of simulations. See src/USER-COLVARS/README
|
can perform those kinds of simulations. See src/USER-COLVARS/README
|
||||||
for more details.
|
for more details.
|
||||||
|
|
||||||
To build LAMMPS with this package ...
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
"doc/PDF/colvars-refman-lammps.pdf"_PDF/colvars-refman-lammps.pdf,
|
"doc/PDF/colvars-refman-lammps.pdf"_PDF/colvars-refman-lammps.pdf,
|
||||||
src/USER-COLVARS/README, lib/colvars/README, "fix
|
src/USER-COLVARS/README, lib/colvars/README, "fix
|
||||||
|
|
@ -1354,30 +1310,6 @@ have questions.
|
||||||
|
|
||||||
USER-CUDA package :link(USER-CUDA),h5
|
USER-CUDA package :link(USER-CUDA),h5
|
||||||
|
|
||||||
Contents: A "fix atc"_fix_atc.html command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To build LAMMPS with this package ...
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: "fix atc"_fix_atc.html, examples/USER/atc
|
|
||||||
|
|
||||||
|
|
||||||
This package provides acceleration of various LAMMPS pair styles, fix
|
This package provides acceleration of various LAMMPS pair styles, fix
|
||||||
styles, compute styles, and long-range Coulombics via PPPM for NVIDIA
|
styles, compute styles, and long-range Coulombics via PPPM for NVIDIA
|
||||||
GPUs.
|
GPUs.
|
||||||
|
|
@ -1409,20 +1341,6 @@ calculating x-ray and electron diffraction intensities based on
|
||||||
kinematic diffraction theory. See src/USER-DIFFRACTION/README for
|
kinematic diffraction theory. See src/USER-DIFFRACTION/README for
|
||||||
more details.
|
more details.
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: "compute saed"_compute_saed.html, "compute
|
Supporting info: "compute saed"_compute_saed.html, "compute
|
||||||
xrd"_compute_xrd.html, "fix saed.vtk"_fix_saed_vtk.html,
|
xrd"_compute_xrd.html, "fix saed.vtk"_fix_saed_vtk.html,
|
||||||
examples/USER/diffraction
|
examples/USER/diffraction
|
||||||
|
|
@ -1441,20 +1359,6 @@ conditions. The DPD equations of motion are integrated efficiently
|
||||||
through the Shardlow splitting algorithm. See src/USER-DPD/README for
|
through the Shardlow splitting algorithm. See src/USER-DPD/README for
|
||||||
more details.
|
more details.
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: /src/USER-DPD/README, "compute dpd"_compute_dpd.html
|
Supporting info: /src/USER-DPD/README, "compute dpd"_compute_dpd.html
|
||||||
"compute dpd/atom"_compute_dpd_atom.html
|
"compute dpd/atom"_compute_dpd_atom.html
|
||||||
"fix eos/cv"_fix_eos_table.html "fix eos/table"_fix_eos_table.html
|
"fix eos/cv"_fix_eos_table.html "fix eos/table"_fix_eos_table.html
|
||||||
|
|
@ -1479,20 +1383,6 @@ and pair styles for this purpose. See "Section howto
|
||||||
package. See src/USER-DRUDE/README for additional details. There are
|
package. See src/USER-DRUDE/README for additional details. There are
|
||||||
auxiliary tools for using this package in tools/drude.
|
auxiliary tools for using this package in tools/drude.
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: "Section howto 6.27"_Section_howto.html#howto_27,
|
Supporting info: "Section howto 6.27"_Section_howto.html#howto_27,
|
||||||
src/USER-DRUDE/README, "fix drude"_fix_drude.html, "fix
|
src/USER-DRUDE/README, "fix drude"_fix_drude.html, "fix
|
||||||
drude/transform/*"_fix_drude_transform.html, "compute
|
drude/transform/*"_fix_drude_transform.html, "compute
|
||||||
|
|
@ -1516,25 +1406,6 @@ in 2007. See src/USER-EFF/README for more details. There are
|
||||||
auxiliary tools for using this package in tools/eff; see its README
|
auxiliary tools for using this package in tools/eff; see its README
|
||||||
file.
|
file.
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: "atom_style electron"_atom_style.html, "compute
|
|
||||||
temp/eff"_compute_temp_eff.html, "fix
|
|
||||||
langevin/eff"_fix_langevin_eff.html, "fix nve/eff"_fix_nve_eff.html,
|
|
||||||
"pair eff/cut"_pair_eff.html, examples/USER/eff, tools/eff
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
Author: Andres Jaramillo-Botero at CalTech (ajaramil at
|
Author: Andres Jaramillo-Botero at CalTech (ajaramil at
|
||||||
|
|
@ -1551,20 +1422,6 @@ which have a "soft" in their style name. See src/USER-FEP/README for
|
||||||
more details. There are auxiliary tools for using this package in
|
more details. There are auxiliary tools for using this package in
|
||||||
tools/fep; see its README file.
|
tools/fep; see its README file.
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: src/USER-FEP/README, "fix
|
Supporting info: src/USER-FEP/README, "fix
|
||||||
adapt/fep"_fix_adapt_fep.html, "compute fep"_compute_fep.html,
|
adapt/fep"_fix_adapt_fep.html, "compute fep"_compute_fep.html,
|
||||||
"pair_style */soft"_pair_lj_soft.html, examples/USER/fep
|
"pair_style */soft"_pair_lj_soft.html, examples/USER/fep
|
||||||
|
|
@ -1586,22 +1443,6 @@ for more details.
|
||||||
|
|
||||||
:link(HDF5,http://www.hdfgroup.org/HDF5/)
|
:link(HDF5,http://www.hdfgroup.org/HDF5/)
|
||||||
|
|
||||||
To build LAMMPS with this package ...
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: src/USER-H5MD/README, lib/h5md/README, "dump
|
Supporting info: src/USER-H5MD/README, lib/h5md/README, "dump
|
||||||
h5md"_dump_h5md.html
|
h5md"_dump_h5md.html
|
||||||
|
|
||||||
|
|
@ -1622,20 +1463,6 @@ this package. Also see src/USER-INTEL/README for more details. See
|
||||||
the KOKKOS, OPT, and USER-OMP packages, which also have CPU and
|
the KOKKOS, OPT, and USER-OMP packages, which also have CPU and
|
||||||
Phi-enabled styles.
|
Phi-enabled styles.
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: examples/accelerate, src/USER-INTEL/TEST
|
Supporting info: examples/accelerate, src/USER-INTEL/TEST
|
||||||
|
|
||||||
"Section_accelerate"_Section_accelerate.html#acc_9
|
"Section_accelerate"_Section_accelerate.html#acc_9
|
||||||
|
|
@ -1668,27 +1495,6 @@ Examples:
|
||||||
|
|
||||||
USER-LB package :link(USER-LB),h5
|
USER-LB package :link(USER-LB),h5
|
||||||
|
|
||||||
Contents: A "fix atc"_fix_atc.html command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: "fix atc"_fix_atc.html, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
This package contains a LAMMPS implementation of a background
|
This package contains a LAMMPS implementation of a background
|
||||||
|
|
@ -1709,27 +1515,6 @@ Examples: examples/USER/lb
|
||||||
|
|
||||||
USER-MGPT package :link(USER-MGPT),h5
|
USER-MGPT package :link(USER-MGPT),h5
|
||||||
|
|
||||||
Contents: A "fix atc"_fix_atc.html command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: "fix atc"_fix_atc.html, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
This package contains a fast implementation for LAMMPS of
|
This package contains a fast implementation for LAMMPS of
|
||||||
|
|
@ -1762,27 +1547,6 @@ Examples: examples/USER/mgpt
|
||||||
|
|
||||||
USER-MISC package :link(USER-MISC),h5
|
USER-MISC package :link(USER-MISC),h5
|
||||||
|
|
||||||
Contents: A "fix atc"_fix_atc.html command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: "fix atc"_fix_atc.html, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
The files in this package are a potpourri of (mostly) unrelated
|
The files in this package are a potpourri of (mostly) unrelated
|
||||||
|
|
@ -1810,27 +1574,6 @@ Examples: examples/USER/misc
|
||||||
|
|
||||||
USER-MOLFILE package :link(USER-MOLFILE),h5
|
USER-MOLFILE package :link(USER-MOLFILE),h5
|
||||||
|
|
||||||
Contents: A "fix atc"_fix_atc.html command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: "fix atc"_fix_atc.html, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
This package contains a dump molfile command which uses molfile
|
This package contains a dump molfile command which uses molfile
|
||||||
|
|
@ -1857,27 +1600,6 @@ The person who created this package is Axel Kohlmeyer at Temple U
|
||||||
|
|
||||||
USER-OMP package :link(USER-OMP),h5
|
USER-OMP package :link(USER-OMP),h5
|
||||||
|
|
||||||
Contents: A "fix atc"_fix_atc.html command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: "fix atc"_fix_atc.html, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
This package provides OpenMP multi-threading support and
|
This package provides OpenMP multi-threading support and
|
||||||
|
|
@ -1903,27 +1625,6 @@ Examples: examples/accelerate, bench/KEPLER
|
||||||
|
|
||||||
USER-PHONON package :link(USER-PHONON),h5
|
USER-PHONON package :link(USER-PHONON),h5
|
||||||
|
|
||||||
Contents: A "fix atc"_fix_atc.html command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: "fix atc"_fix_atc.html, examples/USER/atc
|
|
||||||
|
|
||||||
This package contains a fix phonon command that calculates dynamical
|
This package contains a fix phonon command that calculates dynamical
|
||||||
matrices, which can then be used to compute phonon dispersion
|
matrices, which can then be used to compute phonon dispersion
|
||||||
relations, directly from molecular dynamics simulations.
|
relations, directly from molecular dynamics simulations.
|
||||||
|
|
@ -1942,27 +1643,6 @@ Examples: examples/USER/phonon
|
||||||
|
|
||||||
USER-QMMM package :link(USER-QMMM),h5
|
USER-QMMM package :link(USER-QMMM),h5
|
||||||
|
|
||||||
Contents: A "fix atc"_fix_atc.html command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: "fix atc"_fix_atc.html, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
This package provides a fix qmmm command which allows LAMMPS to be
|
This package provides a fix qmmm command which allows LAMMPS to be
|
||||||
|
|
@ -1990,27 +1670,6 @@ The person who created this package is Axel Kohlmeyer at Temple U
|
||||||
|
|
||||||
USER-QTB package :link(USER-QTB),h5
|
USER-QTB package :link(USER-QTB),h5
|
||||||
|
|
||||||
Contents: A "fix atc"_fix_atc.html command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: "fix atc"_fix_atc.html, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
This package provides a self-consistent quantum treatment of the
|
This package provides a self-consistent quantum treatment of the
|
||||||
|
|
@ -2042,27 +1701,6 @@ Examples: examples/USER/qtb
|
||||||
|
|
||||||
USER-QUIP package :link(USER-QUIP),h5
|
USER-QUIP package :link(USER-QUIP),h5
|
||||||
|
|
||||||
Contents: A "fix atc"_fix_atc.html command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: "fix atc"_fix_atc.html, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
Examples: examples/USER/quip
|
Examples: examples/USER/quip
|
||||||
|
|
@ -2071,27 +1709,6 @@ Examples: examples/USER/quip
|
||||||
|
|
||||||
USER-REAXC package :link(USER-REAXC),h5
|
USER-REAXC package :link(USER-REAXC),h5
|
||||||
|
|
||||||
Contents: A "fix atc"_fix_atc.html command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: "fix atc"_fix_atc.html, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
This package contains a implementation for LAMMPS of the ReaxFF force
|
This package contains a implementation for LAMMPS of the ReaxFF force
|
||||||
|
|
@ -2131,27 +1748,6 @@ Examples: examples/reax
|
||||||
|
|
||||||
USER-SMD package :link(USER-SMD),h5
|
USER-SMD package :link(USER-SMD),h5
|
||||||
|
|
||||||
Contents: A "fix atc"_fix_atc.html command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: "fix atc"_fix_atc.html, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
This package implements smoothed Mach dynamics (SMD) in
|
This package implements smoothed Mach dynamics (SMD) in
|
||||||
|
|
@ -2187,27 +1783,6 @@ Examples: examples/USER/smd
|
||||||
|
|
||||||
USER-SMTBQ package :link(USER-SMTBQ),h5
|
USER-SMTBQ package :link(USER-SMTBQ),h5
|
||||||
|
|
||||||
Contents: A "fix atc"_fix_atc.html command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: "fix atc"_fix_atc.html, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
This package implements the Second Moment Tight Binding - QEq (SMTB-Q)
|
This package implements the Second Moment Tight Binding - QEq (SMTB-Q)
|
||||||
|
|
@ -2231,27 +1806,6 @@ Examples: examples/USER/smtbq
|
||||||
|
|
||||||
USER-SPH package :link(USER-SPH),h5
|
USER-SPH package :link(USER-SPH),h5
|
||||||
|
|
||||||
Contents: A "fix atc"_fix_atc.html command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: "fix atc"_fix_atc.html, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
This package implements smoothed particle hydrodynamics (SPH) in
|
This package implements smoothed particle hydrodynamics (SPH) in
|
||||||
|
|
@ -2285,27 +1839,6 @@ Examples: examples/USER/sph
|
||||||
|
|
||||||
USER-TALLY package :link(USER-TALLY),h5
|
USER-TALLY package :link(USER-TALLY),h5
|
||||||
|
|
||||||
Contents: A "fix atc"_fix_atc.html command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: "fix atc"_fix_atc.html, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
Examples: examples/USER/tally
|
Examples: examples/USER/tally
|
||||||
|
|
@ -2314,25 +1847,3 @@ Examples: examples/USER/tally
|
||||||
|
|
||||||
USER-VTK package :link(USER-VTK),h5
|
USER-VTK package :link(USER-VTK),h5
|
||||||
|
|
||||||
Contents: A "fix atc"_fix_atc.html command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p atc -a machine :pre
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine :pre
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine :pre
|
|
||||||
|
|
||||||
Supporting info: "fix atc"_fix_atc.html, examples/USER/atc
|
|
||||||
|
|
||||||
Examples: examples/USER/tally
|
|
||||||
|
|
|
||||||
|
|
@ -5,8 +5,8 @@
|
||||||
LAMMPS Documentation
|
LAMMPS Documentation
|
||||||
====================
|
====================
|
||||||
|
|
||||||
30 Apr 2016 version
|
3 May 2016 version
|
||||||
-------------------
|
------------------
|
||||||
|
|
||||||
Version info:
|
Version info:
|
||||||
-------------
|
-------------
|
||||||
|
|
|
||||||
|
|
@ -1692,28 +1692,6 @@ calculation. See src/USER-AWPMD/README for more details.
|
||||||
|
|
||||||
To build LAMMPS with this package ...
|
To build LAMMPS with this package ...
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: src/USER-AWPMD/README, :doc:`fix awpmd/cut <pair_awpmd_cut>`, examples/USER/awpmd
|
Supporting info: src/USER-AWPMD/README, :doc:`fix awpmd/cut <pair_awpmd_cut>`, examples/USER/awpmd
|
||||||
|
|
||||||
Author: Ilya Valuev at the JIHT in Russia (valuev at
|
Author: Ilya Valuev at the JIHT in Russia (valuev at
|
||||||
|
|
@ -1735,28 +1713,6 @@ grained parametrization of Shinoda, DeVane, Klein, Mol Sim, 33, 27
|
||||||
lipids and charged amino acids. See src/USER-CG-CMM/README for more
|
lipids and charged amino acids. See src/USER-CG-CMM/README for more
|
||||||
details.
|
details.
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: src/USER-CG-CMM/README, :doc:`pair lj/sdk <pair_sdk>`,
|
Supporting info: src/USER-CG-CMM/README, :doc:`pair lj/sdk <pair_sdk>`,
|
||||||
:doc:`pair lj/sdk/coul/long <pair_sdk>`, :doc:`angle sdk <angle_sdk>`,
|
:doc:`pair lj/sdk/coul/long <pair_sdk>`, :doc:`angle sdk <angle_sdk>`,
|
||||||
examples/USER/cg-cmm
|
examples/USER/cg-cmm
|
||||||
|
|
@ -1779,30 +1735,6 @@ Sampling and Restraints. This package implements a :doc:`fix colvars <fix_colva
|
||||||
can perform those kinds of simulations. See src/USER-COLVARS/README
|
can perform those kinds of simulations. See src/USER-COLVARS/README
|
||||||
for more details.
|
for more details.
|
||||||
|
|
||||||
To build LAMMPS with this package ...
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
`doc/PDF/colvars-refman-lammps.pdf <PDF/colvars-refman-lammps.pdf>`_,
|
`doc/PDF/colvars-refman-lammps.pdf <PDF/colvars-refman-lammps.pdf>`_,
|
||||||
src/USER-COLVARS/README, lib/colvars/README, :doc:`fix colvars <fix_colvars>`, examples/USER/colvars
|
src/USER-COLVARS/README, lib/colvars/README, :doc:`fix colvars <fix_colvars>`, examples/USER/colvars
|
||||||
|
|
@ -1822,37 +1754,6 @@ have questions.
|
||||||
USER-CUDA package
|
USER-CUDA package
|
||||||
^^^^^^^^^^^^^^^^^
|
^^^^^^^^^^^^^^^^^
|
||||||
|
|
||||||
Contents: A :doc:`fix atc <fix_atc>` command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To build LAMMPS with this package ...
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: :doc:`fix atc <fix_atc>`, examples/USER/atc
|
|
||||||
|
|
||||||
This package provides acceleration of various LAMMPS pair styles, fix
|
This package provides acceleration of various LAMMPS pair styles, fix
|
||||||
styles, compute styles, and long-range Coulombics via PPPM for NVIDIA
|
styles, compute styles, and long-range Coulombics via PPPM for NVIDIA
|
||||||
GPUs.
|
GPUs.
|
||||||
|
|
@ -1889,28 +1790,6 @@ calculating x-ray and electron diffraction intensities based on
|
||||||
kinematic diffraction theory. See src/USER-DIFFRACTION/README for
|
kinematic diffraction theory. See src/USER-DIFFRACTION/README for
|
||||||
more details.
|
more details.
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: :doc:`compute saed <compute_saed>`, :doc:`compute xrd <compute_xrd>`, :doc:`fix saed.vtk <fix_saed_vtk>`,
|
Supporting info: :doc:`compute saed <compute_saed>`, :doc:`compute xrd <compute_xrd>`, :doc:`fix saed.vtk <fix_saed_vtk>`,
|
||||||
examples/USER/diffraction
|
examples/USER/diffraction
|
||||||
|
|
||||||
|
|
@ -1933,28 +1812,6 @@ conditions. The DPD equations of motion are integrated efficiently
|
||||||
through the Shardlow splitting algorithm. See src/USER-DPD/README for
|
through the Shardlow splitting algorithm. See src/USER-DPD/README for
|
||||||
more details.
|
more details.
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: /src/USER-DPD/README, :doc:`compute dpd <compute_dpd>`
|
Supporting info: /src/USER-DPD/README, :doc:`compute dpd <compute_dpd>`
|
||||||
:doc:`compute dpd/atom <compute_dpd_atom>`
|
:doc:`compute dpd/atom <compute_dpd_atom>`
|
||||||
:doc:`fix eos/cv <fix_eos_table>` :doc:`fix eos/table <fix_eos_table>`
|
:doc:`fix eos/cv <fix_eos_table>` :doc:`fix eos/table <fix_eos_table>`
|
||||||
|
|
@ -1983,28 +1840,6 @@ and pair styles for this purpose. See :ref:`Section howto 6.27 <howto_27>` for
|
||||||
package. See src/USER-DRUDE/README for additional details. There are
|
package. See src/USER-DRUDE/README for additional details. There are
|
||||||
auxiliary tools for using this package in tools/drude.
|
auxiliary tools for using this package in tools/drude.
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: :ref:`Section howto 6.27 <howto_27>`,
|
Supporting info: :ref:`Section howto 6.27 <howto_27>`,
|
||||||
src/USER-DRUDE/README, :doc:`fix drude <fix_drude>`, :doc:`fix drude/transform/* <fix_drude_transform>`, :doc:`compute temp/drude <compute_temp_drude>`, :doc:`pair thole <pair_thole>`,
|
src/USER-DRUDE/README, :doc:`fix drude <fix_drude>`, :doc:`fix drude/transform/* <fix_drude_transform>`, :doc:`compute temp/drude <compute_temp_drude>`, :doc:`pair thole <pair_thole>`,
|
||||||
:doc:`pair lj/cut/thole/long <pair_thole>`, examples/USER/drude,
|
:doc:`pair lj/cut/thole/long <pair_thole>`, examples/USER/drude,
|
||||||
|
|
@ -2031,31 +1866,6 @@ in 2007. See src/USER-EFF/README for more details. There are
|
||||||
auxiliary tools for using this package in tools/eff; see its README
|
auxiliary tools for using this package in tools/eff; see its README
|
||||||
file.
|
file.
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: :doc:`atom_style electron <atom_style>`, :doc:`compute temp/eff <compute_temp_eff>`, :doc:`fix langevin/eff <fix_langevin_eff>`, :doc:`fix nve/eff <fix_nve_eff>`,
|
|
||||||
:doc:`pair eff/cut <pair_eff>`, examples/USER/eff, tools/eff
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
Author: Andres Jaramillo-Botero at CalTech (ajaramil at
|
Author: Andres Jaramillo-Botero at CalTech (ajaramil at
|
||||||
|
|
@ -2076,28 +1886,6 @@ which have a "soft" in their style name. See src/USER-FEP/README for
|
||||||
more details. There are auxiliary tools for using this package in
|
more details. There are auxiliary tools for using this package in
|
||||||
tools/fep; see its README file.
|
tools/fep; see its README file.
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: src/USER-FEP/README, :doc:`fix adapt/fep <fix_adapt_fep>`, :doc:`compute fep <compute_fep>`,
|
Supporting info: src/USER-FEP/README, :doc:`fix adapt/fep <fix_adapt_fep>`, :doc:`compute fep <compute_fep>`,
|
||||||
:doc:`pair_style */soft <pair_lj_soft>`, examples/USER/fep
|
:doc:`pair_style */soft <pair_lj_soft>`, examples/USER/fep
|
||||||
|
|
||||||
|
|
@ -2125,30 +1913,6 @@ for more details.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
To build LAMMPS with this package ...
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: src/USER-H5MD/README, lib/h5md/README, :doc:`dump h5md <dump_h5md>`
|
Supporting info: src/USER-H5MD/README, lib/h5md/README, :doc:`dump h5md <dump_h5md>`
|
||||||
|
|
||||||
Author: Pierre de Buyl at KU Leuven (see http://pdebuyl.be) created
|
Author: Pierre de Buyl at KU Leuven (see http://pdebuyl.be) created
|
||||||
|
|
@ -2172,28 +1936,6 @@ this package. Also see src/USER-INTEL/README for more details. See
|
||||||
the KOKKOS, OPT, and USER-OMP packages, which also have CPU and
|
the KOKKOS, OPT, and USER-OMP packages, which also have CPU and
|
||||||
Phi-enabled styles.
|
Phi-enabled styles.
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: examples/accelerate, src/USER-INTEL/TEST
|
Supporting info: examples/accelerate, src/USER-INTEL/TEST
|
||||||
|
|
||||||
:ref:`Section_accelerate <acc_9>`
|
:ref:`Section_accelerate <acc_9>`
|
||||||
|
|
@ -2233,35 +1975,6 @@ Examples:
|
||||||
USER-LB package
|
USER-LB package
|
||||||
^^^^^^^^^^^^^^^
|
^^^^^^^^^^^^^^^
|
||||||
|
|
||||||
Contents: A :doc:`fix atc <fix_atc>` command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: :doc:`fix atc <fix_atc>`, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
This package contains a LAMMPS implementation of a background
|
This package contains a LAMMPS implementation of a background
|
||||||
|
|
@ -2287,35 +2000,6 @@ Examples: examples/USER/lb
|
||||||
USER-MGPT package
|
USER-MGPT package
|
||||||
^^^^^^^^^^^^^^^^^
|
^^^^^^^^^^^^^^^^^
|
||||||
|
|
||||||
Contents: A :doc:`fix atc <fix_atc>` command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: :doc:`fix atc <fix_atc>`, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
This package contains a fast implementation for LAMMPS of
|
This package contains a fast implementation for LAMMPS of
|
||||||
|
|
@ -2353,35 +2037,6 @@ Examples: examples/USER/mgpt
|
||||||
USER-MISC package
|
USER-MISC package
|
||||||
^^^^^^^^^^^^^^^^^
|
^^^^^^^^^^^^^^^^^
|
||||||
|
|
||||||
Contents: A :doc:`fix atc <fix_atc>` command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: :doc:`fix atc <fix_atc>`, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
The files in this package are a potpourri of (mostly) unrelated
|
The files in this package are a potpourri of (mostly) unrelated
|
||||||
|
|
@ -2414,35 +2069,6 @@ Examples: examples/USER/misc
|
||||||
USER-MOLFILE package
|
USER-MOLFILE package
|
||||||
^^^^^^^^^^^^^^^^^^^^
|
^^^^^^^^^^^^^^^^^^^^
|
||||||
|
|
||||||
Contents: A :doc:`fix atc <fix_atc>` command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: :doc:`fix atc <fix_atc>`, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
This package contains a dump molfile command which uses molfile
|
This package contains a dump molfile command which uses molfile
|
||||||
|
|
@ -2474,35 +2100,6 @@ The person who created this package is Axel Kohlmeyer at Temple U
|
||||||
USER-OMP package
|
USER-OMP package
|
||||||
^^^^^^^^^^^^^^^^
|
^^^^^^^^^^^^^^^^
|
||||||
|
|
||||||
Contents: A :doc:`fix atc <fix_atc>` command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: :doc:`fix atc <fix_atc>`, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
This package provides OpenMP multi-threading support and
|
This package provides OpenMP multi-threading support and
|
||||||
|
|
@ -2533,35 +2130,6 @@ Examples: examples/accelerate, bench/KEPLER
|
||||||
USER-PHONON package
|
USER-PHONON package
|
||||||
^^^^^^^^^^^^^^^^^^^
|
^^^^^^^^^^^^^^^^^^^
|
||||||
|
|
||||||
Contents: A :doc:`fix atc <fix_atc>` command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: :doc:`fix atc <fix_atc>`, examples/USER/atc
|
|
||||||
|
|
||||||
This package contains a fix phonon command that calculates dynamical
|
This package contains a fix phonon command that calculates dynamical
|
||||||
matrices, which can then be used to compute phonon dispersion
|
matrices, which can then be used to compute phonon dispersion
|
||||||
relations, directly from molecular dynamics simulations.
|
relations, directly from molecular dynamics simulations.
|
||||||
|
|
@ -2585,35 +2153,6 @@ Examples: examples/USER/phonon
|
||||||
USER-QMMM package
|
USER-QMMM package
|
||||||
^^^^^^^^^^^^^^^^^
|
^^^^^^^^^^^^^^^^^
|
||||||
|
|
||||||
Contents: A :doc:`fix atc <fix_atc>` command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: :doc:`fix atc <fix_atc>`, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
This package provides a fix qmmm command which allows LAMMPS to be
|
This package provides a fix qmmm command which allows LAMMPS to be
|
||||||
|
|
@ -2648,35 +2187,6 @@ The person who created this package is Axel Kohlmeyer at Temple U
|
||||||
USER-QTB package
|
USER-QTB package
|
||||||
^^^^^^^^^^^^^^^^
|
^^^^^^^^^^^^^^^^
|
||||||
|
|
||||||
Contents: A :doc:`fix atc <fix_atc>` command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: :doc:`fix atc <fix_atc>`, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
This package provides a self-consistent quantum treatment of the
|
This package provides a self-consistent quantum treatment of the
|
||||||
|
|
@ -2713,35 +2223,6 @@ Examples: examples/USER/qtb
|
||||||
USER-QUIP package
|
USER-QUIP package
|
||||||
^^^^^^^^^^^^^^^^^
|
^^^^^^^^^^^^^^^^^
|
||||||
|
|
||||||
Contents: A :doc:`fix atc <fix_atc>` command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: :doc:`fix atc <fix_atc>`, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
Examples: examples/USER/quip
|
Examples: examples/USER/quip
|
||||||
|
|
@ -2755,35 +2236,6 @@ Examples: examples/USER/quip
|
||||||
USER-REAXC package
|
USER-REAXC package
|
||||||
^^^^^^^^^^^^^^^^^^
|
^^^^^^^^^^^^^^^^^^
|
||||||
|
|
||||||
Contents: A :doc:`fix atc <fix_atc>` command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: :doc:`fix atc <fix_atc>`, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
This package contains a implementation for LAMMPS of the ReaxFF force
|
This package contains a implementation for LAMMPS of the ReaxFF force
|
||||||
|
|
@ -2828,35 +2280,6 @@ Examples: examples/reax
|
||||||
USER-SMD package
|
USER-SMD package
|
||||||
^^^^^^^^^^^^^^^^
|
^^^^^^^^^^^^^^^^
|
||||||
|
|
||||||
Contents: A :doc:`fix atc <fix_atc>` command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: :doc:`fix atc <fix_atc>`, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
This package implements smoothed Mach dynamics (SMD) in
|
This package implements smoothed Mach dynamics (SMD) in
|
||||||
|
|
@ -2897,35 +2320,6 @@ Examples: examples/USER/smd
|
||||||
USER-SMTBQ package
|
USER-SMTBQ package
|
||||||
^^^^^^^^^^^^^^^^^^
|
^^^^^^^^^^^^^^^^^^
|
||||||
|
|
||||||
Contents: A :doc:`fix atc <fix_atc>` command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: :doc:`fix atc <fix_atc>`, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
This package implements the Second Moment Tight Binding - QEq (SMTB-Q)
|
This package implements the Second Moment Tight Binding - QEq (SMTB-Q)
|
||||||
|
|
@ -2954,35 +2348,6 @@ Examples: examples/USER/smtbq
|
||||||
USER-SPH package
|
USER-SPH package
|
||||||
^^^^^^^^^^^^^^^^
|
^^^^^^^^^^^^^^^^
|
||||||
|
|
||||||
Contents: A :doc:`fix atc <fix_atc>` command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: :doc:`fix atc <fix_atc>`, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
This package implements smoothed particle hydrodynamics (SPH) in
|
This package implements smoothed particle hydrodynamics (SPH) in
|
||||||
|
|
@ -3021,35 +2386,6 @@ Examples: examples/USER/sph
|
||||||
USER-TALLY package
|
USER-TALLY package
|
||||||
^^^^^^^^^^^^^^^^^^
|
^^^^^^^^^^^^^^^^^^
|
||||||
|
|
||||||
Contents: A :doc:`fix atc <fix_atc>` command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: :doc:`fix atc <fix_atc>`, examples/USER/atc
|
|
||||||
|
|
||||||
Supporting info:
|
Supporting info:
|
||||||
|
|
||||||
Examples: examples/USER/tally
|
Examples: examples/USER/tally
|
||||||
|
|
@ -3063,37 +2399,6 @@ Examples: examples/USER/tally
|
||||||
USER-VTK package
|
USER-VTK package
|
||||||
^^^^^^^^^^^^^^^^
|
^^^^^^^^^^^^^^^^
|
||||||
|
|
||||||
Contents: A :doc:`fix atc <fix_atc>` command (atoms to continuum) to
|
|
||||||
either couple of MD with FE-based physics surrogates or on-the-fly
|
|
||||||
post-processing of atomic information to continuum fields. See
|
|
||||||
src/USER-ATC/README for more details.
|
|
||||||
|
|
||||||
To install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make yes-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p atc -a machine
|
|
||||||
|
|
||||||
To un-install via make or Make.py:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make no-user-atc
|
|
||||||
make machine
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p ^atc -a machine
|
|
||||||
|
|
||||||
Supporting info: :doc:`fix atc <fix_atc>`, examples/USER/atc
|
|
||||||
|
|
||||||
Examples: examples/USER/tally
|
|
||||||
|
|
||||||
|
|
||||||
.. _lws: http://lammps.sandia.gov
|
.. _lws: http://lammps.sandia.gov
|
||||||
.. _ld: Manual.html
|
.. _ld: Manual.html
|
||||||
|
|
|
||||||
File diff suppressed because one or more lines are too long
Loading…
Reference in New Issue