forked from lijiext/lammps
Updated HTML after latest tool changes and corrections
This commit is contained in:
Richard Berger
parent
3c88fa1436
commit
df304f8ca1
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@ -72,7 +72,8 @@
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<ul>
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<p class="caption"><span class="caption-text">User Documentation</span></p>
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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@ -87,6 +88,18 @@
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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</ul>
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<p class="caption"><span class="caption-text">Index</span></p>
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
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<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
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<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
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</ul>
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@ -194,7 +207,8 @@ we can improve the LAMMPS documentation.</p>
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it gives quick access to documentation for all LAMMPS commands.</p>
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<p><a class="reference external" href="Manual.pdf">PDF file</a> of the entire manual, generated by
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<a class="reference external" href="http://freecode.com/projects/htmldoc">htmldoc</a></p>
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<div class="toctree-wrapper compound">
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<div class="toctree-wrapper compound" id="userdoc">
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<p class="caption"><span class="caption-text">User Documentation</span></p>
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a><ul>
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<li class="toctree-l2"><a class="reference internal" href="Section_intro.html#what-is-lammps">1.1. What is LAMMPS</a></li>
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@ -358,6 +372,8 @@ it gives quick access to documentation for all LAMMPS commands.</p>
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</li>
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</ul>
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</div>
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<div class="toctree-wrapper compound" id="index">
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</div>
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</div>
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</div>
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<div class="section" id="indices-and-tables">
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@ -33,7 +33,7 @@
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<link rel="top" title="LAMMPS documentation" href="index.html"/>
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<link rel="next" title="6. How-to discussions" href="Section_howto.html"/>
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<link rel="next" title="5.3.1. GPU package" href="accelerate_gpu.html"/>
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<link rel="prev" title="4. Packages" href="Section_packages.html"/>
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@ -73,7 +73,8 @@
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<ul class="current">
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<p class="caption"><span class="caption-text">User Documentation</span></p>
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<ul class="current">
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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@ -82,11 +83,11 @@
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<li class="toctree-l2"><a class="reference internal" href="#measuring-performance">5.1. Measuring performance</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#general-strategies">5.2. General strategies</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#packages-with-optimized-styles">5.3. Packages with optimized styles</a><ul>
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<li class="toctree-l3"><a class="reference internal" href="#gpu-package-with-cuda-and-opencl-support-for-nvidia-gpus-and-others">5.3.1. <code class="docutils literal"><span class="pre">GPU</span> <span class="pre">Package</span></code> with CUDA and OpenCL support for Nvidia GPUs and others</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#user-intel-package-for-intel-cpus-and-intel-xeon-phi">5.3.2. <code class="docutils literal"><span class="pre">USER-INTEL</span> <span class="pre">Package</span></code> for Intel CPUs and Intel Xeon Phi</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#kokkos-package-for-nvidia-gpus-intel-xeon-phi-and-openmp-threading">5.3.3. <code class="docutils literal"><span class="pre">KOKKOS</span> <span class="pre">Package</span></code> for Nvidia GPUs, Intel Xeon Phi, and OpenMP threading</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#user-omp-package-for-openmp-threading-and-generic-cpu-optimizations">5.3.4. <code class="docutils literal"><span class="pre">USER-OMP</span> <span class="pre">Package</span></code> for OpenMP threading and generic CPU optimizations</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#opt-package-generic-cpu-optimizations">5.3.5. <code class="docutils literal"><span class="pre">OPT</span> <span class="pre">Package</span></code> generic CPU optimizations</a></li>
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<li class="toctree-l3"><a class="reference internal" href="accelerate_gpu.html">5.3.1. GPU package</a></li>
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<li class="toctree-l3"><a class="reference internal" href="accelerate_intel.html">5.3.2. USER-INTEL package</a></li>
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<li class="toctree-l3"><a class="reference internal" href="accelerate_kokkos.html">5.3.3. KOKKOS package</a></li>
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<li class="toctree-l3"><a class="reference internal" href="accelerate_omp.html">5.3.4. USER-OMP package</a></li>
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<li class="toctree-l3"><a class="reference internal" href="accelerate_opt.html">5.3.5. OPT package</a></li>
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</ul>
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</li>
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<li class="toctree-l2"><a class="reference internal" href="#comparison-of-various-accelerator-packages">5.4. Comparison of various accelerator packages</a></li>
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@ -101,6 +102,18 @@
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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</ul>
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<p class="caption"><span class="caption-text">Index</span></p>
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
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<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
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<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
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</ul>
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@ -137,7 +150,7 @@
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<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
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<a href="Section_howto.html" class="btn btn-neutral float-right" title="6. How-to discussions" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<a href="accelerate_gpu.html" class="btn btn-neutral float-right" title="5.3.1. GPU package" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<a href="Section_packages.html" class="btn btn-neutral" title="4. Packages" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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@ -281,20 +294,31 @@ coprocessors.</p>
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overview of packages is give in <a class="reference internal" href="Section_packages.html"><span class="doc">Section packages</span></a>.</p>
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<p>These are the accelerator packages
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currently in LAMMPS, either as standard or user packages:</p>
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<div class="section" id="gpu-package-with-cuda-and-opencl-support-for-nvidia-gpus-and-others">
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<h3>5.3.1. <a class="reference internal" href="accelerate_gpu.html"><span class="doc">GPU Package</span></a> with CUDA and OpenCL support for Nvidia GPUs and others</h3>
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<table border="1" class="docutils">
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<colgroup>
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<col width="46%" />
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<col width="54%" />
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</colgroup>
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<tbody valign="top">
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<tr class="row-odd"><td><a class="reference internal" href="accelerate_gpu.html"><span class="doc">GPU Package</span></a></td>
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<td>for NVIDIA GPUs as well as OpenCL support</td>
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</tr>
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<tr class="row-even"><td><a class="reference internal" href="accelerate_intel.html"><span class="doc">USER-INTEL Package</span></a></td>
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<td>for Intel CPUs and Intel Xeon Phi</td>
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</tr>
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<tr class="row-odd"><td><a class="reference internal" href="accelerate_kokkos.html"><span class="doc">KOKKOS Package</span></a></td>
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<td>for Nvidia GPUs, Intel Xeon Phi, and OpenMP threading</td>
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</tr>
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<tr class="row-even"><td><a class="reference internal" href="accelerate_omp.html"><span class="doc">USER-OMP Package</span></a></td>
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<td>for OpenMP threading and generic CPU optimizations</td>
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</tr>
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<tr class="row-odd"><td><a class="reference internal" href="accelerate_opt.html"><span class="doc">OPT Package</span></a></td>
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<td>generic CPU optimizations</td>
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</tr>
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</tbody>
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</table>
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<div class="toctree-wrapper compound">
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</div>
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<div class="section" id="user-intel-package-for-intel-cpus-and-intel-xeon-phi">
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<h3>5.3.2. <a class="reference internal" href="accelerate_intel.html"><span class="doc">USER-INTEL Package</span></a> for Intel CPUs and Intel Xeon Phi</h3>
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</div>
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<div class="section" id="kokkos-package-for-nvidia-gpus-intel-xeon-phi-and-openmp-threading">
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<h3>5.3.3. <a class="reference internal" href="accelerate_kokkos.html"><span class="doc">KOKKOS Package</span></a> for Nvidia GPUs, Intel Xeon Phi, and OpenMP threading</h3>
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</div>
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<div class="section" id="user-omp-package-for-openmp-threading-and-generic-cpu-optimizations">
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<h3>5.3.4. <a class="reference internal" href="accelerate_omp.html"><span class="doc">USER-OMP Package</span></a> for OpenMP threading and generic CPU optimizations</h3>
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</div>
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<div class="section" id="opt-package-generic-cpu-optimizations">
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<h3>5.3.5. <a class="reference internal" href="accelerate_opt.html"><span class="doc">OPT Package</span></a> generic CPU optimizations</h3>
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<p>Inverting this list, LAMMPS currently has acceleration support for
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three kinds of hardware, via the listed packages:</p>
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<table border="1" class="docutils">
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@ -455,7 +479,6 @@ CPU.</li>
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</ul>
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<hr class="docutils" />
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</div>
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</div>
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<div class="section" id="comparison-of-various-accelerator-packages">
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<span id="acc-4"></span><h2>5.4. Comparison of various accelerator packages</h2>
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<div class="admonition note">
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@ -523,7 +546,7 @@ exclusion lists, hybrid pair styles, or a triclinic simulation box.</li>
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<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="Section_howto.html" class="btn btn-neutral float-right" title="6. How-to discussions" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<a href="accelerate_gpu.html" class="btn btn-neutral float-right" title="5.3.1. GPU package" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<a href="Section_packages.html" class="btn btn-neutral" title="4. Packages" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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@ -73,7 +73,8 @@
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<ul class="current">
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<p class="caption"><span class="caption-text">User Documentation</span></p>
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<ul class="current">
|
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
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<li class="toctree-l1 current"><a class="current reference internal" href="#">3. Commands</a><ul>
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@ -103,6 +104,18 @@
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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</ul>
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<p class="caption"><span class="caption-text">Index</span></p>
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
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<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
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<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
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</ul>
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<a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">LAMMPS is built with the appropriate package</span></a>.</p>
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<table border="1" class="docutils">
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<colgroup>
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<col width="14%" />
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<col width="15%" />
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<col width="16%" />
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<col width="16%" />
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<col width="16%" />
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<col width="16%" />
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<col width="22%" />
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<col width="15%" />
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<col width="15%" />
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<col width="15%" />
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<col width="20%" />
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</colgroup>
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<tbody valign="top">
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<tr class="row-odd"><td><a class="reference internal" href="fix_adapt_fep.html"><span class="doc">adapt/fep</span></a></td>
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@ -843,18 +856,11 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.</p>
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<td><a class="reference internal" href="fix_smd_move_triangulated_surface.html"><span class="doc">smd/move/triangulated/surface</span></a></td>
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</tr>
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<tr class="row-odd"><td><a class="reference internal" href="fix_smd_setvel.html"><span class="doc">smd/setvel</span></a></td>
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<td><a class="reference internal" href="fix_smd_tlsph_reference_configuration.html"><span class="doc">smd/tlsph/reference/configuration</span></a></td>
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<td><a class="reference internal" href="fix_smd_wall_surface.html"><span class="doc">smd/wall/surface</span></a></td>
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<td><a class="reference internal" href="fix_temp_rescale_eff.html"><span class="doc">temp/rescale/eff</span></a></td>
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<td><a class="reference internal" href="fix_ti_rs.html"><span class="doc">ti/rs</span></a></td>
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<td><a class="reference internal" href="fix_ti_spring.html"><span class="doc">ti/spring</span></a></td>
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</tr>
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<tr class="row-even"><td><a class="reference internal" href="fix_ttm.html"><span class="doc">ttm/mod</span></a></td>
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<td> </td>
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<td> </td>
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<td> </td>
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<td> </td>
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<td> </td>
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<td><a class="reference internal" href="fix_ttm.html"><span class="doc">ttm/mod</span></a></td>
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</tr>
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</tbody>
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</table>
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@ -73,7 +73,8 @@
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<ul class="current">
|
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<p class="caption"><span class="caption-text">User Documentation</span></p>
|
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<ul class="current">
|
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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@ -95,6 +96,18 @@
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</li>
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<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
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<p class="caption"><span class="caption-text">Index</span></p>
|
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<ul>
|
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
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</ul>
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@ -73,7 +73,8 @@
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<ul class="current">
|
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<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
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||||
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|
||||
</ul>
|
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<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
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||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
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<link rel="top" title="LAMMPS documentation" href="index.html"/>
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<ul class="current">
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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|
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<ul>
|
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
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<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
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<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="tutorials.html" class="btn btn-neutral float-right" title="Tutorials" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<link rel="top" title="LAMMPS documentation" href="index.html"/>
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<link rel="next" title="7. Example problems" href="Section_example.html"/>
|
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<link rel="prev" title="5. Accelerating LAMMPS performance" href="Section_accelerate.html"/>
|
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<link rel="prev" title="5.3.5. OPT package" href="accelerate_opt.html"/>
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|
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<ul class="current">
|
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
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</ul>
|
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<p class="caption"><span class="caption-text">Index</span></p>
|
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<ul>
|
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
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<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
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<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
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<a href="Section_accelerate.html" class="btn btn-neutral" title="5. Accelerating LAMMPS performance" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
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<a href="accelerate_opt.html" class="btn btn-neutral" title="5.3.5. OPT package" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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<a href="Section_accelerate.html" class="btn btn-neutral" title="5. Accelerating LAMMPS performance" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
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<a href="accelerate_opt.html" class="btn btn-neutral" title="5.3.5. OPT package" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
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<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1 current"><a class="current reference internal" href="#">1. Introduction</a><ul>
|
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<li class="toctree-l2"><a class="reference internal" href="#what-is-lammps">1.1. What is LAMMPS</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="#lammps-features">1.2. LAMMPS features</a><ul>
|
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|
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
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<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
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<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
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|
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
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<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
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|
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|
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|
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</ul>
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<ul>
|
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
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|
||||
</ul>
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|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
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<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
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|
||||
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|
||||
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|
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<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
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|
||||
</ul>
|
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<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
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|
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<li class="toctree-l1 current"><a class="current reference internal" href="#">2. Getting Started</a><ul>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#what-s-in-the-lammps-distribution">2.1. What’s in the LAMMPS distribution</a></li>
|
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|
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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|
||||
</ul>
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|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -1313,11 +1326,10 @@ with the name of your LAMMPS input script.</li>
|
|||
</ul>
|
||||
<p>For the MPI version, which allows you to run LAMMPS under Windows on
|
||||
multiple processors, follow these steps:</p>
|
||||
<ul class="simple">
|
||||
<li>Download and install
|
||||
<ul>
|
||||
<li><p class="first">Download and install
|
||||
<a class="reference external" href="http://www.mcs.anl.gov/research/projects/mpich2/downloads/index.php?s=downloads">MPICH2</a>
|
||||
for Windows.</li>
|
||||
</ul>
|
||||
for Windows.</p>
|
||||
<p>The LAMMPS Windows installer packages will automatically adjust your
|
||||
path for the default location of this MPI package. After the installation
|
||||
of the MPICH software, it needs to be integrated into the system.
|
||||
|
|
@ -1325,12 +1337,12 @@ For this you need to start a Command Prompt in <em>Administrator Mode</em>
|
|||
(right click on the icon and select it). Change into the MPICH2
|
||||
installation directory, then into the subdirectory <strong>bin</strong> and execute
|
||||
<strong>smpd.exe -install</strong>. Exit the command window.</p>
|
||||
<ul class="simple">
|
||||
<li>Get a new, regular command prompt by going to Start->Run... ,
|
||||
then typing “cmd”.</li>
|
||||
<li>Move to the directory where you have your input file
|
||||
(e.g. by typing: cd “Documents”).</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><p class="first">Get a new, regular command prompt by going to Start->Run... ,
|
||||
then typing “cmd”.</p>
|
||||
</li>
|
||||
<li><p class="first">Move to the directory where you have your input file
|
||||
(e.g. by typing: cd “Documents”).</p>
|
||||
<p>Then type something like this:</p>
|
||||
<pre class="literal-block">
|
||||
mpiexec -localonly 4 lmp_mpi -in in.lj
|
||||
|
|
@ -1339,18 +1351,20 @@ mpiexec -localonly 4 lmp_mpi -in in.lj
|
|||
<pre class="literal-block">
|
||||
mpiexec -np 4 lmp_mpi -in in.lj
|
||||
</pre>
|
||||
<ul class="simple">
|
||||
<li>replacing in.lj with the name of your LAMMPS input script. For the latter
|
||||
case, you may be prompted to enter your password.</li>
|
||||
<li>In this mode, output may not immediately show up on the screen, so if
|
||||
</li>
|
||||
<li><p class="first">replacing in.lj with the name of your LAMMPS input script. For the latter
|
||||
case, you may be prompted to enter your password.</p>
|
||||
</li>
|
||||
<li><p class="first">In this mode, output may not immediately show up on the screen, so if
|
||||
your input script takes a long time to execute, you may need to be
|
||||
patient before the output shows up.</li>
|
||||
</ul>
|
||||
patient before the output shows up.</p>
|
||||
<p>The parallel executable can also run on a single processor by typing
|
||||
something like:</p>
|
||||
<pre class="literal-block">
|
||||
lmp_mpi -in in.lj
|
||||
</pre>
|
||||
</li>
|
||||
</ul>
|
||||
<hr class="docutils" />
|
||||
<p>The screen output from LAMMPS is described in a section below. As it
|
||||
runs, LAMMPS also writes a log.lammps file with the same information.</p>
|
||||
|
|
@ -1802,19 +1816,19 @@ simulation. An example set of statistics is shown here:</p>
|
|||
<span class="mf">97.0</span><span class="o">%</span> <span class="n">CPU</span> <span class="n">use</span> <span class="k">with</span> <span class="mi">4</span> <span class="n">MPI</span> <span class="n">tasks</span> <span class="n">x</span> <span class="n">no</span> <span class="n">OpenMP</span> <span class="n">threads</span>
|
||||
</pre></div>
|
||||
</div>
|
||||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">MPI</span> <span class="n">task</span> <span class="n">timings</span> <span class="n">breakdown</span><span class="p">:</span>
|
||||
<span class="n">Section</span> <span class="o">|</span> <span class="nb">min</span> <span class="n">time</span> <span class="o">|</span> <span class="n">avg</span> <span class="n">time</span> <span class="o">|</span> <span class="nb">max</span> <span class="n">time</span> <span class="o">|%</span><span class="n">varavg</span><span class="o">|</span> <span class="o">%</span><span class="n">total</span>
|
||||
<span class="o">---------------------------------------------------------------</span>
|
||||
<span class="n">Pair</span> <span class="o">|</span> <span class="mf">1.9808</span> <span class="o">|</span> <span class="mf">2.0134</span> <span class="o">|</span> <span class="mf">2.0318</span> <span class="o">|</span> <span class="mf">1.4</span> <span class="o">|</span> <span class="mf">71.60</span>
|
||||
<span class="n">Bond</span> <span class="o">|</span> <span class="mf">0.0021894</span> <span class="o">|</span> <span class="mf">0.0060319</span> <span class="o">|</span> <span class="mf">0.010058</span> <span class="o">|</span> <span class="mf">4.7</span> <span class="o">|</span> <span class="mf">0.21</span>
|
||||
<span class="n">Kspace</span> <span class="o">|</span> <span class="mf">0.3207</span> <span class="o">|</span> <span class="mf">0.3366</span> <span class="o">|</span> <span class="mf">0.36616</span> <span class="o">|</span> <span class="mf">3.1</span> <span class="o">|</span> <span class="mf">11.97</span>
|
||||
<span class="n">Neigh</span> <span class="o">|</span> <span class="mf">0.28411</span> <span class="o">|</span> <span class="mf">0.28464</span> <span class="o">|</span> <span class="mf">0.28516</span> <span class="o">|</span> <span class="mf">0.1</span> <span class="o">|</span> <span class="mf">10.12</span>
|
||||
<span class="n">Comm</span> <span class="o">|</span> <span class="mf">0.075732</span> <span class="o">|</span> <span class="mf">0.077018</span> <span class="o">|</span> <span class="mf">0.07883</span> <span class="o">|</span> <span class="mf">0.4</span> <span class="o">|</span> <span class="mf">2.74</span>
|
||||
<span class="n">Output</span> <span class="o">|</span> <span class="mf">0.00030518</span> <span class="o">|</span> <span class="mf">0.00042665</span> <span class="o">|</span> <span class="mf">0.00078821</span> <span class="o">|</span> <span class="mf">1.0</span> <span class="o">|</span> <span class="mf">0.02</span>
|
||||
<span class="n">Modify</span> <span class="o">|</span> <span class="mf">0.086606</span> <span class="o">|</span> <span class="mf">0.086631</span> <span class="o">|</span> <span class="mf">0.086668</span> <span class="o">|</span> <span class="mf">0.0</span> <span class="o">|</span> <span class="mf">3.08</span>
|
||||
<span class="n">Other</span> <span class="o">|</span> <span class="o">|</span> <span class="mf">0.007178</span> <span class="o">|</span> <span class="o">|</span> <span class="o">|</span> <span class="mf">0.26</span>
|
||||
</pre></div>
|
||||
</div>
|
||||
<pre class="literal-block">
|
||||
MPI task timings breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.9808 | 2.0134 | 2.0318 | 1.4 | 71.60
|
||||
Bond | 0.0021894 | 0.0060319 | 0.010058 | 4.7 | 0.21
|
||||
Kspace | 0.3207 | 0.3366 | 0.36616 | 3.1 | 11.97
|
||||
Neigh | 0.28411 | 0.28464 | 0.28516 | 0.1 | 10.12
|
||||
Comm | 0.075732 | 0.077018 | 0.07883 | 0.4 | 2.74
|
||||
Output | 0.00030518 | 0.00042665 | 0.00078821 | 1.0 | 0.02
|
||||
Modify | 0.086606 | 0.086631 | 0.086668 | 0.0 | 3.08
|
||||
Other | | 0.007178 | | | 0.26
|
||||
</pre>
|
||||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">Nlocal</span><span class="p">:</span> <span class="mi">501</span> <span class="n">ave</span> <span class="mi">508</span> <span class="nb">max</span> <span class="mi">490</span> <span class="nb">min</span>
|
||||
<span class="n">Histogram</span><span class="p">:</span> <span class="mi">1</span> <span class="mi">0</span> <span class="mi">0</span> <span class="mi">0</span> <span class="mi">0</span> <span class="mi">0</span> <span class="mi">1</span> <span class="mi">1</span> <span class="mi">0</span> <span class="mi">1</span>
|
||||
<span class="n">Nghost</span><span class="p">:</span> <span class="mf">6586.25</span> <span class="n">ave</span> <span class="mi">6628</span> <span class="nb">max</span> <span class="mi">6548</span> <span class="nb">min</span>
|
||||
|
|
@ -1868,17 +1882,17 @@ computation. These thread timings are taking from the first MPI rank
|
|||
only and and thus, as the breakdown for MPI tasks can change from MPI
|
||||
rank to MPI rank, this breakdown can be very different for individual
|
||||
ranks. Here is an example output for this section:</p>
|
||||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">Thread</span> <span class="n">timings</span> <span class="n">breakdown</span> <span class="p">(</span><span class="n">MPI</span> <span class="n">rank</span> <span class="mi">0</span><span class="p">):</span>
|
||||
<span class="n">Total</span> <span class="n">threaded</span> <span class="n">time</span> <span class="mf">0.6846</span> <span class="o">/</span> <span class="mf">90.6</span><span class="o">%</span>
|
||||
<span class="n">Section</span> <span class="o">|</span> <span class="nb">min</span> <span class="n">time</span> <span class="o">|</span> <span class="n">avg</span> <span class="n">time</span> <span class="o">|</span> <span class="nb">max</span> <span class="n">time</span> <span class="o">|%</span><span class="n">varavg</span><span class="o">|</span> <span class="o">%</span><span class="n">total</span>
|
||||
<span class="o">---------------------------------------------------------------</span>
|
||||
<span class="n">Pair</span> <span class="o">|</span> <span class="mf">0.5127</span> <span class="o">|</span> <span class="mf">0.5147</span> <span class="o">|</span> <span class="mf">0.5167</span> <span class="o">|</span> <span class="mf">0.3</span> <span class="o">|</span> <span class="mf">75.18</span>
|
||||
<span class="n">Bond</span> <span class="o">|</span> <span class="mf">0.0043139</span> <span class="o">|</span> <span class="mf">0.0046779</span> <span class="o">|</span> <span class="mf">0.0050418</span> <span class="o">|</span> <span class="mf">0.5</span> <span class="o">|</span> <span class="mf">0.68</span>
|
||||
<span class="n">Kspace</span> <span class="o">|</span> <span class="mf">0.070572</span> <span class="o">|</span> <span class="mf">0.074541</span> <span class="o">|</span> <span class="mf">0.07851</span> <span class="o">|</span> <span class="mf">1.5</span> <span class="o">|</span> <span class="mf">10.89</span>
|
||||
<span class="n">Neigh</span> <span class="o">|</span> <span class="mf">0.084778</span> <span class="o">|</span> <span class="mf">0.086969</span> <span class="o">|</span> <span class="mf">0.089161</span> <span class="o">|</span> <span class="mf">0.7</span> <span class="o">|</span> <span class="mf">12.70</span>
|
||||
<span class="n">Reduce</span> <span class="o">|</span> <span class="mf">0.0036485</span> <span class="o">|</span> <span class="mf">0.003737</span> <span class="o">|</span> <span class="mf">0.0038254</span> <span class="o">|</span> <span class="mf">0.1</span> <span class="o">|</span> <span class="mf">0.55</span>
|
||||
</pre></div>
|
||||
</div>
|
||||
<pre class="literal-block">
|
||||
Thread timings breakdown (MPI rank 0):
|
||||
Total threaded time 0.6846 / 90.6%
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.5127 | 0.5147 | 0.5167 | 0.3 | 75.18
|
||||
Bond | 0.0043139 | 0.0046779 | 0.0050418 | 0.5 | 0.68
|
||||
Kspace | 0.070572 | 0.074541 | 0.07851 | 1.5 | 10.89
|
||||
Neigh | 0.084778 | 0.086969 | 0.089161 | 0.7 | 12.70
|
||||
Reduce | 0.0036485 | 0.003737 | 0.0038254 | 0.1 | 0.55
|
||||
</pre>
|
||||
<p>The third section lists the number of owned atoms (Nlocal), ghost atoms
|
||||
(Nghost), and pair-wise neighbors stored per processor. The max and min
|
||||
values give the spread of these values across processors with a 10-bin
|
||||
|
|
|
|||
|
|
@ -73,7 +73,8 @@
|
|||
|
||||
|
||||
|
||||
<ul class="current">
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -121,6 +122,18 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -8,7 +8,7 @@
|
|||
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1.0">
|
||||
|
||||
<title>5.GPU package — LAMMPS documentation</title>
|
||||
<title>5.3.1. GPU package — LAMMPS documentation</title>
|
||||
|
||||
|
||||
|
||||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="5. Accelerating LAMMPS performance" href="Section_accelerate.html"/>
|
||||
<link rel="next" title="5.3.2. USER-INTEL package" href="accelerate_intel.html"/>
|
||||
<link rel="prev" title="5. Accelerating LAMMPS performance" href="Section_accelerate.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,12 +74,29 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#measuring-performance">5.1. Measuring performance</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#general-strategies">5.2. General strategies</a></li>
|
||||
<li class="toctree-l2 current"><a class="reference internal" href="Section_accelerate.html#packages-with-optimized-styles">5.3. Packages with optimized styles</a><ul class="current">
|
||||
<li class="toctree-l3 current"><a class="current reference internal" href="#">5.3.1. GPU package</a><ul>
|
||||
<li class="toctree-l4"><a class="reference internal" href="#restrictions">5.3.1.1. Restrictions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="accelerate_intel.html">5.3.2. USER-INTEL package</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="accelerate_kokkos.html">5.3.3. KOKKOS package</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="accelerate_omp.html">5.3.4. USER-OMP package</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="accelerate_opt.html">5.3.5. OPT package</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#comparison-of-various-accelerator-packages">5.4. Comparison of various accelerator packages</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li>
|
||||
|
|
@ -86,6 +106,18 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
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<li><a href="Section_accelerate.html">5. Accelerating LAMMPS performance</a> »</li>
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<li>5.3.1. GPU package</li>
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<div class="section" id="gpu-package">
|
||||
<h1>5.GPU package</h1>
|
||||
<h1>5.3.1. GPU package</h1>
|
||||
<p>The GPU package was developed by Mike Brown at ORNL and his
|
||||
collaborators, particularly Trung Nguyen (ORNL). It provides GPU
|
||||
versions of many pair styles, including the 3-body Stillinger-Weber
|
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|
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storage by a single MPI process.</li>
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</ul>
|
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<div class="section" id="restrictions">
|
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<h2>Restrictions</h2>
|
||||
<h2>5.3.1.1. Restrictions</h2>
|
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<p>None.</p>
|
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</div>
|
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</div>
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<title>5.3.2. USER-INTEL package — LAMMPS documentation</title>
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<link rel="top" title="LAMMPS documentation" href="index.html"/>
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<ul>
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<p class="caption"><span class="caption-text">User Documentation</span></p>
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<ul class="current">
|
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#measuring-performance">5.1. Measuring performance</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#general-strategies">5.2. General strategies</a></li>
|
||||
<li class="toctree-l2 current"><a class="reference internal" href="Section_accelerate.html#packages-with-optimized-styles">5.3. Packages with optimized styles</a><ul class="current">
|
||||
<li class="toctree-l3"><a class="reference internal" href="accelerate_gpu.html">5.3.1. GPU package</a></li>
|
||||
<li class="toctree-l3 current"><a class="current reference internal" href="#">5.3.2. USER-INTEL package</a><ul>
|
||||
<li class="toctree-l4"><a class="reference internal" href="#restrictions">5.3.2.1. Restrictions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="accelerate_kokkos.html">5.3.3. KOKKOS package</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="accelerate_omp.html">5.3.4. USER-OMP package</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="accelerate_opt.html">5.3.5. OPT package</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#comparison-of-various-accelerator-packages">5.4. Comparison of various accelerator packages</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li>
|
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|
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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</ul>
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<p class="caption"><span class="caption-text">Index</span></p>
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
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<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
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|
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<ul class="wy-breadcrumbs">
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<li><a href="Manual.html">Docs</a> »</li>
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<li>5.USER-INTEL package</li>
|
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<li><a href="Section_accelerate.html">5. Accelerating LAMMPS performance</a> »</li>
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|
||||
<li>5.3.2. USER-INTEL package</li>
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@ -120,13 +154,22 @@
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<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
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||||
<p><a class="reference internal" href="Section_accelerate.html"><span class="doc">Return to Section accelerate overview</span></a></p>
|
||||
<div class="section" id="user-intel-package">
|
||||
<h1>5.USER-INTEL package</h1>
|
||||
<h1>5.3.2. USER-INTEL package</h1>
|
||||
<p>The USER-INTEL package is maintained by Mike Brown at Intel
|
||||
Corporation. It provides two methods for accelerating simulations,
|
||||
depending on the hardware you have. The first is acceleration on
|
||||
|
|
@ -518,7 +561,7 @@ available coprocessor threads on each Phi will be divided among MPI
|
|||
tasks, unless the <em>tptask</em> option of the “-pk intel” <a class="reference internal" href="Section_start.html#start-7"><span class="std std-ref">command-line switch</span></a> is used to limit the coprocessor
|
||||
threads per MPI task.</p>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
<h2>5.3.2.1. Restrictions</h2>
|
||||
<p>When offloading to a coprocessor, <a class="reference internal" href="pair_hybrid.html"><span class="doc">hybrid</span></a> styles
|
||||
that require skip lists for neighbor builds cannot be offloaded.
|
||||
Using <a class="reference internal" href="pair_hybrid.html"><span class="doc">hybrid/overlay</span></a> is allowed. Only one intel
|
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|
|
@ -544,6 +587,15 @@ supported.</p>
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<footer>
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<hr/>
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<meta name="viewport" content="width=device-width, initial-scale=1.0">
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<title>5.KOKKOS package — LAMMPS documentation</title>
|
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<title>5.3.3. KOKKOS package — LAMMPS documentation</title>
|
||||
|
||||
|
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|
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|
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|
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|
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<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
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<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
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<link rel="up" title="5. Accelerating LAMMPS performance" href="Section_accelerate.html"/>
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<link rel="next" title="5.3.4. USER-OMP package" href="accelerate_omp.html"/>
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<link rel="prev" title="5.3.2. USER-INTEL package" href="accelerate_intel.html"/>
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<script src="_static/js/modernizr.min.js"></script>
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@ -71,12 +74,29 @@
|
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|
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|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#measuring-performance">5.1. Measuring performance</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#general-strategies">5.2. General strategies</a></li>
|
||||
<li class="toctree-l2 current"><a class="reference internal" href="Section_accelerate.html#packages-with-optimized-styles">5.3. Packages with optimized styles</a><ul class="current">
|
||||
<li class="toctree-l3"><a class="reference internal" href="accelerate_gpu.html">5.3.1. GPU package</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="accelerate_intel.html">5.3.2. USER-INTEL package</a></li>
|
||||
<li class="toctree-l3 current"><a class="current reference internal" href="#">5.3.3. KOKKOS package</a><ul>
|
||||
<li class="toctree-l4"><a class="reference internal" href="#restrictions">5.3.3.1. Restrictions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="accelerate_omp.html">5.3.4. USER-OMP package</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="accelerate_opt.html">5.3.5. OPT package</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#comparison-of-various-accelerator-packages">5.4. Comparison of various accelerator packages</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li>
|
||||
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@ -86,6 +106,18 @@
|
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
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<p class="caption"><span class="caption-text">Index</span></p>
|
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<ul>
|
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
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|
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|
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<ul class="wy-breadcrumbs">
|
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<li><a href="Manual.html">Docs</a> »</li>
|
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<li>5.KOKKOS package</li>
|
||||
<li><a href="Section_accelerate.html">5. Accelerating LAMMPS performance</a> »</li>
|
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|
||||
<li>5.3.3. KOKKOS package</li>
|
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<li class="wy-breadcrumbs-aside">
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|
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@ -120,13 +154,22 @@
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</ul>
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<hr/>
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<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
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<div itemprop="articleBody">
|
||||
|
||||
<p><a class="reference internal" href="Section_accelerate.html"><span class="doc">Return to Section accelerate overview</span></a></p>
|
||||
<div class="section" id="kokkos-package">
|
||||
<h1>5.KOKKOS package</h1>
|
||||
<h1>5.3.3. KOKKOS package</h1>
|
||||
<p>The KOKKOS package was developed primarily by Christian Trott (Sandia)
|
||||
with contributions of various styles by others, including Sikandar
|
||||
Mashayak (UIUC), Stan Moore (Sandia), and Ray Shan (Sandia). The
|
||||
|
|
@ -548,7 +591,7 @@ threads/task as Nt. The product of these 2 values should be N, i.e.
|
|||
the same physical core.</p>
|
||||
<p>Examples of mpirun commands that follow these rules are shown above.</p>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
<h2>5.3.3.1. Restrictions</h2>
|
||||
<p>As noted above, if using GPUs, the number of MPI tasks per compute
|
||||
node should equal to the number of GPUs per compute node. In the
|
||||
future Kokkos will support assigning multiple MPI tasks to a single
|
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|
|
@ -565,6 +608,15 @@ change in the future.</p>
|
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<footer>
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<title>5.USER-OMP package — LAMMPS documentation</title>
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<title>5.3.4. USER-OMP package — LAMMPS documentation</title>
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<ul>
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<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#measuring-performance">5.1. Measuring performance</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#general-strategies">5.2. General strategies</a></li>
|
||||
<li class="toctree-l2 current"><a class="reference internal" href="Section_accelerate.html#packages-with-optimized-styles">5.3. Packages with optimized styles</a><ul class="current">
|
||||
<li class="toctree-l3"><a class="reference internal" href="accelerate_gpu.html">5.3.1. GPU package</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="accelerate_intel.html">5.3.2. USER-INTEL package</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="accelerate_kokkos.html">5.3.3. KOKKOS package</a></li>
|
||||
<li class="toctree-l3 current"><a class="current reference internal" href="#">5.3.4. USER-OMP package</a><ul>
|
||||
<li class="toctree-l4"><a class="reference internal" href="#restrictions">5.3.4.1. Restrictions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="accelerate_opt.html">5.3.5. OPT package</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#comparison-of-various-accelerator-packages">5.4. Comparison of various accelerator packages</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li>
|
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|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
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<p class="caption"><span class="caption-text">Index</span></p>
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|
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
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</ul>
|
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<ul class="wy-breadcrumbs">
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<li><a href="Manual.html">Docs</a> »</li>
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<li><a href="Section_accelerate.html">5. Accelerating LAMMPS performance</a> »</li>
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<li>5.3.4. USER-OMP package</li>
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<p><a class="reference internal" href="Section_accelerate.html"><span class="doc">Return to Section accelerate overview</span></a></p>
|
||||
<div class="section" id="user-omp-package">
|
||||
<h1>5.USER-OMP package</h1>
|
||||
<h1>5.3.4. USER-OMP package</h1>
|
||||
<p>The USER-OMP package was developed by Axel Kohlmeyer at Temple
|
||||
University. It provides multi-threaded versions of most pair styles,
|
||||
nearly all bonded styles (bond, angle, dihedral, improper), several
|
||||
|
|
@ -267,7 +310,7 @@ one core and thus is likely to be counterproductive. Instead, binding
|
|||
MPI tasks to a (multi-core) socket, should solve this issue.</li>
|
||||
</ul>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
<h2>5.3.4.1. Restrictions</h2>
|
||||
<p>None.</p>
|
||||
</div>
|
||||
</div>
|
||||
|
|
@ -277,6 +320,15 @@ MPI tasks to a (multi-core) socket, should solve this issue.</li>
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|
||||
|
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<link rel="top" title="LAMMPS documentation" href="index.html"/>
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|
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||||
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||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#measuring-performance">5.1. Measuring performance</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#general-strategies">5.2. General strategies</a></li>
|
||||
<li class="toctree-l2 current"><a class="reference internal" href="Section_accelerate.html#packages-with-optimized-styles">5.3. Packages with optimized styles</a><ul class="current">
|
||||
<li class="toctree-l3"><a class="reference internal" href="accelerate_gpu.html">5.3.1. GPU package</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="accelerate_intel.html">5.3.2. USER-INTEL package</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="accelerate_kokkos.html">5.3.3. KOKKOS package</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="accelerate_omp.html">5.3.4. USER-OMP package</a></li>
|
||||
<li class="toctree-l3 current"><a class="current reference internal" href="#">5.3.5. OPT package</a><ul>
|
||||
<li class="toctree-l4"><a class="reference internal" href="#restrictions">5.3.5.1. Restrictions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#comparison-of-various-accelerator-packages">5.4. Comparison of various accelerator packages</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li>
|
||||
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@ -86,6 +106,18 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
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<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
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||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
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|
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<ul class="wy-breadcrumbs">
|
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<li><a href="Manual.html">Docs</a> »</li>
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<li>5.OPT package</li>
|
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<li><a href="Section_accelerate.html">5. Accelerating LAMMPS performance</a> »</li>
|
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|
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<li>5.3.5. OPT package</li>
|
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<li class="wy-breadcrumbs-aside">
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<p><a class="reference internal" href="Section_accelerate.html"><span class="doc">Return to Section accelerate overview</span></a></p>
|
||||
<div class="section" id="opt-package">
|
||||
<h1>5.OPT package</h1>
|
||||
<h1>5.3.5. OPT package</h1>
|
||||
<p>The OPT package was developed by James Fischer (High Performance
|
||||
Technologies), David Richie, and Vincent Natoli (Stone Ridge
|
||||
Technologies). It contains a handful of pair styles whose compute()
|
||||
|
|
@ -169,7 +212,7 @@ of a run. On most machines for reasonable problem sizes, it will be a
|
|||
<p><strong>Guidelines for best performance:</strong></p>
|
||||
<p>Just try out an OPT pair style to see how it performs.</p>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
<h2>5.3.5.1. Restrictions</h2>
|
||||
<p>None.</p>
|
||||
</div>
|
||||
</div>
|
||||
|
|
@ -179,6 +222,15 @@ of a run. On most machines for reasonable problem sizes, it will be a
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|
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|
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|
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<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
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<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
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<link rel="up" title="Angle Styles" href="angles.html"/>
|
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<link rel="next" title="angle_style class2 command" href="angle_class2.html"/>
|
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@ -71,7 +74,8 @@
|
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|
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|
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|
||||
<ul>
|
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<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,63 @@
|
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
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</ul>
|
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<p class="caption"><span class="caption-text">Index</span></p>
|
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<ul class="current">
|
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="angles.html">Angle Styles</a><ul class="current">
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#angle-style-charmm-kk-command">angle_style charmm/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#angle-style-charmm-omp-command">angle_style charmm/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html">angle_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html#angle-style-class2-omp-command">angle_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html">angle_style cosine command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html#angle-style-cosine-omp-command">angle_style cosine/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html">angle_style cosine/delta command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html#angle-style-cosine-delta-omp-command">angle_style cosine/delta/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html">angle_style cosine/periodic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html#angle-style-cosine-periodic-omp-command">angle_style cosine/periodic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html">angle_style cosine/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html#angle-style-cosine-shift-omp-command">angle_style cosine/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html">angle_style cosine/shift/exp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html#angle-style-cosine-shift-exp-omp-command">angle_style cosine/shift/exp/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html">angle_style cosine/squared command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html#angle-style-cosine-squared-omp-command">angle_style cosine/squared/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html">angle_style dipole command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html#angle-style-dipole-omp-command">angle_style dipole/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html">angle_style fourier command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html#angle-style-fourier-omp-command">angle_style fourier/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html">angle_style fourier/simple command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html#angle-style-fourier-simple-omp-command">angle_style fourier/simple/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html">angle_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-intel-command">angle_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-kk-command">angle_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-omp-command">angle_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_hybrid.html">angle_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_none.html">angle_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html">angle_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html#angle-style-quartic-omp-command">angle_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_sdk.html">angle_style sdk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html">angle_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html#angle-style-table-omp-command">angle_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_zero.html">angle_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +170,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="angles.html">Angle Styles</a> »</li>
|
||||
|
||||
<li>angle_style charmm command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +183,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="angle_class2.html" class="btn btn-neutral float-right" title="angle_style class2 command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angles.html" class="btn btn-neutral" title="Angle Styles" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -207,6 +279,15 @@ Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="angle_class2.html" class="btn btn-neutral float-right" title="angle_style class2 command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angles.html" class="btn btn-neutral" title="Angle Styles" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Angle Styles" href="angles.html"/>
|
||||
<link rel="next" title="angle_style cosine command" href="angle_cosine.html"/>
|
||||
<link rel="prev" title="angle_style charmm command" href="angle_charmm.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,63 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="angles.html">Angle Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-kk-command">angle_style charmm/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-omp-command">angle_style charmm/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#angle-style-class2-omp-command">angle_style class2/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html">angle_style cosine command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html#angle-style-cosine-omp-command">angle_style cosine/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html">angle_style cosine/delta command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html#angle-style-cosine-delta-omp-command">angle_style cosine/delta/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html">angle_style cosine/periodic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html#angle-style-cosine-periodic-omp-command">angle_style cosine/periodic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html">angle_style cosine/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html#angle-style-cosine-shift-omp-command">angle_style cosine/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html">angle_style cosine/shift/exp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html#angle-style-cosine-shift-exp-omp-command">angle_style cosine/shift/exp/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html">angle_style cosine/squared command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html#angle-style-cosine-squared-omp-command">angle_style cosine/squared/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html">angle_style dipole command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html#angle-style-dipole-omp-command">angle_style dipole/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html">angle_style fourier command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html#angle-style-fourier-omp-command">angle_style fourier/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html">angle_style fourier/simple command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html#angle-style-fourier-simple-omp-command">angle_style fourier/simple/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html">angle_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-intel-command">angle_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-kk-command">angle_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-omp-command">angle_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_hybrid.html">angle_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_none.html">angle_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html">angle_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html#angle-style-quartic-omp-command">angle_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_sdk.html">angle_style sdk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html">angle_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html#angle-style-table-omp-command">angle_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_zero.html">angle_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +170,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="angles.html">Angle Styles</a> »</li>
|
||||
|
||||
<li>angle_style class2 command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +183,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="angle_cosine.html" class="btn btn-neutral float-right" title="angle_style cosine command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angle_charmm.html" class="btn btn-neutral" title="angle_style charmm command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -231,6 +303,15 @@ for more info on packages.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="angle_cosine.html" class="btn btn-neutral float-right" title="angle_style cosine command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angle_charmm.html" class="btn btn-neutral" title="angle_style charmm command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Commands" href="commands.html"/>
|
||||
<link rel="next" title="angle_style command" href="angle_style.html"/>
|
||||
<link rel="prev" title="Commands" href="commands.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,134 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="commands.html">Commands</a><ul class="current">
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_coeff command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_style.html">angle_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_modify.html">atom_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_style.html">atom_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="balance.html">balance command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_coeff.html">bond_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_style.html">bond_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_write.html">bond_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="boundary.html">boundary command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="box.html">box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="change_box.html">change_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="clear.html">clear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_modify.html">comm_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_style.html">comm_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute.html">compute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_modify.html">compute_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_atoms.html">create_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_bonds.html">create_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_box.html">create_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_atoms.html">delete_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_bonds.html">delete_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_coeff.html">dihedral_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_style.html">dihedral_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dimension.html">dimension command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="displace_atoms.html">displace_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html">dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-custom-vtk-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">custom/vtk</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-h5md-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">h5md</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-image-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">image</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-movie-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">movie</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-molfile-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">molfile</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_custom_vtk.html">dump custom/vtk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_h5md.html">dump h5md command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html">dump image command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html#dump-movie-command">dump movie command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_modify.html">dump_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_molfile.html">dump molfile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="echo.html">echo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix.html">fix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_modify.html">fix_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group.html">group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html">group2ndx command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html#ndx2group-command">ndx2group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="if.html">if command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_coeff.html">improper_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_style.html">improper_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="include.html">include command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="info.html">info command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="jump.html">jump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_modify.html">kspace_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_style.html">kspace_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="label.html">label command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="lattice.html">lattice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="log.html">log command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="mass.html">mass command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_modify.html">min_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_style.html">min_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="minimize.html">minimize command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="molecule.html">molecule command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neb.html">neb command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neigh_modify.html">neigh_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neighbor.html">neighbor command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="newton.html">newton command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="next.html">next command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="package.html">package command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_coeff.html">pair_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_modify.html">pair_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_style.html">pair_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_write.html">pair_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="partition.html">partition command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="prd.html">prd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="print.html">print command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="processors.html">processors command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="python.html">python command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="quit.html">quit command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_data.html">read_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_dump.html">read_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_restart.html">read_restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="region.html">region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="replicate.html">replicate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="rerun.html">rerun command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="reset_timestep.html">reset_timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="restart.html">restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run.html">run command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run_style.html">run_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="set.html">set command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="shell.html">shell command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="special_bonds.html">special_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="suffix.html">suffix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="tad.html">tad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="temper.html">temper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo.html">thermo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_modify.html">thermo_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_style.html">thermo_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timer.html">timer command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timestep.html">timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="undump.html">undump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="unfix.html">unfix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="units.html">units command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="variable.html">variable command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="velocity.html">velocity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_data.html">write_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_restart.html">write_restart command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +241,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="commands.html">Commands</a> »</li>
|
||||
|
||||
<li>angle_coeff command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +254,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="angle_style.html" class="btn btn-neutral float-right" title="angle_style command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="commands.html" class="btn btn-neutral" title="Commands" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -219,6 +362,15 @@ set, either in the input script or in a data file.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="angle_style.html" class="btn btn-neutral float-right" title="angle_style command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="commands.html" class="btn btn-neutral" title="Commands" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Angle Styles" href="angles.html"/>
|
||||
<link rel="next" title="angle_style cosine/delta command" href="angle_cosine_delta.html"/>
|
||||
<link rel="prev" title="angle_style class2 command" href="angle_class2.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,63 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="angles.html">Angle Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-kk-command">angle_style charmm/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-omp-command">angle_style charmm/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html">angle_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html#angle-style-class2-omp-command">angle_style class2/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_style cosine command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#angle-style-cosine-omp-command">angle_style cosine/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html">angle_style cosine/delta command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html#angle-style-cosine-delta-omp-command">angle_style cosine/delta/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html">angle_style cosine/periodic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html#angle-style-cosine-periodic-omp-command">angle_style cosine/periodic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html">angle_style cosine/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html#angle-style-cosine-shift-omp-command">angle_style cosine/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html">angle_style cosine/shift/exp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html#angle-style-cosine-shift-exp-omp-command">angle_style cosine/shift/exp/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html">angle_style cosine/squared command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html#angle-style-cosine-squared-omp-command">angle_style cosine/squared/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html">angle_style dipole command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html#angle-style-dipole-omp-command">angle_style dipole/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html">angle_style fourier command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html#angle-style-fourier-omp-command">angle_style fourier/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html">angle_style fourier/simple command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html#angle-style-fourier-simple-omp-command">angle_style fourier/simple/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html">angle_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-intel-command">angle_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-kk-command">angle_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-omp-command">angle_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_hybrid.html">angle_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_none.html">angle_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html">angle_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html#angle-style-quartic-omp-command">angle_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_sdk.html">angle_style sdk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html">angle_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html#angle-style-table-omp-command">angle_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_zero.html">angle_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +170,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="angles.html">Angle Styles</a> »</li>
|
||||
|
||||
<li>angle_style cosine command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +183,15 @@
|
|||
</ul>
|
||||
<hr/>
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<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
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|
||||
<a href="angle_cosine_delta.html" class="btn btn-neutral float-right" title="angle_style cosine/delta command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
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|
||||
<a href="angle_class2.html" class="btn btn-neutral" title="angle_style class2 command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -189,6 +261,15 @@ MOLECULE package (which it is by default). See the <a class="reference internal
|
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</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="angle_cosine_delta.html" class="btn btn-neutral float-right" title="angle_style cosine/delta command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angle_class2.html" class="btn btn-neutral" title="angle_style class2 command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Angle Styles" href="angles.html"/>
|
||||
<link rel="next" title="angle_style cosine/periodic command" href="angle_cosine_periodic.html"/>
|
||||
<link rel="prev" title="angle_style cosine command" href="angle_cosine.html"/>
|
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|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,63 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="angles.html">Angle Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-kk-command">angle_style charmm/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-omp-command">angle_style charmm/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html">angle_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html#angle-style-class2-omp-command">angle_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html">angle_style cosine command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html#angle-style-cosine-omp-command">angle_style cosine/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_style cosine/delta command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#angle-style-cosine-delta-omp-command">angle_style cosine/delta/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html">angle_style cosine/periodic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html#angle-style-cosine-periodic-omp-command">angle_style cosine/periodic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html">angle_style cosine/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html#angle-style-cosine-shift-omp-command">angle_style cosine/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html">angle_style cosine/shift/exp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html#angle-style-cosine-shift-exp-omp-command">angle_style cosine/shift/exp/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html">angle_style cosine/squared command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html#angle-style-cosine-squared-omp-command">angle_style cosine/squared/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html">angle_style dipole command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html#angle-style-dipole-omp-command">angle_style dipole/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html">angle_style fourier command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html#angle-style-fourier-omp-command">angle_style fourier/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html">angle_style fourier/simple command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html#angle-style-fourier-simple-omp-command">angle_style fourier/simple/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html">angle_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-intel-command">angle_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-kk-command">angle_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-omp-command">angle_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_hybrid.html">angle_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_none.html">angle_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html">angle_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html#angle-style-quartic-omp-command">angle_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_sdk.html">angle_style sdk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html">angle_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html#angle-style-table-omp-command">angle_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_zero.html">angle_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +170,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="angles.html">Angle Styles</a> »</li>
|
||||
|
||||
<li>angle_style cosine/delta command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +183,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
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|
||||
<a href="angle_cosine_periodic.html" class="btn btn-neutral float-right" title="angle_style cosine/periodic command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
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|
||||
<a href="angle_cosine.html" class="btn btn-neutral" title="angle_style cosine command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
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|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -193,6 +265,15 @@ MOLECULE package (which it is by default). See the <a class="reference internal
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="angle_cosine_periodic.html" class="btn btn-neutral float-right" title="angle_style cosine/periodic command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angle_cosine.html" class="btn btn-neutral" title="angle_style cosine command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Angle Styles" href="angles.html"/>
|
||||
<link rel="next" title="angle_style cosine/shift command" href="angle_cosine_shift.html"/>
|
||||
<link rel="prev" title="angle_style cosine/delta command" href="angle_cosine_delta.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,63 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="angles.html">Angle Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-kk-command">angle_style charmm/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-omp-command">angle_style charmm/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html">angle_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html#angle-style-class2-omp-command">angle_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html">angle_style cosine command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html#angle-style-cosine-omp-command">angle_style cosine/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html">angle_style cosine/delta command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html#angle-style-cosine-delta-omp-command">angle_style cosine/delta/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_style cosine/periodic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#angle-style-cosine-periodic-omp-command">angle_style cosine/periodic/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html">angle_style cosine/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html#angle-style-cosine-shift-omp-command">angle_style cosine/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html">angle_style cosine/shift/exp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html#angle-style-cosine-shift-exp-omp-command">angle_style cosine/shift/exp/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html">angle_style cosine/squared command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html#angle-style-cosine-squared-omp-command">angle_style cosine/squared/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html">angle_style dipole command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html#angle-style-dipole-omp-command">angle_style dipole/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html">angle_style fourier command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html#angle-style-fourier-omp-command">angle_style fourier/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html">angle_style fourier/simple command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html#angle-style-fourier-simple-omp-command">angle_style fourier/simple/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html">angle_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-intel-command">angle_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-kk-command">angle_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-omp-command">angle_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_hybrid.html">angle_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_none.html">angle_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html">angle_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html#angle-style-quartic-omp-command">angle_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_sdk.html">angle_style sdk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html">angle_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html#angle-style-table-omp-command">angle_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_zero.html">angle_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +170,8 @@
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<ul class="wy-breadcrumbs">
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<li><a href="Manual.html">Docs</a> »</li>
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<li><a href="angles.html">Angle Styles</a> »</li>
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<li>angle_style cosine/periodic command</li>
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@ -120,6 +183,15 @@
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<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
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@ -203,6 +275,15 @@ MOLECULE package (which it is by default). See the <a class="reference internal
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<footer>
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@ -32,7 +32,10 @@
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|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
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<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
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<link rel="up" title="Angle Styles" href="angles.html"/>
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<link rel="next" title="angle_style cosine/shift/exp command" href="angle_cosine_shift_exp.html"/>
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@ -71,7 +74,8 @@
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<ul>
|
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<p class="caption"><span class="caption-text">User Documentation</span></p>
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<ul>
|
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,63 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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</ul>
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<p class="caption"><span class="caption-text">Index</span></p>
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<ul class="current">
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
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<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
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||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="angles.html">Angle Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-kk-command">angle_style charmm/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-omp-command">angle_style charmm/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html">angle_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html#angle-style-class2-omp-command">angle_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html">angle_style cosine command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html#angle-style-cosine-omp-command">angle_style cosine/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html">angle_style cosine/delta command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html#angle-style-cosine-delta-omp-command">angle_style cosine/delta/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html">angle_style cosine/periodic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html#angle-style-cosine-periodic-omp-command">angle_style cosine/periodic/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_style cosine/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#angle-style-cosine-shift-omp-command">angle_style cosine/shift/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html">angle_style cosine/shift/exp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html#angle-style-cosine-shift-exp-omp-command">angle_style cosine/shift/exp/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html">angle_style cosine/squared command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html#angle-style-cosine-squared-omp-command">angle_style cosine/squared/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html">angle_style dipole command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html#angle-style-dipole-omp-command">angle_style dipole/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html">angle_style fourier command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html#angle-style-fourier-omp-command">angle_style fourier/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html">angle_style fourier/simple command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html#angle-style-fourier-simple-omp-command">angle_style fourier/simple/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html">angle_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-intel-command">angle_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-kk-command">angle_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-omp-command">angle_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_hybrid.html">angle_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_none.html">angle_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html">angle_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html#angle-style-quartic-omp-command">angle_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_sdk.html">angle_style sdk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html">angle_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html#angle-style-table-omp-command">angle_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_zero.html">angle_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +170,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="angles.html">Angle Styles</a> »</li>
|
||||
|
||||
<li>angle_style cosine/shift command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +183,15 @@
|
|||
</ul>
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<hr/>
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<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
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<a href="angle_cosine_shift_exp.html" class="btn btn-neutral float-right" title="angle_style cosine/shift/exp command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<div itemprop="articleBody">
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@ -194,6 +266,15 @@ section for more info on packages.</p>
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</div>
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<footer>
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<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<hr/>
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|
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|
|
@ -32,7 +32,10 @@
|
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|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Angle Styles" href="angles.html"/>
|
||||
<link rel="next" title="angle_style cosine/squared command" href="angle_cosine_squared.html"/>
|
||||
<link rel="prev" title="angle_style cosine/shift command" href="angle_cosine_shift.html"/>
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<script src="_static/js/modernizr.min.js"></script>
|
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|
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@ -71,7 +74,8 @@
|
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|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,63 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
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<p class="caption"><span class="caption-text">Index</span></p>
|
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<ul class="current">
|
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
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<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="angles.html">Angle Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-kk-command">angle_style charmm/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-omp-command">angle_style charmm/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html">angle_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html#angle-style-class2-omp-command">angle_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html">angle_style cosine command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html#angle-style-cosine-omp-command">angle_style cosine/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html">angle_style cosine/delta command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html#angle-style-cosine-delta-omp-command">angle_style cosine/delta/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html">angle_style cosine/periodic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html#angle-style-cosine-periodic-omp-command">angle_style cosine/periodic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html">angle_style cosine/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html#angle-style-cosine-shift-omp-command">angle_style cosine/shift/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_style cosine/shift/exp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#angle-style-cosine-shift-exp-omp-command">angle_style cosine/shift/exp/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html">angle_style cosine/squared command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html#angle-style-cosine-squared-omp-command">angle_style cosine/squared/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html">angle_style dipole command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html#angle-style-dipole-omp-command">angle_style dipole/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html">angle_style fourier command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html#angle-style-fourier-omp-command">angle_style fourier/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html">angle_style fourier/simple command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html#angle-style-fourier-simple-omp-command">angle_style fourier/simple/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html">angle_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-intel-command">angle_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-kk-command">angle_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-omp-command">angle_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_hybrid.html">angle_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_none.html">angle_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html">angle_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html#angle-style-quartic-omp-command">angle_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_sdk.html">angle_style sdk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html">angle_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html#angle-style-table-omp-command">angle_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_zero.html">angle_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +170,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="angles.html">Angle Styles</a> »</li>
|
||||
|
||||
<li>angle_style cosine/shift/exp command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +183,15 @@
|
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</ul>
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<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
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<a href="angle_cosine_squared.html" class="btn btn-neutral float-right" title="angle_style cosine/squared command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<a href="angle_cosine_shift.html" class="btn btn-neutral" title="angle_style cosine/shift command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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</div>
|
||||
|
||||
</div>
|
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<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
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|
@ -205,6 +277,15 @@ section for more info on packages.</p>
|
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</div>
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<footer>
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<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="angle_cosine_squared.html" class="btn btn-neutral float-right" title="angle_style cosine/squared command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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|
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<a href="angle_cosine_shift.html" class="btn btn-neutral" title="angle_style cosine/shift command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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||||
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||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Angle Styles" href="angles.html"/>
|
||||
<link rel="next" title="angle_style dipole command" href="angle_dipole.html"/>
|
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<link rel="prev" title="angle_style cosine/shift/exp command" href="angle_cosine_shift_exp.html"/>
|
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|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,63 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
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<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="angles.html">Angle Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-kk-command">angle_style charmm/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-omp-command">angle_style charmm/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html">angle_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html#angle-style-class2-omp-command">angle_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html">angle_style cosine command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html#angle-style-cosine-omp-command">angle_style cosine/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html">angle_style cosine/delta command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html#angle-style-cosine-delta-omp-command">angle_style cosine/delta/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html">angle_style cosine/periodic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html#angle-style-cosine-periodic-omp-command">angle_style cosine/periodic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html">angle_style cosine/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html#angle-style-cosine-shift-omp-command">angle_style cosine/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html">angle_style cosine/shift/exp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html#angle-style-cosine-shift-exp-omp-command">angle_style cosine/shift/exp/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_style cosine/squared command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#angle-style-cosine-squared-omp-command">angle_style cosine/squared/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html">angle_style dipole command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html#angle-style-dipole-omp-command">angle_style dipole/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html">angle_style fourier command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html#angle-style-fourier-omp-command">angle_style fourier/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html">angle_style fourier/simple command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html#angle-style-fourier-simple-omp-command">angle_style fourier/simple/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html">angle_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-intel-command">angle_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-kk-command">angle_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-omp-command">angle_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_hybrid.html">angle_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_none.html">angle_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html">angle_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html#angle-style-quartic-omp-command">angle_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_sdk.html">angle_style sdk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html">angle_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html#angle-style-table-omp-command">angle_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_zero.html">angle_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +170,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="angles.html">Angle Styles</a> »</li>
|
||||
|
||||
<li>angle_style cosine/squared command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +183,15 @@
|
|||
</ul>
|
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<hr/>
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|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
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<a href="angle_dipole.html" class="btn btn-neutral float-right" title="angle_style dipole command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
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<a href="angle_cosine_shift_exp.html" class="btn btn-neutral" title="angle_style cosine/shift/exp command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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</div>
|
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|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -193,6 +265,15 @@ MOLECULE package (which it is by default). See the <a class="reference internal
|
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</div>
|
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<footer>
|
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|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="angle_dipole.html" class="btn btn-neutral float-right" title="angle_style dipole command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
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|
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|
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<a href="angle_cosine_shift_exp.html" class="btn btn-neutral" title="angle_style cosine/shift/exp command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
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|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Angle Styles" href="angles.html"/>
|
||||
<link rel="next" title="angle_style fourier command" href="angle_fourier.html"/>
|
||||
<link rel="prev" title="angle_style cosine/squared command" href="angle_cosine_squared.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,63 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="angles.html">Angle Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-kk-command">angle_style charmm/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-omp-command">angle_style charmm/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html">angle_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html#angle-style-class2-omp-command">angle_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html">angle_style cosine command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html#angle-style-cosine-omp-command">angle_style cosine/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html">angle_style cosine/delta command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html#angle-style-cosine-delta-omp-command">angle_style cosine/delta/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html">angle_style cosine/periodic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html#angle-style-cosine-periodic-omp-command">angle_style cosine/periodic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html">angle_style cosine/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html#angle-style-cosine-shift-omp-command">angle_style cosine/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html">angle_style cosine/shift/exp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html#angle-style-cosine-shift-exp-omp-command">angle_style cosine/shift/exp/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html">angle_style cosine/squared command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html#angle-style-cosine-squared-omp-command">angle_style cosine/squared/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_style dipole command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#angle-style-dipole-omp-command">angle_style dipole/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html">angle_style fourier command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html#angle-style-fourier-omp-command">angle_style fourier/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html">angle_style fourier/simple command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html#angle-style-fourier-simple-omp-command">angle_style fourier/simple/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html">angle_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-intel-command">angle_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-kk-command">angle_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-omp-command">angle_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_hybrid.html">angle_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_none.html">angle_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html">angle_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html#angle-style-quartic-omp-command">angle_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_sdk.html">angle_style sdk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html">angle_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html#angle-style-table-omp-command">angle_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_zero.html">angle_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +170,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="angles.html">Angle Styles</a> »</li>
|
||||
|
||||
<li>angle_style dipole command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +183,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
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<a href="angle_fourier.html" class="btn btn-neutral float-right" title="angle_style fourier command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<a href="angle_cosine_squared.html" class="btn btn-neutral" title="angle_style cosine/squared command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -232,6 +304,15 @@ Clarendon Press, Oxford, 1987.</p>
|
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</div>
|
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<footer>
|
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|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="angle_cosine_squared.html" class="btn btn-neutral" title="angle_style cosine/squared command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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||||
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||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Angle Styles" href="angles.html"/>
|
||||
<link rel="next" title="angle_style fourier/simple command" href="angle_fourier_simple.html"/>
|
||||
<link rel="prev" title="angle_style dipole command" href="angle_dipole.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,63 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="angles.html">Angle Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-kk-command">angle_style charmm/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-omp-command">angle_style charmm/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html">angle_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html#angle-style-class2-omp-command">angle_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html">angle_style cosine command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html#angle-style-cosine-omp-command">angle_style cosine/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html">angle_style cosine/delta command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html#angle-style-cosine-delta-omp-command">angle_style cosine/delta/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html">angle_style cosine/periodic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html#angle-style-cosine-periodic-omp-command">angle_style cosine/periodic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html">angle_style cosine/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html#angle-style-cosine-shift-omp-command">angle_style cosine/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html">angle_style cosine/shift/exp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html#angle-style-cosine-shift-exp-omp-command">angle_style cosine/shift/exp/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html">angle_style cosine/squared command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html#angle-style-cosine-squared-omp-command">angle_style cosine/squared/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html">angle_style dipole command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html#angle-style-dipole-omp-command">angle_style dipole/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_style fourier command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#angle-style-fourier-omp-command">angle_style fourier/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html">angle_style fourier/simple command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html#angle-style-fourier-simple-omp-command">angle_style fourier/simple/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html">angle_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-intel-command">angle_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-kk-command">angle_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-omp-command">angle_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_hybrid.html">angle_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_none.html">angle_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html">angle_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html#angle-style-quartic-omp-command">angle_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_sdk.html">angle_style sdk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html">angle_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html#angle-style-table-omp-command">angle_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_zero.html">angle_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +170,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="angles.html">Angle Styles</a> »</li>
|
||||
|
||||
<li>angle_style fourier command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +183,15 @@
|
|||
</ul>
|
||||
<hr/>
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|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
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|
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<a href="angle_fourier_simple.html" class="btn btn-neutral float-right" title="angle_style fourier/simple command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
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|
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|
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<a href="angle_dipole.html" class="btn btn-neutral" title="angle_style dipole command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
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|
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</div>
|
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|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -190,6 +262,15 @@ section for more info on packages.</p>
|
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</div>
|
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<footer>
|
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|
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<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="angle_fourier_simple.html" class="btn btn-neutral float-right" title="angle_style fourier/simple command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
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|
||||
|
||||
<a href="angle_dipole.html" class="btn btn-neutral" title="angle_style dipole command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Angle Styles" href="angles.html"/>
|
||||
<link rel="next" title="angle_style harmonic command" href="angle_harmonic.html"/>
|
||||
<link rel="prev" title="angle_style fourier command" href="angle_fourier.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,63 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="angles.html">Angle Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-kk-command">angle_style charmm/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-omp-command">angle_style charmm/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html">angle_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html#angle-style-class2-omp-command">angle_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html">angle_style cosine command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html#angle-style-cosine-omp-command">angle_style cosine/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html">angle_style cosine/delta command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html#angle-style-cosine-delta-omp-command">angle_style cosine/delta/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html">angle_style cosine/periodic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html#angle-style-cosine-periodic-omp-command">angle_style cosine/periodic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html">angle_style cosine/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html#angle-style-cosine-shift-omp-command">angle_style cosine/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html">angle_style cosine/shift/exp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html#angle-style-cosine-shift-exp-omp-command">angle_style cosine/shift/exp/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html">angle_style cosine/squared command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html#angle-style-cosine-squared-omp-command">angle_style cosine/squared/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html">angle_style dipole command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html#angle-style-dipole-omp-command">angle_style dipole/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html">angle_style fourier command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html#angle-style-fourier-omp-command">angle_style fourier/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_style fourier/simple command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#angle-style-fourier-simple-omp-command">angle_style fourier/simple/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html">angle_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-intel-command">angle_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-kk-command">angle_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-omp-command">angle_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_hybrid.html">angle_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_none.html">angle_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html">angle_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html#angle-style-quartic-omp-command">angle_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_sdk.html">angle_style sdk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html">angle_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html#angle-style-table-omp-command">angle_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_zero.html">angle_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +170,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="angles.html">Angle Styles</a> »</li>
|
||||
|
||||
<li>angle_style fourier/simple command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +183,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
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<a href="angle_harmonic.html" class="btn btn-neutral float-right" title="angle_style harmonic command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
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|
||||
|
||||
<a href="angle_fourier.html" class="btn btn-neutral" title="angle_style fourier command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -189,6 +261,15 @@ section for more info on packages.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="angle_harmonic.html" class="btn btn-neutral float-right" title="angle_style harmonic command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angle_fourier.html" class="btn btn-neutral" title="angle_style fourier command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Angle Styles" href="angles.html"/>
|
||||
<link rel="next" title="angle_style hybrid command" href="angle_hybrid.html"/>
|
||||
<link rel="prev" title="angle_style fourier/simple command" href="angle_fourier_simple.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,63 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="angles.html">Angle Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-kk-command">angle_style charmm/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-omp-command">angle_style charmm/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html">angle_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html#angle-style-class2-omp-command">angle_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html">angle_style cosine command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html#angle-style-cosine-omp-command">angle_style cosine/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html">angle_style cosine/delta command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html#angle-style-cosine-delta-omp-command">angle_style cosine/delta/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html">angle_style cosine/periodic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html#angle-style-cosine-periodic-omp-command">angle_style cosine/periodic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html">angle_style cosine/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html#angle-style-cosine-shift-omp-command">angle_style cosine/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html">angle_style cosine/shift/exp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html#angle-style-cosine-shift-exp-omp-command">angle_style cosine/shift/exp/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html">angle_style cosine/squared command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html#angle-style-cosine-squared-omp-command">angle_style cosine/squared/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html">angle_style dipole command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html#angle-style-dipole-omp-command">angle_style dipole/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html">angle_style fourier command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html#angle-style-fourier-omp-command">angle_style fourier/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html">angle_style fourier/simple command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html#angle-style-fourier-simple-omp-command">angle_style fourier/simple/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#angle-style-harmonic-intel-command">angle_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#angle-style-harmonic-kk-command">angle_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#angle-style-harmonic-omp-command">angle_style harmonic/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_hybrid.html">angle_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_none.html">angle_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html">angle_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html#angle-style-quartic-omp-command">angle_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_sdk.html">angle_style sdk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html">angle_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html#angle-style-table-omp-command">angle_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_zero.html">angle_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +170,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="angles.html">Angle Styles</a> »</li>
|
||||
|
||||
<li>angle_style harmonic command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +183,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="angle_hybrid.html" class="btn btn-neutral float-right" title="angle_style hybrid command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angle_fourier_simple.html" class="btn btn-neutral" title="angle_style fourier/simple command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -201,6 +273,15 @@ MOLECULE package (which it is by default). See the <a class="reference internal
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="angle_hybrid.html" class="btn btn-neutral float-right" title="angle_style hybrid command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angle_fourier_simple.html" class="btn btn-neutral" title="angle_style fourier/simple command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Angle Styles" href="angles.html"/>
|
||||
<link rel="next" title="angle_style none command" href="angle_none.html"/>
|
||||
<link rel="prev" title="angle_style harmonic command" href="angle_harmonic.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,63 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="angles.html">Angle Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-kk-command">angle_style charmm/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-omp-command">angle_style charmm/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html">angle_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html#angle-style-class2-omp-command">angle_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html">angle_style cosine command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html#angle-style-cosine-omp-command">angle_style cosine/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html">angle_style cosine/delta command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html#angle-style-cosine-delta-omp-command">angle_style cosine/delta/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html">angle_style cosine/periodic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html#angle-style-cosine-periodic-omp-command">angle_style cosine/periodic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html">angle_style cosine/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html#angle-style-cosine-shift-omp-command">angle_style cosine/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html">angle_style cosine/shift/exp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html#angle-style-cosine-shift-exp-omp-command">angle_style cosine/shift/exp/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html">angle_style cosine/squared command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html#angle-style-cosine-squared-omp-command">angle_style cosine/squared/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html">angle_style dipole command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html#angle-style-dipole-omp-command">angle_style dipole/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html">angle_style fourier command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html#angle-style-fourier-omp-command">angle_style fourier/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html">angle_style fourier/simple command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html#angle-style-fourier-simple-omp-command">angle_style fourier/simple/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html">angle_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-intel-command">angle_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-kk-command">angle_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-omp-command">angle_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_style hybrid command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_none.html">angle_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html">angle_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html#angle-style-quartic-omp-command">angle_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_sdk.html">angle_style sdk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html">angle_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html#angle-style-table-omp-command">angle_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_zero.html">angle_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +170,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="angles.html">Angle Styles</a> »</li>
|
||||
|
||||
<li>angle_style hybrid command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +183,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="angle_none.html" class="btn btn-neutral float-right" title="angle_style none command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angle_harmonic.html" class="btn btn-neutral" title="angle_style harmonic command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -214,6 +286,15 @@ file, you need to re-specify angle_coeff commands.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="angle_none.html" class="btn btn-neutral float-right" title="angle_style none command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angle_harmonic.html" class="btn btn-neutral" title="angle_style harmonic command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Angle Styles" href="angles.html"/>
|
||||
<link rel="next" title="angle_style quartic command" href="angle_quartic.html"/>
|
||||
<link rel="prev" title="angle_style hybrid command" href="angle_hybrid.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,63 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="angles.html">Angle Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-kk-command">angle_style charmm/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-omp-command">angle_style charmm/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html">angle_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html#angle-style-class2-omp-command">angle_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html">angle_style cosine command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html#angle-style-cosine-omp-command">angle_style cosine/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html">angle_style cosine/delta command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html#angle-style-cosine-delta-omp-command">angle_style cosine/delta/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html">angle_style cosine/periodic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html#angle-style-cosine-periodic-omp-command">angle_style cosine/periodic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html">angle_style cosine/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html#angle-style-cosine-shift-omp-command">angle_style cosine/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html">angle_style cosine/shift/exp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html#angle-style-cosine-shift-exp-omp-command">angle_style cosine/shift/exp/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html">angle_style cosine/squared command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html#angle-style-cosine-squared-omp-command">angle_style cosine/squared/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html">angle_style dipole command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html#angle-style-dipole-omp-command">angle_style dipole/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html">angle_style fourier command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html#angle-style-fourier-omp-command">angle_style fourier/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html">angle_style fourier/simple command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html#angle-style-fourier-simple-omp-command">angle_style fourier/simple/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html">angle_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-intel-command">angle_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-kk-command">angle_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-omp-command">angle_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_hybrid.html">angle_style hybrid command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_style none command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html">angle_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html#angle-style-quartic-omp-command">angle_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_sdk.html">angle_style sdk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html">angle_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html#angle-style-table-omp-command">angle_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_zero.html">angle_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +170,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="angles.html">Angle Styles</a> »</li>
|
||||
|
||||
<li>angle_style none command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +183,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="angle_quartic.html" class="btn btn-neutral float-right" title="angle_style quartic command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angle_hybrid.html" class="btn btn-neutral" title="angle_style hybrid command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -163,6 +235,15 @@ calculate angle statistics, but compute no angle interactions.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="angle_quartic.html" class="btn btn-neutral float-right" title="angle_style quartic command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angle_hybrid.html" class="btn btn-neutral" title="angle_style hybrid command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Angle Styles" href="angles.html"/>
|
||||
<link rel="next" title="angle_style sdk command" href="angle_sdk.html"/>
|
||||
<link rel="prev" title="angle_style none command" href="angle_none.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,63 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="angles.html">Angle Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-kk-command">angle_style charmm/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-omp-command">angle_style charmm/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html">angle_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html#angle-style-class2-omp-command">angle_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html">angle_style cosine command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html#angle-style-cosine-omp-command">angle_style cosine/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html">angle_style cosine/delta command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html#angle-style-cosine-delta-omp-command">angle_style cosine/delta/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html">angle_style cosine/periodic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html#angle-style-cosine-periodic-omp-command">angle_style cosine/periodic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html">angle_style cosine/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html#angle-style-cosine-shift-omp-command">angle_style cosine/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html">angle_style cosine/shift/exp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html#angle-style-cosine-shift-exp-omp-command">angle_style cosine/shift/exp/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html">angle_style cosine/squared command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html#angle-style-cosine-squared-omp-command">angle_style cosine/squared/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html">angle_style dipole command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html#angle-style-dipole-omp-command">angle_style dipole/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html">angle_style fourier command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html#angle-style-fourier-omp-command">angle_style fourier/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html">angle_style fourier/simple command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html#angle-style-fourier-simple-omp-command">angle_style fourier/simple/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html">angle_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-intel-command">angle_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-kk-command">angle_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-omp-command">angle_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_hybrid.html">angle_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_none.html">angle_style none command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#angle-style-quartic-omp-command">angle_style quartic/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_sdk.html">angle_style sdk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html">angle_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html#angle-style-table-omp-command">angle_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_zero.html">angle_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +170,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="angles.html">Angle Styles</a> »</li>
|
||||
|
||||
<li>angle_style quartic command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +183,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="angle_sdk.html" class="btn btn-neutral float-right" title="angle_style sdk command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angle_none.html" class="btn btn-neutral" title="angle_style none command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -196,6 +268,15 @@ section for more info on packages.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="angle_sdk.html" class="btn btn-neutral float-right" title="angle_style sdk command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angle_none.html" class="btn btn-neutral" title="angle_style none command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Angle Styles" href="angles.html"/>
|
||||
<link rel="next" title="angle_style table command" href="angle_table.html"/>
|
||||
<link rel="prev" title="angle_style quartic command" href="angle_quartic.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,63 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="angles.html">Angle Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-kk-command">angle_style charmm/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-omp-command">angle_style charmm/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html">angle_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html#angle-style-class2-omp-command">angle_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html">angle_style cosine command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html#angle-style-cosine-omp-command">angle_style cosine/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html">angle_style cosine/delta command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html#angle-style-cosine-delta-omp-command">angle_style cosine/delta/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html">angle_style cosine/periodic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html#angle-style-cosine-periodic-omp-command">angle_style cosine/periodic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html">angle_style cosine/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html#angle-style-cosine-shift-omp-command">angle_style cosine/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html">angle_style cosine/shift/exp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html#angle-style-cosine-shift-exp-omp-command">angle_style cosine/shift/exp/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html">angle_style cosine/squared command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html#angle-style-cosine-squared-omp-command">angle_style cosine/squared/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html">angle_style dipole command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html#angle-style-dipole-omp-command">angle_style dipole/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html">angle_style fourier command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html#angle-style-fourier-omp-command">angle_style fourier/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html">angle_style fourier/simple command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html#angle-style-fourier-simple-omp-command">angle_style fourier/simple/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html">angle_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-intel-command">angle_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-kk-command">angle_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-omp-command">angle_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_hybrid.html">angle_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_none.html">angle_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html">angle_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html#angle-style-quartic-omp-command">angle_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_style sdk command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html">angle_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html#angle-style-table-omp-command">angle_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_zero.html">angle_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +170,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="angles.html">Angle Styles</a> »</li>
|
||||
|
||||
<li>angle_style sdk command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +183,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="angle_table.html" class="btn btn-neutral float-right" title="angle_style table command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angle_quartic.html" class="btn btn-neutral" title="angle_style quartic command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -182,6 +254,15 @@ USER-CG-CMM package. See the <a class="reference internal" href="Section_start.
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="angle_table.html" class="btn btn-neutral float-right" title="angle_style table command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angle_quartic.html" class="btn btn-neutral" title="angle_style quartic command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Commands" href="commands.html"/>
|
||||
<link rel="next" title="atom_modify command" href="atom_modify.html"/>
|
||||
<link rel="prev" title="angle_coeff command" href="angle_coeff.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,135 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="commands.html">Commands</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_coeff.html">angle_coeff command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_style command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_modify.html">atom_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_style.html">atom_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="balance.html">balance command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_coeff.html">bond_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_style.html">bond_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_write.html">bond_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="boundary.html">boundary command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="box.html">box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="change_box.html">change_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="clear.html">clear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_modify.html">comm_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_style.html">comm_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute.html">compute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_modify.html">compute_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_atoms.html">create_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_bonds.html">create_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_box.html">create_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_atoms.html">delete_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_bonds.html">delete_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_coeff.html">dihedral_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_style.html">dihedral_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dimension.html">dimension command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="displace_atoms.html">displace_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html">dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-custom-vtk-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">custom/vtk</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-h5md-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">h5md</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-image-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">image</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-movie-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">movie</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-molfile-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">molfile</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_custom_vtk.html">dump custom/vtk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_h5md.html">dump h5md command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html">dump image command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html#dump-movie-command">dump movie command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_modify.html">dump_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_molfile.html">dump molfile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="echo.html">echo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix.html">fix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_modify.html">fix_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group.html">group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html">group2ndx command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html#ndx2group-command">ndx2group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="if.html">if command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_coeff.html">improper_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_style.html">improper_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="include.html">include command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="info.html">info command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="jump.html">jump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_modify.html">kspace_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_style.html">kspace_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="label.html">label command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="lattice.html">lattice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="log.html">log command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="mass.html">mass command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_modify.html">min_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_style.html">min_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="minimize.html">minimize command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="molecule.html">molecule command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neb.html">neb command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neigh_modify.html">neigh_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neighbor.html">neighbor command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="newton.html">newton command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="next.html">next command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="package.html">package command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_coeff.html">pair_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_modify.html">pair_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_style.html">pair_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_write.html">pair_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="partition.html">partition command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="prd.html">prd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="print.html">print command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="processors.html">processors command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="python.html">python command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="quit.html">quit command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_data.html">read_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_dump.html">read_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_restart.html">read_restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="region.html">region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="replicate.html">replicate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="rerun.html">rerun command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="reset_timestep.html">reset_timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="restart.html">restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run.html">run command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run_style.html">run_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="set.html">set command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="shell.html">shell command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="special_bonds.html">special_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="suffix.html">suffix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="tad.html">tad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="temper.html">temper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo.html">thermo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_modify.html">thermo_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_style.html">thermo_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timer.html">timer command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timestep.html">timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="undump.html">undump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="unfix.html">unfix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="units.html">units command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="variable.html">variable command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="velocity.html">velocity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_data.html">write_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_restart.html">write_restart command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +242,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="commands.html">Commands</a> »</li>
|
||||
|
||||
<li>angle_style command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +255,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="atom_modify.html" class="btn btn-neutral float-right" title="atom_modify command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angle_coeff.html" class="btn btn-neutral" title="angle_coeff command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -218,6 +362,15 @@ angle_style none
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="atom_modify.html" class="btn btn-neutral float-right" title="atom_modify command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angle_coeff.html" class="btn btn-neutral" title="angle_coeff command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Angle Styles" href="angles.html"/>
|
||||
<link rel="next" title="angle_style zero command" href="angle_zero.html"/>
|
||||
<link rel="prev" title="angle_style sdk command" href="angle_sdk.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,63 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="angles.html">Angle Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-kk-command">angle_style charmm/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-omp-command">angle_style charmm/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html">angle_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html#angle-style-class2-omp-command">angle_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html">angle_style cosine command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html#angle-style-cosine-omp-command">angle_style cosine/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html">angle_style cosine/delta command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html#angle-style-cosine-delta-omp-command">angle_style cosine/delta/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html">angle_style cosine/periodic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html#angle-style-cosine-periodic-omp-command">angle_style cosine/periodic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html">angle_style cosine/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html#angle-style-cosine-shift-omp-command">angle_style cosine/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html">angle_style cosine/shift/exp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html#angle-style-cosine-shift-exp-omp-command">angle_style cosine/shift/exp/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html">angle_style cosine/squared command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html#angle-style-cosine-squared-omp-command">angle_style cosine/squared/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html">angle_style dipole command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html#angle-style-dipole-omp-command">angle_style dipole/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html">angle_style fourier command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html#angle-style-fourier-omp-command">angle_style fourier/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html">angle_style fourier/simple command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html#angle-style-fourier-simple-omp-command">angle_style fourier/simple/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html">angle_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-intel-command">angle_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-kk-command">angle_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-omp-command">angle_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_hybrid.html">angle_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_none.html">angle_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html">angle_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html#angle-style-quartic-omp-command">angle_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_sdk.html">angle_style sdk command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#angle-style-table-omp-command">angle_style table/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_zero.html">angle_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +170,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="angles.html">Angle Styles</a> »</li>
|
||||
|
||||
<li>angle_style table command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +183,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="angle_zero.html" class="btn btn-neutral float-right" title="angle_style zero command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angle_sdk.html" class="btn btn-neutral" title="angle_style sdk command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -267,6 +339,15 @@ MOLECULE package (which it is by default). See the <a class="reference internal
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="angle_zero.html" class="btn btn-neutral float-right" title="angle_style zero command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angle_sdk.html" class="btn btn-neutral" title="angle_style sdk command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Angle Styles" href="angles.html"/>
|
||||
<link rel="next" title="Dihedral Styles" href="dihedrals.html"/>
|
||||
<link rel="prev" title="angle_style table command" href="angle_table.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,63 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="angles.html">Angle Styles</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-kk-command">angle_style charmm/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-omp-command">angle_style charmm/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html">angle_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html#angle-style-class2-omp-command">angle_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html">angle_style cosine command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html#angle-style-cosine-omp-command">angle_style cosine/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html">angle_style cosine/delta command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html#angle-style-cosine-delta-omp-command">angle_style cosine/delta/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html">angle_style cosine/periodic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html#angle-style-cosine-periodic-omp-command">angle_style cosine/periodic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html">angle_style cosine/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html#angle-style-cosine-shift-omp-command">angle_style cosine/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html">angle_style cosine/shift/exp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html#angle-style-cosine-shift-exp-omp-command">angle_style cosine/shift/exp/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html">angle_style cosine/squared command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html#angle-style-cosine-squared-omp-command">angle_style cosine/squared/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html">angle_style dipole command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html#angle-style-dipole-omp-command">angle_style dipole/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html">angle_style fourier command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html#angle-style-fourier-omp-command">angle_style fourier/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html">angle_style fourier/simple command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html#angle-style-fourier-simple-omp-command">angle_style fourier/simple/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html">angle_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-intel-command">angle_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-kk-command">angle_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-omp-command">angle_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_hybrid.html">angle_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_none.html">angle_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html">angle_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html#angle-style-quartic-omp-command">angle_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_sdk.html">angle_style sdk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html">angle_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html#angle-style-table-omp-command">angle_style table/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_style zero command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
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@ -109,6 +170,8 @@
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<ul class="wy-breadcrumbs">
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<li><a href="Manual.html">Docs</a> »</li>
|
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<li><a href="angles.html">Angle Styles</a> »</li>
|
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|
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<li>angle_style zero command</li>
|
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<li class="wy-breadcrumbs-aside">
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@ -120,6 +183,15 @@
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@ -176,6 +248,15 @@ going to be used to assign an equilibrium angle, e.g. for use with
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying & extending LAMMPS</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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</ul>
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<p class="caption"><span class="caption-text">Index</span></p>
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<ul class="current">
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
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<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1 current"><a class="current reference internal" href="#">Angle Styles</a><ul>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-kk-command">angle_style charmm/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-omp-command">angle_style charmm/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html">angle_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_class2.html#angle-style-class2-omp-command">angle_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html">angle_style cosine command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html#angle-style-cosine-omp-command">angle_style cosine/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html">angle_style cosine/delta command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html#angle-style-cosine-delta-omp-command">angle_style cosine/delta/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html">angle_style cosine/periodic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html#angle-style-cosine-periodic-omp-command">angle_style cosine/periodic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html">angle_style cosine/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html#angle-style-cosine-shift-omp-command">angle_style cosine/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html">angle_style cosine/shift/exp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html#angle-style-cosine-shift-exp-omp-command">angle_style cosine/shift/exp/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html">angle_style cosine/squared command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html#angle-style-cosine-squared-omp-command">angle_style cosine/squared/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html">angle_style dipole command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html#angle-style-dipole-omp-command">angle_style dipole/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html">angle_style fourier command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html#angle-style-fourier-omp-command">angle_style fourier/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html">angle_style fourier/simple command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html#angle-style-fourier-simple-omp-command">angle_style fourier/simple/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html">angle_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-intel-command">angle_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-kk-command">angle_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-omp-command">angle_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_hybrid.html">angle_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_none.html">angle_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html">angle_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html#angle-style-quartic-omp-command">angle_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_sdk.html">angle_style sdk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html">angle_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_table.html#angle-style-table-omp-command">angle_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_zero.html">angle_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
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<div class="section" id="angle-styles">
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<h1>Angle Styles</h1>
|
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<div class="toctree-wrapper compound">
|
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<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_charmm.html">angle_style charmm command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-intel-command">angle_style charmm/intel command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-kk-command">angle_style charmm/kk command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_charmm.html#angle-style-charmm-omp-command">angle_style charmm/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_class2.html">angle_style class2 command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_class2.html#angle-style-class2-omp-command">angle_style class2/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_cosine.html">angle_style cosine command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_cosine.html#angle-style-cosine-omp-command">angle_style cosine/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_cosine_delta.html">angle_style cosine/delta command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_cosine_delta.html#angle-style-cosine-delta-omp-command">angle_style cosine/delta/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_cosine_periodic.html">angle_style cosine/periodic command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_cosine_periodic.html#angle-style-cosine-periodic-omp-command">angle_style cosine/periodic/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_cosine_shift.html">angle_style cosine/shift command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_cosine_shift.html#angle-style-cosine-shift-omp-command">angle_style cosine/shift/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_cosine_shift_exp.html">angle_style cosine/shift/exp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_cosine_shift_exp.html#angle-style-cosine-shift-exp-omp-command">angle_style cosine/shift/exp/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_cosine_squared.html">angle_style cosine/squared command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_cosine_squared.html#angle-style-cosine-squared-omp-command">angle_style cosine/squared/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_dipole.html">angle_style dipole command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_dipole.html#angle-style-dipole-omp-command">angle_style dipole/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_fourier.html">angle_style fourier command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_fourier.html#angle-style-fourier-omp-command">angle_style fourier/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_fourier_simple.html">angle_style fourier/simple command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_fourier_simple.html#angle-style-fourier-simple-omp-command">angle_style fourier/simple/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_harmonic.html">angle_style harmonic command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-intel-command">angle_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-kk-command">angle_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_harmonic.html#angle-style-harmonic-omp-command">angle_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_hybrid.html">angle_style hybrid command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_none.html">angle_style none command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_quartic.html">angle_style quartic command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_quartic.html#angle-style-quartic-omp-command">angle_style quartic/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_sdk.html">angle_style sdk command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_table.html">angle_style table command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_table.html#angle-style-table-omp-command">angle_style table/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_zero.html">angle_style zero command</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
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|
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|
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<a href="bond_zero.html" class="btn btn-neutral" title="bond_style zero command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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||||
|
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<hr/>
|
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|
||||
<div role="contentinfo">
|
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<p>
|
||||
© Copyright 2013 Sandia Corporation.
|
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@ -32,7 +32,10 @@
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<link rel="top" title="LAMMPS documentation" href="index.html"/>
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@ -71,7 +74,8 @@
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<ul>
|
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<p class="caption"><span class="caption-text">User Documentation</span></p>
|
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<ul>
|
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
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|
|
@ -86,6 +90,134 @@
|
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
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</ul>
|
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<p class="caption"><span class="caption-text">Index</span></p>
|
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<ul class="current">
|
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
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<li class="toctree-l1 current"><a class="reference internal" href="commands.html">Commands</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_coeff.html">angle_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_style.html">angle_style command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">atom_modify command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_style.html">atom_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="balance.html">balance command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_coeff.html">bond_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_style.html">bond_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_write.html">bond_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="boundary.html">boundary command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="box.html">box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="change_box.html">change_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="clear.html">clear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_modify.html">comm_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_style.html">comm_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute.html">compute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_modify.html">compute_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_atoms.html">create_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_bonds.html">create_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_box.html">create_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_atoms.html">delete_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_bonds.html">delete_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_coeff.html">dihedral_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_style.html">dihedral_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dimension.html">dimension command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="displace_atoms.html">displace_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html">dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-custom-vtk-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">custom/vtk</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-h5md-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">h5md</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-image-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">image</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-movie-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">movie</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-molfile-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">molfile</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_custom_vtk.html">dump custom/vtk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_h5md.html">dump h5md command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html">dump image command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html#dump-movie-command">dump movie command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_modify.html">dump_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_molfile.html">dump molfile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="echo.html">echo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix.html">fix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_modify.html">fix_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group.html">group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html">group2ndx command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html#ndx2group-command">ndx2group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="if.html">if command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_coeff.html">improper_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_style.html">improper_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="include.html">include command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="info.html">info command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="jump.html">jump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_modify.html">kspace_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_style.html">kspace_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="label.html">label command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="lattice.html">lattice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="log.html">log command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="mass.html">mass command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_modify.html">min_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_style.html">min_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="minimize.html">minimize command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="molecule.html">molecule command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neb.html">neb command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neigh_modify.html">neigh_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neighbor.html">neighbor command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="newton.html">newton command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="next.html">next command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="package.html">package command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_coeff.html">pair_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_modify.html">pair_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_style.html">pair_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_write.html">pair_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="partition.html">partition command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="prd.html">prd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="print.html">print command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="processors.html">processors command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="python.html">python command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="quit.html">quit command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_data.html">read_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_dump.html">read_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_restart.html">read_restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="region.html">region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="replicate.html">replicate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="rerun.html">rerun command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="reset_timestep.html">reset_timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="restart.html">restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run.html">run command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run_style.html">run_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="set.html">set command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="shell.html">shell command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="special_bonds.html">special_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="suffix.html">suffix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="tad.html">tad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="temper.html">temper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo.html">thermo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_modify.html">thermo_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_style.html">thermo_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timer.html">timer command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timestep.html">timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="undump.html">undump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="unfix.html">unfix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="units.html">units command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="variable.html">variable command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="velocity.html">velocity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_data.html">write_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_restart.html">write_restart command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +241,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="commands.html">Commands</a> »</li>
|
||||
|
||||
<li>atom_modify command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +254,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="atom_style.html" class="btn btn-neutral float-right" title="atom_style command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angle_style.html" class="btn btn-neutral" title="angle_style command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -131,10 +274,10 @@
|
|||
<pre class="literal-block">
|
||||
atom_modify keyword values ...
|
||||
</pre>
|
||||
<ul class="simple">
|
||||
<li>one or more keyword/value pairs may be appended</li>
|
||||
<li>keyword = <em>id</em> or <em>map</em> or <em>first</em> or <em>sort</em></li>
|
||||
</ul>
|
||||
<ul>
|
||||
<li><p class="first">one or more keyword/value pairs may be appended</p>
|
||||
</li>
|
||||
<li><p class="first">keyword = <em>id</em> or <em>map</em> or <em>first</em> or <em>sort</em></p>
|
||||
<pre class="literal-block">
|
||||
<em>id</em> value = <em>yes</em> or <em>no</em>
|
||||
<em>map</em> value = <em>array</em> or <em>hash</em>
|
||||
|
|
@ -143,6 +286,8 @@ atom_modify keyword values ...
|
|||
Nfreq = sort atoms spatially every this many time steps
|
||||
binsize = bin size for spatial sorting (distance units)
|
||||
</pre>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
<div class="section" id="examples">
|
||||
<h2>Examples</h2>
|
||||
|
|
@ -283,6 +428,15 @@ cutoff will be used to set the bin size.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="atom_style.html" class="btn btn-neutral float-right" title="atom_style command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="angle_style.html" class="btn btn-neutral" title="angle_style command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Commands" href="commands.html"/>
|
||||
<link rel="next" title="balance command" href="balance.html"/>
|
||||
<link rel="prev" title="atom_modify command" href="atom_modify.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,135 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="commands.html">Commands</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_coeff.html">angle_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_style.html">angle_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_modify.html">atom_modify command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">atom_style command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="balance.html">balance command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_coeff.html">bond_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_style.html">bond_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_write.html">bond_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="boundary.html">boundary command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="box.html">box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="change_box.html">change_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="clear.html">clear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_modify.html">comm_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_style.html">comm_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute.html">compute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_modify.html">compute_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_atoms.html">create_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_bonds.html">create_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_box.html">create_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_atoms.html">delete_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_bonds.html">delete_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_coeff.html">dihedral_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_style.html">dihedral_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dimension.html">dimension command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="displace_atoms.html">displace_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html">dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-custom-vtk-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">custom/vtk</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-h5md-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">h5md</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-image-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">image</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-movie-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">movie</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-molfile-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">molfile</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_custom_vtk.html">dump custom/vtk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_h5md.html">dump h5md command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html">dump image command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html#dump-movie-command">dump movie command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_modify.html">dump_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_molfile.html">dump molfile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="echo.html">echo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix.html">fix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_modify.html">fix_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group.html">group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html">group2ndx command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html#ndx2group-command">ndx2group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="if.html">if command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_coeff.html">improper_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_style.html">improper_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="include.html">include command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="info.html">info command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="jump.html">jump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_modify.html">kspace_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_style.html">kspace_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="label.html">label command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="lattice.html">lattice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="log.html">log command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="mass.html">mass command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_modify.html">min_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_style.html">min_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="minimize.html">minimize command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="molecule.html">molecule command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neb.html">neb command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neigh_modify.html">neigh_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neighbor.html">neighbor command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="newton.html">newton command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="next.html">next command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="package.html">package command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_coeff.html">pair_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_modify.html">pair_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_style.html">pair_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_write.html">pair_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="partition.html">partition command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="prd.html">prd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="print.html">print command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="processors.html">processors command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="python.html">python command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="quit.html">quit command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_data.html">read_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_dump.html">read_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_restart.html">read_restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="region.html">region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="replicate.html">replicate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="rerun.html">rerun command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="reset_timestep.html">reset_timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="restart.html">restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run.html">run command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run_style.html">run_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="set.html">set command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="shell.html">shell command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="special_bonds.html">special_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="suffix.html">suffix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="tad.html">tad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="temper.html">temper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo.html">thermo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_modify.html">thermo_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_style.html">thermo_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timer.html">timer command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timestep.html">timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="undump.html">undump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="unfix.html">unfix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="units.html">units command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="variable.html">variable command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="velocity.html">velocity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_data.html">write_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_restart.html">write_restart command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +242,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="commands.html">Commands</a> »</li>
|
||||
|
||||
<li>atom_style command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +255,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="balance.html" class="btn btn-neutral float-right" title="balance command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="atom_modify.html" class="btn btn-neutral" title="atom_modify command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -131,9 +275,8 @@
|
|||
<pre class="literal-block">
|
||||
atom_style style args
|
||||
</pre>
|
||||
<ul class="simple">
|
||||
<li>style = <em>angle</em> or <em>atomic</em> or <em>body</em> or <em>bond</em> or <em>charge</em> or <em>dipole</em> or <em>dpd</em> or <em>electron</em> or <em>ellipsoid</em> or <em>full</em> or <em>line</em> or <em>meso</em> or <em>molecular</em> or <em>peri</em> or <em>smd</em> or <em>sphere</em> or <em>tri</em> or <em>template</em> or <em>hybrid</em></li>
|
||||
</ul>
|
||||
<ul>
|
||||
<li><p class="first">style = <em>angle</em> or <em>atomic</em> or <em>body</em> or <em>bond</em> or <em>charge</em> or <em>dipole</em> or <em>dpd</em> or <em>electron</em> or <em>ellipsoid</em> or <em>full</em> or <em>line</em> or <em>meso</em> or <em>molecular</em> or <em>peri</em> or <em>smd</em> or <em>sphere</em> or <em>tri</em> or <em>template</em> or <em>hybrid</em></p>
|
||||
<pre class="literal-block">
|
||||
args = none for any style except the following
|
||||
<em>body</em> args = bstyle bstyle-args
|
||||
|
|
@ -144,8 +287,9 @@ args = none for any style except the following
|
|||
template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><span class="doc">molecule</span></a> command
|
||||
<em>hybrid</em> args = list of one or more sub-styles, each with their args
|
||||
</pre>
|
||||
<ul class="simple">
|
||||
<li>accelerated styles (with same args) = <em>angle/kk</em> or <em>atomic/kk</em> or <em>bond/kk</em> or <em>charge/kk</em> or <em>full/kk</em> or <em>molecular/kk</em></li>
|
||||
</li>
|
||||
<li><p class="first">accelerated styles (with same args) = <em>angle/kk</em> or <em>atomic/kk</em> or <em>bond/kk</em> or <em>charge/kk</em> or <em>full/kk</em> or <em>molecular/kk</em></p>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
<div class="section" id="examples">
|
||||
|
|
@ -447,6 +591,15 @@ hydrodyanmics (SPH). See <a class="reference external" href="USER/sph/SPH_LAMMP
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="balance.html" class="btn btn-neutral float-right" title="balance command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="atom_modify.html" class="btn btn-neutral" title="atom_modify command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Commands" href="commands.html"/>
|
||||
<link rel="next" title="bond_coeff command" href="bond_coeff.html"/>
|
||||
<link rel="prev" title="atom_style command" href="atom_style.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,134 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="commands.html">Commands</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_coeff.html">angle_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_style.html">angle_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_modify.html">atom_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_style.html">atom_style command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">balance command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_coeff.html">bond_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_style.html">bond_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_write.html">bond_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="boundary.html">boundary command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="box.html">box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="change_box.html">change_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="clear.html">clear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_modify.html">comm_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_style.html">comm_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute.html">compute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_modify.html">compute_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_atoms.html">create_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_bonds.html">create_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_box.html">create_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_atoms.html">delete_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_bonds.html">delete_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_coeff.html">dihedral_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_style.html">dihedral_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dimension.html">dimension command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="displace_atoms.html">displace_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html">dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-custom-vtk-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">custom/vtk</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-h5md-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">h5md</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-image-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">image</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-movie-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">movie</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-molfile-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">molfile</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_custom_vtk.html">dump custom/vtk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_h5md.html">dump h5md command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html">dump image command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html#dump-movie-command">dump movie command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_modify.html">dump_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_molfile.html">dump molfile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="echo.html">echo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix.html">fix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_modify.html">fix_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group.html">group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html">group2ndx command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html#ndx2group-command">ndx2group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="if.html">if command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_coeff.html">improper_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_style.html">improper_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="include.html">include command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="info.html">info command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="jump.html">jump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_modify.html">kspace_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_style.html">kspace_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="label.html">label command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="lattice.html">lattice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="log.html">log command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="mass.html">mass command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_modify.html">min_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_style.html">min_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="minimize.html">minimize command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="molecule.html">molecule command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neb.html">neb command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neigh_modify.html">neigh_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neighbor.html">neighbor command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="newton.html">newton command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="next.html">next command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="package.html">package command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_coeff.html">pair_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_modify.html">pair_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_style.html">pair_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_write.html">pair_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="partition.html">partition command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="prd.html">prd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="print.html">print command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="processors.html">processors command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="python.html">python command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="quit.html">quit command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_data.html">read_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_dump.html">read_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_restart.html">read_restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="region.html">region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="replicate.html">replicate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="rerun.html">rerun command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="reset_timestep.html">reset_timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="restart.html">restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run.html">run command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run_style.html">run_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="set.html">set command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="shell.html">shell command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="special_bonds.html">special_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="suffix.html">suffix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="tad.html">tad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="temper.html">temper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo.html">thermo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_modify.html">thermo_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_style.html">thermo_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timer.html">timer command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timestep.html">timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="undump.html">undump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="unfix.html">unfix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="units.html">units command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="variable.html">variable command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="velocity.html">velocity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_data.html">write_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_restart.html">write_restart command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +241,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="commands.html">Commands</a> »</li>
|
||||
|
||||
<li>balance command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +254,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="bond_coeff.html" class="btn btn-neutral float-right" title="bond_coeff command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="atom_style.html" class="btn btn-neutral" title="atom_style command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -131,11 +274,12 @@
|
|||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">balance</span> <span class="n">thresh</span> <span class="n">style</span> <span class="n">args</span> <span class="o">...</span> <span class="n">keyword</span> <span class="n">value</span> <span class="o">...</span>
|
||||
</pre></div>
|
||||
</div>
|
||||
<ul class="simple">
|
||||
<li>thresh = imbalance threshhold that must be exceeded to perform a re-balance</li>
|
||||
<li>one style/arg pair can be used (or multiple for <em>x</em>,<em>y</em>,<em>z</em>)</li>
|
||||
<li>style = <em>x</em> or <em>y</em> or <em>z</em> or <em>shift</em> or <em>rcb</em></li>
|
||||
</ul>
|
||||
<ul>
|
||||
<li><p class="first">thresh = imbalance threshhold that must be exceeded to perform a re-balance</p>
|
||||
</li>
|
||||
<li><p class="first">one style/arg pair can be used (or multiple for <em>x</em>,<em>y</em>,<em>z</em>)</p>
|
||||
</li>
|
||||
<li><p class="first">style = <em>x</em> or <em>y</em> or <em>z</em> or <em>shift</em> or <em>rcb</em></p>
|
||||
<pre class="literal-block">
|
||||
<em>x</em> args = <em>uniform</em> or Px-1 numbers between 0 and 1
|
||||
<em>uniform</em> = evenly spaced cuts between processors in x dimension
|
||||
|
|
@ -155,14 +299,16 @@
|
|||
stopthresh = stop balancing when this imbalance threshhold is reached
|
||||
<em>rcb</em> args = none
|
||||
</pre>
|
||||
<ul class="simple">
|
||||
<li>zero or more keyword/value pairs may be appended</li>
|
||||
<li>keyword = <em>out</em></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><p class="first">zero or more keyword/value pairs may be appended</p>
|
||||
</li>
|
||||
<li><p class="first">keyword = <em>out</em></p>
|
||||
<pre class="literal-block">
|
||||
<em>out</em> value = filename
|
||||
filename = write each processor's sub-domain to a file
|
||||
</pre>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
<div class="section" id="examples">
|
||||
<h2>Examples</h2>
|
||||
|
|
@ -482,6 +628,15 @@ appear in <em>dimstr</em> for the <em>shift</em> style.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="bond_coeff.html" class="btn btn-neutral float-right" title="bond_coeff command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="atom_style.html" class="btn btn-neutral" title="atom_style command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Tutorials" href="tutorials.html"/>
|
||||
<link rel="next" title="Manifolds (surfacse)" href="manifolds.html"/>
|
||||
<link rel="prev" title="LAMMPS GitHub tutorial" href="tutorial_github.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,24 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="tutorials.html">Tutorials</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="tutorial_drude.html">Tutorial for Thermalized Drude oscillators in LAMMPS</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="tutorial_github.html">LAMMPS GitHub tutorial</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">Body particles</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="manifolds.html">Manifolds (surfacse)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +131,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="tutorials.html">Tutorials</a> »</li>
|
||||
|
||||
<li>Body particles</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +144,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
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<a href="manifolds.html" class="btn btn-neutral float-right" title="Manifolds (surfacse)" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<a href="tutorial_github.html" class="btn btn-neutral" title="LAMMPS GitHub tutorial" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -398,6 +431,15 @@ Particuology, 6, 455 (2008).</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="manifolds.html" class="btn btn-neutral float-right" title="Manifolds (surfacse)" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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||||
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<a href="tutorial_github.html" class="btn btn-neutral" title="LAMMPS GitHub tutorial" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Bonds" href="bonds.html"/>
|
||||
<link rel="next" title="bond_style fene command" href="bond_fene.html"/>
|
||||
<link rel="prev" title="Bonds" href="bonds.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,54 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="bonds.html">Bonds</a><ul class="current">
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">bond_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#bond-style-class2-omp-command">bond_style class2/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html">bond_style fene command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-intel-command">bond_style fene/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-kk-command">bond_style fene/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-omp-command">bond_style fene/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html">bond_style fene/expand command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html#bond-style-fene-expand-omp-command">bond_style fene/expand/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html">bond_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-intel-command">bond_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-kk-command">bond_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-omp-command">bond_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html">bond_style harmonic/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html#bond-style-harmonic-shift-omp-command">bond_style harmonic/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html">bond_style harmonic/shift/cut command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html#bond-style-harmonic-shift-cut-omp-command">bond_style harmonic/shift/cut/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_hybrid.html">bond_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html">bond_style morse command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html#bond-style-morse-omp-command">bond_style morse/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_none.html">bond_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html">bond_style nonlinear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html#bond-style-nonlinear-omp-command">bond_style nonlinear/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html">bond_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html#bond-style-quartic-omp-command">bond_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html">bond_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html#bond-style-table-omp-command">bond_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_zero.html">bond_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +161,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="bonds.html">Bonds</a> »</li>
|
||||
|
||||
<li>bond_style class2 command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +174,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="bond_fene.html" class="btn btn-neutral float-right" title="bond_style fene command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="bonds.html" class="btn btn-neutral" title="Bonds" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -196,6 +259,15 @@ for more info on packages.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="bond_fene.html" class="btn btn-neutral float-right" title="bond_style fene command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="bonds.html" class="btn btn-neutral" title="Bonds" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Commands" href="commands.html"/>
|
||||
<link rel="next" title="bond_style command" href="bond_style.html"/>
|
||||
<link rel="prev" title="balance command" href="balance.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,134 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="commands.html">Commands</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_coeff.html">angle_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_style.html">angle_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_modify.html">atom_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_style.html">atom_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="balance.html">balance command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">bond_coeff command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_style.html">bond_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_write.html">bond_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="boundary.html">boundary command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="box.html">box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="change_box.html">change_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="clear.html">clear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_modify.html">comm_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_style.html">comm_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute.html">compute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_modify.html">compute_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_atoms.html">create_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_bonds.html">create_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_box.html">create_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_atoms.html">delete_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_bonds.html">delete_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_coeff.html">dihedral_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_style.html">dihedral_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dimension.html">dimension command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="displace_atoms.html">displace_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html">dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-custom-vtk-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">custom/vtk</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-h5md-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">h5md</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-image-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">image</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-movie-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">movie</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-molfile-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">molfile</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_custom_vtk.html">dump custom/vtk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_h5md.html">dump h5md command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html">dump image command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html#dump-movie-command">dump movie command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_modify.html">dump_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_molfile.html">dump molfile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="echo.html">echo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix.html">fix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_modify.html">fix_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group.html">group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html">group2ndx command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html#ndx2group-command">ndx2group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="if.html">if command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_coeff.html">improper_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_style.html">improper_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="include.html">include command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="info.html">info command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="jump.html">jump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_modify.html">kspace_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_style.html">kspace_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="label.html">label command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="lattice.html">lattice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="log.html">log command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="mass.html">mass command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_modify.html">min_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_style.html">min_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="minimize.html">minimize command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="molecule.html">molecule command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neb.html">neb command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neigh_modify.html">neigh_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neighbor.html">neighbor command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="newton.html">newton command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="next.html">next command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="package.html">package command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_coeff.html">pair_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_modify.html">pair_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_style.html">pair_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_write.html">pair_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="partition.html">partition command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="prd.html">prd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="print.html">print command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="processors.html">processors command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="python.html">python command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="quit.html">quit command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_data.html">read_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_dump.html">read_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_restart.html">read_restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="region.html">region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="replicate.html">replicate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="rerun.html">rerun command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="reset_timestep.html">reset_timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="restart.html">restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run.html">run command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run_style.html">run_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="set.html">set command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="shell.html">shell command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="special_bonds.html">special_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="suffix.html">suffix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="tad.html">tad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="temper.html">temper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo.html">thermo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_modify.html">thermo_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_style.html">thermo_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timer.html">timer command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timestep.html">timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="undump.html">undump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="unfix.html">unfix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="units.html">units command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="variable.html">variable command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="velocity.html">velocity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_data.html">write_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_restart.html">write_restart command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +241,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="commands.html">Commands</a> »</li>
|
||||
|
||||
<li>bond_coeff command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +254,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="bond_style.html" class="btn btn-neutral float-right" title="bond_style command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="balance.html" class="btn btn-neutral" title="balance command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -216,6 +359,15 @@ either in the input script or in a data file.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="bond_style.html" class="btn btn-neutral float-right" title="bond_style command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="balance.html" class="btn btn-neutral" title="balance command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Bonds" href="bonds.html"/>
|
||||
<link rel="next" title="bond_style fene/expand command" href="bond_fene_expand.html"/>
|
||||
<link rel="prev" title="bond_style class2 command" href="bond_class2.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,54 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="bonds.html">Bonds</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html">bond_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html#bond-style-class2-omp-command">bond_style class2/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">bond_style fene command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#bond-style-fene-intel-command">bond_style fene/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#bond-style-fene-kk-command">bond_style fene/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#bond-style-fene-omp-command">bond_style fene/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html">bond_style fene/expand command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html#bond-style-fene-expand-omp-command">bond_style fene/expand/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html">bond_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-intel-command">bond_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-kk-command">bond_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-omp-command">bond_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html">bond_style harmonic/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html#bond-style-harmonic-shift-omp-command">bond_style harmonic/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html">bond_style harmonic/shift/cut command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html#bond-style-harmonic-shift-cut-omp-command">bond_style harmonic/shift/cut/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_hybrid.html">bond_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html">bond_style morse command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html#bond-style-morse-omp-command">bond_style morse/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_none.html">bond_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html">bond_style nonlinear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html#bond-style-nonlinear-omp-command">bond_style nonlinear/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html">bond_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html#bond-style-quartic-omp-command">bond_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html">bond_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html#bond-style-table-omp-command">bond_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_zero.html">bond_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +161,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="bonds.html">Bonds</a> »</li>
|
||||
|
||||
<li>bond_style fene command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +174,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="bond_fene_expand.html" class="btn btn-neutral float-right" title="bond_style fene/expand command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="bond_class2.html" class="btn btn-neutral" title="bond_style class2 command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -207,6 +270,15 @@ style. LAMMPS will issue a warning it that’s not the case.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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||||
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<a href="bond_fene_expand.html" class="btn btn-neutral float-right" title="bond_style fene/expand command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="bond_class2.html" class="btn btn-neutral" title="bond_style class2 command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Bonds" href="bonds.html"/>
|
||||
<link rel="next" title="bond_style harmonic command" href="bond_harmonic.html"/>
|
||||
<link rel="prev" title="bond_style fene command" href="bond_fene.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,54 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="bonds.html">Bonds</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html">bond_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html#bond-style-class2-omp-command">bond_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html">bond_style fene command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-intel-command">bond_style fene/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-kk-command">bond_style fene/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-omp-command">bond_style fene/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">bond_style fene/expand command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#bond-style-fene-expand-omp-command">bond_style fene/expand/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html">bond_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-intel-command">bond_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-kk-command">bond_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-omp-command">bond_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html">bond_style harmonic/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html#bond-style-harmonic-shift-omp-command">bond_style harmonic/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html">bond_style harmonic/shift/cut command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html#bond-style-harmonic-shift-cut-omp-command">bond_style harmonic/shift/cut/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_hybrid.html">bond_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html">bond_style morse command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html#bond-style-morse-omp-command">bond_style morse/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_none.html">bond_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html">bond_style nonlinear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html#bond-style-nonlinear-omp-command">bond_style nonlinear/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html">bond_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html#bond-style-quartic-omp-command">bond_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html">bond_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html#bond-style-table-omp-command">bond_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_zero.html">bond_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +161,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="bonds.html">Bonds</a> »</li>
|
||||
|
||||
<li>bond_style fene/expand command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +174,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="bond_harmonic.html" class="btn btn-neutral float-right" title="bond_style harmonic command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="bond_fene.html" class="btn btn-neutral" title="bond_style fene command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -205,6 +268,15 @@ style. LAMMPS will issue a warning it that’s not the case.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="bond_harmonic.html" class="btn btn-neutral float-right" title="bond_style harmonic command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="bond_fene.html" class="btn btn-neutral" title="bond_style fene command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Bonds" href="bonds.html"/>
|
||||
<link rel="next" title="bond_style harmonic/shift command" href="bond_harmonic_shift.html"/>
|
||||
<link rel="prev" title="bond_style fene/expand command" href="bond_fene_expand.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,54 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="bonds.html">Bonds</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html">bond_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html#bond-style-class2-omp-command">bond_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html">bond_style fene command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-intel-command">bond_style fene/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-kk-command">bond_style fene/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-omp-command">bond_style fene/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html">bond_style fene/expand command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html#bond-style-fene-expand-omp-command">bond_style fene/expand/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">bond_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#bond-style-harmonic-intel-command">bond_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#bond-style-harmonic-kk-command">bond_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#bond-style-harmonic-omp-command">bond_style harmonic/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html">bond_style harmonic/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html#bond-style-harmonic-shift-omp-command">bond_style harmonic/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html">bond_style harmonic/shift/cut command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html#bond-style-harmonic-shift-cut-omp-command">bond_style harmonic/shift/cut/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_hybrid.html">bond_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html">bond_style morse command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html#bond-style-morse-omp-command">bond_style morse/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_none.html">bond_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html">bond_style nonlinear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html#bond-style-nonlinear-omp-command">bond_style nonlinear/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html">bond_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html#bond-style-quartic-omp-command">bond_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html">bond_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html#bond-style-table-omp-command">bond_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_zero.html">bond_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +161,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="bonds.html">Bonds</a> »</li>
|
||||
|
||||
<li>bond_style harmonic command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +174,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
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|
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<a href="bond_harmonic_shift.html" class="btn btn-neutral float-right" title="bond_style harmonic/shift command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="bond_fene_expand.html" class="btn btn-neutral" title="bond_style fene/expand command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -197,6 +260,15 @@ MOLECULE package (which it is by default). See the <a class="reference internal
|
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</div>
|
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<footer>
|
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|
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<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="bond_harmonic_shift.html" class="btn btn-neutral float-right" title="bond_style harmonic/shift command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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|
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|
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<a href="bond_fene_expand.html" class="btn btn-neutral" title="bond_style fene/expand command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Bonds" href="bonds.html"/>
|
||||
<link rel="next" title="bond_style harmonic/shift/cut command" href="bond_harmonic_shift_cut.html"/>
|
||||
<link rel="prev" title="bond_style harmonic command" href="bond_harmonic.html"/>
|
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|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
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|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,54 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="bonds.html">Bonds</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html">bond_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html#bond-style-class2-omp-command">bond_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html">bond_style fene command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-intel-command">bond_style fene/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-kk-command">bond_style fene/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-omp-command">bond_style fene/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html">bond_style fene/expand command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html#bond-style-fene-expand-omp-command">bond_style fene/expand/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html">bond_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-intel-command">bond_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-kk-command">bond_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-omp-command">bond_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">bond_style harmonic/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#bond-style-harmonic-shift-omp-command">bond_style harmonic/shift/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html">bond_style harmonic/shift/cut command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html#bond-style-harmonic-shift-cut-omp-command">bond_style harmonic/shift/cut/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_hybrid.html">bond_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html">bond_style morse command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html#bond-style-morse-omp-command">bond_style morse/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_none.html">bond_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html">bond_style nonlinear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html#bond-style-nonlinear-omp-command">bond_style nonlinear/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html">bond_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html#bond-style-quartic-omp-command">bond_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html">bond_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html#bond-style-table-omp-command">bond_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_zero.html">bond_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +161,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="bonds.html">Bonds</a> »</li>
|
||||
|
||||
<li>bond_style harmonic/shift command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +174,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
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|
||||
<a href="bond_harmonic_shift_cut.html" class="btn btn-neutral float-right" title="bond_style harmonic/shift/cut command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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|
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</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -196,6 +259,15 @@ section for more info on packages.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Bonds" href="bonds.html"/>
|
||||
<link rel="next" title="bond_style hybrid command" href="bond_hybrid.html"/>
|
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<link rel="prev" title="bond_style harmonic/shift command" href="bond_harmonic_shift.html"/>
|
||||
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||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,54 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="bonds.html">Bonds</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html">bond_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html#bond-style-class2-omp-command">bond_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html">bond_style fene command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-intel-command">bond_style fene/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-kk-command">bond_style fene/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-omp-command">bond_style fene/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html">bond_style fene/expand command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html#bond-style-fene-expand-omp-command">bond_style fene/expand/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html">bond_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-intel-command">bond_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-kk-command">bond_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-omp-command">bond_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html">bond_style harmonic/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html#bond-style-harmonic-shift-omp-command">bond_style harmonic/shift/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">bond_style harmonic/shift/cut command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#bond-style-harmonic-shift-cut-omp-command">bond_style harmonic/shift/cut/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_hybrid.html">bond_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html">bond_style morse command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html#bond-style-morse-omp-command">bond_style morse/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_none.html">bond_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html">bond_style nonlinear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html#bond-style-nonlinear-omp-command">bond_style nonlinear/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html">bond_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html#bond-style-quartic-omp-command">bond_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html">bond_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html#bond-style-table-omp-command">bond_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_zero.html">bond_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +161,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="bonds.html">Bonds</a> »</li>
|
||||
|
||||
<li>bond_style harmonic/shift/cut command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +174,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
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<a href="bond_hybrid.html" class="btn btn-neutral float-right" title="bond_style hybrid command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
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|
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</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
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|
|
@ -197,6 +260,15 @@ section for more info on packages.</p>
|
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</div>
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<footer>
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<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="bond_hybrid.html" class="btn btn-neutral float-right" title="bond_style hybrid command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<a href="bond_harmonic_shift.html" class="btn btn-neutral" title="bond_style harmonic/shift command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
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|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Bonds" href="bonds.html"/>
|
||||
<link rel="next" title="bond_style morse command" href="bond_morse.html"/>
|
||||
<link rel="prev" title="bond_style harmonic/shift/cut command" href="bond_harmonic_shift_cut.html"/>
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||||
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<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
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|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,54 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
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||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="bonds.html">Bonds</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html">bond_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html#bond-style-class2-omp-command">bond_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html">bond_style fene command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-intel-command">bond_style fene/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-kk-command">bond_style fene/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-omp-command">bond_style fene/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html">bond_style fene/expand command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html#bond-style-fene-expand-omp-command">bond_style fene/expand/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html">bond_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-intel-command">bond_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-kk-command">bond_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-omp-command">bond_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html">bond_style harmonic/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html#bond-style-harmonic-shift-omp-command">bond_style harmonic/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html">bond_style harmonic/shift/cut command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html#bond-style-harmonic-shift-cut-omp-command">bond_style harmonic/shift/cut/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">bond_style hybrid command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html">bond_style morse command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html#bond-style-morse-omp-command">bond_style morse/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_none.html">bond_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html">bond_style nonlinear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html#bond-style-nonlinear-omp-command">bond_style nonlinear/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html">bond_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html#bond-style-quartic-omp-command">bond_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html">bond_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html#bond-style-table-omp-command">bond_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_zero.html">bond_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +161,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="bonds.html">Bonds</a> »</li>
|
||||
|
||||
<li>bond_style hybrid command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +174,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="bond_morse.html" class="btn btn-neutral float-right" title="bond_style morse command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="bond_harmonic_shift_cut.html" class="btn btn-neutral" title="bond_style harmonic/shift/cut command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -197,6 +260,15 @@ file, you need to re-specify bond_coeff commands.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="bond_morse.html" class="btn btn-neutral float-right" title="bond_style morse command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="bond_harmonic_shift_cut.html" class="btn btn-neutral" title="bond_style harmonic/shift/cut command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Bonds" href="bonds.html"/>
|
||||
<link rel="next" title="bond_style none command" href="bond_none.html"/>
|
||||
<link rel="prev" title="bond_style hybrid command" href="bond_hybrid.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,54 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="bonds.html">Bonds</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html">bond_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html#bond-style-class2-omp-command">bond_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html">bond_style fene command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-intel-command">bond_style fene/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-kk-command">bond_style fene/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-omp-command">bond_style fene/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html">bond_style fene/expand command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html#bond-style-fene-expand-omp-command">bond_style fene/expand/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html">bond_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-intel-command">bond_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-kk-command">bond_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-omp-command">bond_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html">bond_style harmonic/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html#bond-style-harmonic-shift-omp-command">bond_style harmonic/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html">bond_style harmonic/shift/cut command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html#bond-style-harmonic-shift-cut-omp-command">bond_style harmonic/shift/cut/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_hybrid.html">bond_style hybrid command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">bond_style morse command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#bond-style-morse-omp-command">bond_style morse/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_none.html">bond_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html">bond_style nonlinear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html#bond-style-nonlinear-omp-command">bond_style nonlinear/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html">bond_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html#bond-style-quartic-omp-command">bond_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html">bond_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html#bond-style-table-omp-command">bond_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_zero.html">bond_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +161,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="bonds.html">Bonds</a> »</li>
|
||||
|
||||
<li>bond_style morse command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +174,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="bond_none.html" class="btn btn-neutral float-right" title="bond_style none command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="bond_hybrid.html" class="btn btn-neutral" title="bond_style hybrid command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -192,6 +255,15 @@ MOLECULE package (which it is by default). See the <a class="reference internal
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="bond_none.html" class="btn btn-neutral float-right" title="bond_style none command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="bond_hybrid.html" class="btn btn-neutral" title="bond_style hybrid command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Bonds" href="bonds.html"/>
|
||||
<link rel="next" title="bond_style nonlinear command" href="bond_nonlinear.html"/>
|
||||
<link rel="prev" title="bond_style morse command" href="bond_morse.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,53 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="bonds.html">Bonds</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html">bond_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html#bond-style-class2-omp-command">bond_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html">bond_style fene command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-intel-command">bond_style fene/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-kk-command">bond_style fene/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-omp-command">bond_style fene/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html">bond_style fene/expand command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html#bond-style-fene-expand-omp-command">bond_style fene/expand/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html">bond_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-intel-command">bond_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-kk-command">bond_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-omp-command">bond_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html">bond_style harmonic/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html#bond-style-harmonic-shift-omp-command">bond_style harmonic/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html">bond_style harmonic/shift/cut command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html#bond-style-harmonic-shift-cut-omp-command">bond_style harmonic/shift/cut/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_hybrid.html">bond_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html">bond_style morse command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html#bond-style-morse-omp-command">bond_style morse/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">bond_style none command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html">bond_style nonlinear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html#bond-style-nonlinear-omp-command">bond_style nonlinear/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html">bond_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html#bond-style-quartic-omp-command">bond_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html">bond_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html#bond-style-table-omp-command">bond_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_zero.html">bond_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +160,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="bonds.html">Bonds</a> »</li>
|
||||
|
||||
<li>bond_style none command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +173,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="bond_nonlinear.html" class="btn btn-neutral float-right" title="bond_style nonlinear command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="bond_morse.html" class="btn btn-neutral" title="bond_style morse command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -161,6 +223,15 @@ calculate bond statistics, but compute no bond interactions.</p>
|
|||
</div>
|
||||
<footer>
|
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|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="bond_nonlinear.html" class="btn btn-neutral float-right" title="bond_style nonlinear command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="bond_morse.html" class="btn btn-neutral" title="bond_style morse command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Bonds" href="bonds.html"/>
|
||||
<link rel="next" title="bond_style quartic command" href="bond_quartic.html"/>
|
||||
<link rel="prev" title="bond_style none command" href="bond_none.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,54 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="bonds.html">Bonds</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html">bond_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html#bond-style-class2-omp-command">bond_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html">bond_style fene command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-intel-command">bond_style fene/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-kk-command">bond_style fene/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-omp-command">bond_style fene/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html">bond_style fene/expand command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html#bond-style-fene-expand-omp-command">bond_style fene/expand/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html">bond_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-intel-command">bond_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-kk-command">bond_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-omp-command">bond_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html">bond_style harmonic/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html#bond-style-harmonic-shift-omp-command">bond_style harmonic/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html">bond_style harmonic/shift/cut command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html#bond-style-harmonic-shift-cut-omp-command">bond_style harmonic/shift/cut/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_hybrid.html">bond_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html">bond_style morse command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html#bond-style-morse-omp-command">bond_style morse/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_none.html">bond_style none command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">bond_style nonlinear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#bond-style-nonlinear-omp-command">bond_style nonlinear/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html">bond_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html#bond-style-quartic-omp-command">bond_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html">bond_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html#bond-style-table-omp-command">bond_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_zero.html">bond_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +161,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="bonds.html">Bonds</a> »</li>
|
||||
|
||||
<li>bond_style nonlinear command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +174,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="bond_quartic.html" class="btn btn-neutral float-right" title="bond_style quartic command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
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||||
|
||||
<a href="bond_none.html" class="btn btn-neutral" title="bond_style none command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -194,6 +257,15 @@ MOLECULE package (which it is by default). See the <a class="reference internal
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="bond_quartic.html" class="btn btn-neutral float-right" title="bond_style quartic command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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|
||||
|
||||
<a href="bond_none.html" class="btn btn-neutral" title="bond_style none command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Bonds" href="bonds.html"/>
|
||||
<link rel="next" title="bond_style table command" href="bond_table.html"/>
|
||||
<link rel="prev" title="bond_style nonlinear command" href="bond_nonlinear.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,54 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="bonds.html">Bonds</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html">bond_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html#bond-style-class2-omp-command">bond_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html">bond_style fene command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-intel-command">bond_style fene/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-kk-command">bond_style fene/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-omp-command">bond_style fene/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html">bond_style fene/expand command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html#bond-style-fene-expand-omp-command">bond_style fene/expand/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html">bond_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-intel-command">bond_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-kk-command">bond_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-omp-command">bond_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html">bond_style harmonic/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html#bond-style-harmonic-shift-omp-command">bond_style harmonic/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html">bond_style harmonic/shift/cut command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html#bond-style-harmonic-shift-cut-omp-command">bond_style harmonic/shift/cut/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_hybrid.html">bond_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html">bond_style morse command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html#bond-style-morse-omp-command">bond_style morse/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_none.html">bond_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html">bond_style nonlinear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html#bond-style-nonlinear-omp-command">bond_style nonlinear/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">bond_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#bond-style-quartic-omp-command">bond_style quartic/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html">bond_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html#bond-style-table-omp-command">bond_style table/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_zero.html">bond_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +161,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="bonds.html">Bonds</a> »</li>
|
||||
|
||||
<li>bond_style quartic command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +174,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
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|
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<a href="bond_table.html" class="btn btn-neutral float-right" title="bond_style table command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
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|
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|
||||
<a href="bond_nonlinear.html" class="btn btn-neutral" title="bond_style nonlinear command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
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</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -226,6 +289,15 @@ dihedral, etc) cannot be used with <em>quartic</em> bonds.</p>
|
|||
</div>
|
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<footer>
|
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|
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<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="bond_table.html" class="btn btn-neutral float-right" title="bond_style table command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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|
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</div>
|
||||
|
||||
|
||||
<hr/>
|
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|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Commands" href="commands.html"/>
|
||||
<link rel="next" title="bond_write command" href="bond_write.html"/>
|
||||
<link rel="prev" title="bond_coeff command" href="bond_coeff.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,135 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="commands.html">Commands</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_coeff.html">angle_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_style.html">angle_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_modify.html">atom_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_style.html">atom_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="balance.html">balance command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_coeff.html">bond_coeff command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">bond_style command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_write.html">bond_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="boundary.html">boundary command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="box.html">box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="change_box.html">change_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="clear.html">clear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_modify.html">comm_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_style.html">comm_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute.html">compute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_modify.html">compute_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_atoms.html">create_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_bonds.html">create_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_box.html">create_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_atoms.html">delete_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_bonds.html">delete_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_coeff.html">dihedral_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_style.html">dihedral_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dimension.html">dimension command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="displace_atoms.html">displace_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html">dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-custom-vtk-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">custom/vtk</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-h5md-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">h5md</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-image-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">image</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-movie-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">movie</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-molfile-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">molfile</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_custom_vtk.html">dump custom/vtk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_h5md.html">dump h5md command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html">dump image command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html#dump-movie-command">dump movie command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_modify.html">dump_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_molfile.html">dump molfile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="echo.html">echo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix.html">fix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_modify.html">fix_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group.html">group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html">group2ndx command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html#ndx2group-command">ndx2group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="if.html">if command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_coeff.html">improper_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_style.html">improper_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="include.html">include command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="info.html">info command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="jump.html">jump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_modify.html">kspace_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_style.html">kspace_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="label.html">label command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="lattice.html">lattice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="log.html">log command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="mass.html">mass command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_modify.html">min_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_style.html">min_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="minimize.html">minimize command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="molecule.html">molecule command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neb.html">neb command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neigh_modify.html">neigh_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neighbor.html">neighbor command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="newton.html">newton command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="next.html">next command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="package.html">package command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_coeff.html">pair_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_modify.html">pair_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_style.html">pair_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_write.html">pair_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="partition.html">partition command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="prd.html">prd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="print.html">print command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="processors.html">processors command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="python.html">python command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="quit.html">quit command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_data.html">read_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_dump.html">read_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_restart.html">read_restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="region.html">region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="replicate.html">replicate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="rerun.html">rerun command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="reset_timestep.html">reset_timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="restart.html">restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run.html">run command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run_style.html">run_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="set.html">set command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="shell.html">shell command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="special_bonds.html">special_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="suffix.html">suffix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="tad.html">tad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="temper.html">temper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo.html">thermo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_modify.html">thermo_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_style.html">thermo_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timer.html">timer command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timestep.html">timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="undump.html">undump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="unfix.html">unfix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="units.html">units command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="variable.html">variable command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="velocity.html">velocity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_data.html">write_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_restart.html">write_restart command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +242,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="commands.html">Commands</a> »</li>
|
||||
|
||||
<li>bond_style command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +255,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="bond_write.html" class="btn btn-neutral float-right" title="bond_write command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
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|
||||
<a href="bond_coeff.html" class="btn btn-neutral" title="bond_coeff command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
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|
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</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -226,6 +370,15 @@ package.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
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|
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<a href="bond_write.html" class="btn btn-neutral float-right" title="bond_write command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
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|
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|
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<a href="bond_coeff.html" class="btn btn-neutral" title="bond_coeff command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Bonds" href="bonds.html"/>
|
||||
<link rel="next" title="bond_style zero command" href="bond_zero.html"/>
|
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<link rel="prev" title="bond_style quartic command" href="bond_quartic.html"/>
|
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<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,54 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="bonds.html">Bonds</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html">bond_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html#bond-style-class2-omp-command">bond_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html">bond_style fene command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-intel-command">bond_style fene/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-kk-command">bond_style fene/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-omp-command">bond_style fene/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html">bond_style fene/expand command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html#bond-style-fene-expand-omp-command">bond_style fene/expand/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html">bond_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-intel-command">bond_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-kk-command">bond_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-omp-command">bond_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html">bond_style harmonic/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html#bond-style-harmonic-shift-omp-command">bond_style harmonic/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html">bond_style harmonic/shift/cut command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html#bond-style-harmonic-shift-cut-omp-command">bond_style harmonic/shift/cut/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_hybrid.html">bond_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html">bond_style morse command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html#bond-style-morse-omp-command">bond_style morse/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_none.html">bond_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html">bond_style nonlinear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html#bond-style-nonlinear-omp-command">bond_style nonlinear/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html">bond_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html#bond-style-quartic-omp-command">bond_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">bond_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="#bond-style-table-omp-command">bond_style table/omp command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_zero.html">bond_style zero command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +161,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="bonds.html">Bonds</a> »</li>
|
||||
|
||||
<li>bond_style table command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +174,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
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|
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<a href="bond_zero.html" class="btn btn-neutral float-right" title="bond_style zero command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
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|
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<a href="bond_quartic.html" class="btn btn-neutral" title="bond_style quartic command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -264,6 +327,15 @@ MOLECULE package (which it is by default). See the <a class="reference internal
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</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="bond_zero.html" class="btn btn-neutral float-right" title="bond_style zero command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<a href="bond_quartic.html" class="btn btn-neutral" title="bond_style quartic command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Commands" href="commands.html"/>
|
||||
<link rel="next" title="boundary command" href="boundary.html"/>
|
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<link rel="prev" title="bond_style command" href="bond_style.html"/>
|
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|
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|
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<script src="_static/js/modernizr.min.js"></script>
|
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|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,134 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
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<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
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<li class="toctree-l1 current"><a class="reference internal" href="commands.html">Commands</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_coeff.html">angle_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_style.html">angle_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_modify.html">atom_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_style.html">atom_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="balance.html">balance command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_coeff.html">bond_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_style.html">bond_style command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">bond_write command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="boundary.html">boundary command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="box.html">box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="change_box.html">change_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="clear.html">clear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_modify.html">comm_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_style.html">comm_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute.html">compute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_modify.html">compute_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_atoms.html">create_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_bonds.html">create_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_box.html">create_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_atoms.html">delete_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_bonds.html">delete_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_coeff.html">dihedral_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_style.html">dihedral_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dimension.html">dimension command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="displace_atoms.html">displace_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html">dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-custom-vtk-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">custom/vtk</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-h5md-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">h5md</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-image-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">image</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-movie-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">movie</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-molfile-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">molfile</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_custom_vtk.html">dump custom/vtk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_h5md.html">dump h5md command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html">dump image command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html#dump-movie-command">dump movie command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_modify.html">dump_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_molfile.html">dump molfile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="echo.html">echo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix.html">fix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_modify.html">fix_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group.html">group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html">group2ndx command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html#ndx2group-command">ndx2group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="if.html">if command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_coeff.html">improper_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_style.html">improper_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="include.html">include command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="info.html">info command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="jump.html">jump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_modify.html">kspace_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_style.html">kspace_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="label.html">label command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="lattice.html">lattice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="log.html">log command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="mass.html">mass command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_modify.html">min_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_style.html">min_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="minimize.html">minimize command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="molecule.html">molecule command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neb.html">neb command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neigh_modify.html">neigh_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neighbor.html">neighbor command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="newton.html">newton command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="next.html">next command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="package.html">package command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_coeff.html">pair_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_modify.html">pair_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_style.html">pair_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_write.html">pair_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="partition.html">partition command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="prd.html">prd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="print.html">print command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="processors.html">processors command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="python.html">python command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="quit.html">quit command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_data.html">read_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_dump.html">read_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_restart.html">read_restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="region.html">region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="replicate.html">replicate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="rerun.html">rerun command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="reset_timestep.html">reset_timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="restart.html">restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run.html">run command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run_style.html">run_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="set.html">set command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="shell.html">shell command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="special_bonds.html">special_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="suffix.html">suffix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="tad.html">tad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="temper.html">temper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo.html">thermo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_modify.html">thermo_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_style.html">thermo_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timer.html">timer command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timestep.html">timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="undump.html">undump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="unfix.html">unfix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="units.html">units command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="variable.html">variable command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="velocity.html">velocity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_data.html">write_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_restart.html">write_restart command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +241,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="commands.html">Commands</a> »</li>
|
||||
|
||||
<li>bond_write command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +254,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
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|
||||
<a href="boundary.html" class="btn btn-neutral float-right" title="boundary command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
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|
||||
|
||||
<a href="bond_style.html" class="btn btn-neutral" title="bond_style command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -188,6 +331,15 @@ be specified even if the potential has a finite value at r = 0.0.</p>
|
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</div>
|
||||
<footer>
|
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|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="boundary.html" class="btn btn-neutral float-right" title="boundary command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
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|
||||
|
||||
<a href="bond_style.html" class="btn btn-neutral" title="bond_style command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Bonds" href="bonds.html"/>
|
||||
<link rel="next" title="Angle Styles" href="angles.html"/>
|
||||
<link rel="prev" title="bond_style table command" href="bond_table.html"/>
|
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<script src="_static/js/modernizr.min.js"></script>
|
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|
|
@ -71,7 +74,8 @@
|
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|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
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|
|
@ -86,6 +90,54 @@
|
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="bonds.html">Bonds</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html">bond_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html#bond-style-class2-omp-command">bond_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html">bond_style fene command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-intel-command">bond_style fene/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-kk-command">bond_style fene/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-omp-command">bond_style fene/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html">bond_style fene/expand command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html#bond-style-fene-expand-omp-command">bond_style fene/expand/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html">bond_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-intel-command">bond_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-kk-command">bond_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-omp-command">bond_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html">bond_style harmonic/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html#bond-style-harmonic-shift-omp-command">bond_style harmonic/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html">bond_style harmonic/shift/cut command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html#bond-style-harmonic-shift-cut-omp-command">bond_style harmonic/shift/cut/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_hybrid.html">bond_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html">bond_style morse command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html#bond-style-morse-omp-command">bond_style morse/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_none.html">bond_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html">bond_style nonlinear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html#bond-style-nonlinear-omp-command">bond_style nonlinear/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html">bond_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html#bond-style-quartic-omp-command">bond_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html">bond_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html#bond-style-table-omp-command">bond_style table/omp command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">bond_style zero command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
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</ul>
|
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</ul>
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<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
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</ul>
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@ -109,6 +161,8 @@
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<ul class="wy-breadcrumbs">
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<li>bond_style zero command</li>
|
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<li class="wy-breadcrumbs-aside">
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@ -120,6 +174,15 @@
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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</ul>
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<p class="caption"><span class="caption-text">Index</span></p>
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<ul class="current">
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
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<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1 current"><a class="current reference internal" href="#">Bonds</a><ul>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html">bond_style class2 command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_class2.html#bond-style-class2-omp-command">bond_style class2/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html">bond_style fene command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-intel-command">bond_style fene/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-kk-command">bond_style fene/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene.html#bond-style-fene-omp-command">bond_style fene/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html">bond_style fene/expand command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_fene_expand.html#bond-style-fene-expand-omp-command">bond_style fene/expand/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html">bond_style harmonic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-intel-command">bond_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-kk-command">bond_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-omp-command">bond_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html">bond_style harmonic/shift command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift.html#bond-style-harmonic-shift-omp-command">bond_style harmonic/shift/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html">bond_style harmonic/shift/cut command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_harmonic_shift_cut.html#bond-style-harmonic-shift-cut-omp-command">bond_style harmonic/shift/cut/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_hybrid.html">bond_style hybrid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html">bond_style morse command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_morse.html#bond-style-morse-omp-command">bond_style morse/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_none.html">bond_style none command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html">bond_style nonlinear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_nonlinear.html#bond-style-nonlinear-omp-command">bond_style nonlinear/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html">bond_style quartic command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_quartic.html#bond-style-quartic-omp-command">bond_style quartic/omp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html">bond_style table command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_table.html#bond-style-table-omp-command">bond_style table/omp command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="bond_zero.html">bond_style zero command</a></li>
|
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</ul>
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
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<div class="section" id="bonds">
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<h1>Bonds</h1>
|
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<div class="toctree-wrapper compound">
|
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<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_class2.html">bond_style class2 command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_class2.html#bond-style-class2-omp-command">bond_style class2/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_fene.html">bond_style fene command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_fene.html#bond-style-fene-intel-command">bond_style fene/intel command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_fene.html#bond-style-fene-kk-command">bond_style fene/kk command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_fene.html#bond-style-fene-omp-command">bond_style fene/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_fene_expand.html">bond_style fene/expand command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_fene_expand.html#bond-style-fene-expand-omp-command">bond_style fene/expand/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_harmonic.html">bond_style harmonic command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-intel-command">bond_style harmonic/intel command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-kk-command">bond_style harmonic/kk command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_harmonic.html#bond-style-harmonic-omp-command">bond_style harmonic/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_harmonic_shift.html">bond_style harmonic/shift command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_harmonic_shift.html#bond-style-harmonic-shift-omp-command">bond_style harmonic/shift/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_harmonic_shift_cut.html">bond_style harmonic/shift/cut command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_harmonic_shift_cut.html#bond-style-harmonic-shift-cut-omp-command">bond_style harmonic/shift/cut/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_hybrid.html">bond_style hybrid command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_morse.html">bond_style morse command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_morse.html#bond-style-morse-omp-command">bond_style morse/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_none.html">bond_style none command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_nonlinear.html">bond_style nonlinear command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_nonlinear.html#bond-style-nonlinear-omp-command">bond_style nonlinear/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_quartic.html">bond_style quartic command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_quartic.html#bond-style-quartic-omp-command">bond_style quartic/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_table.html">bond_style table command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_table.html#bond-style-table-omp-command">bond_style table/omp command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_zero.html">bond_style zero command</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
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|
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© Copyright 2013 Sandia Corporation.
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<link rel="top" title="LAMMPS documentation" href="index.html"/>
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@ -71,7 +74,8 @@
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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|
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<li class="toctree-l2"><a class="reference internal" href="angle_coeff.html">angle_coeff command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="angle_style.html">angle_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_modify.html">atom_modify command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="atom_style.html">atom_style command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="balance.html">balance command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="bond_coeff.html">bond_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_style.html">bond_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_write.html">bond_write command</a></li>
|
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<li class="toctree-l2 current"><a class="current reference internal" href="#">boundary command</a><ul>
|
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<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
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<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
|
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</ul>
|
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</li>
|
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<li class="toctree-l2"><a class="reference internal" href="box.html">box command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="change_box.html">change_box command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="clear.html">clear command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="comm_modify.html">comm_modify command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="comm_style.html">comm_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute.html">compute command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="compute_modify.html">compute_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_atoms.html">create_atoms command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="create_bonds.html">create_bonds command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="create_box.html">create_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_atoms.html">delete_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_bonds.html">delete_bonds command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_coeff.html">dihedral_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_style.html">dihedral_style command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="dimension.html">dimension command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="displace_atoms.html">displace_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html">dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-custom-vtk-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">custom/vtk</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-h5md-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">h5md</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-image-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">image</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-movie-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">movie</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-molfile-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">molfile</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_custom_vtk.html">dump custom/vtk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_h5md.html">dump h5md command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html">dump image command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html#dump-movie-command">dump movie command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_modify.html">dump_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_molfile.html">dump molfile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="echo.html">echo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix.html">fix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_modify.html">fix_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group.html">group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html">group2ndx command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html#ndx2group-command">ndx2group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="if.html">if command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_coeff.html">improper_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_style.html">improper_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="include.html">include command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="info.html">info command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="jump.html">jump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_modify.html">kspace_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_style.html">kspace_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="label.html">label command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="lattice.html">lattice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="log.html">log command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="mass.html">mass command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_modify.html">min_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_style.html">min_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="minimize.html">minimize command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="molecule.html">molecule command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neb.html">neb command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neigh_modify.html">neigh_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neighbor.html">neighbor command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="newton.html">newton command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="next.html">next command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="package.html">package command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_coeff.html">pair_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_modify.html">pair_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_style.html">pair_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_write.html">pair_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="partition.html">partition command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="prd.html">prd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="print.html">print command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="processors.html">processors command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="python.html">python command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="quit.html">quit command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_data.html">read_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_dump.html">read_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_restart.html">read_restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="region.html">region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="replicate.html">replicate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="rerun.html">rerun command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="reset_timestep.html">reset_timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="restart.html">restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run.html">run command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run_style.html">run_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="set.html">set command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="shell.html">shell command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="special_bonds.html">special_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="suffix.html">suffix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="tad.html">tad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="temper.html">temper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo.html">thermo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_modify.html">thermo_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_style.html">thermo_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timer.html">timer command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timestep.html">timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="undump.html">undump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="unfix.html">unfix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="units.html">units command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="variable.html">variable command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="velocity.html">velocity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_data.html">write_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_restart.html">write_restart command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +242,8 @@
|
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<ul class="wy-breadcrumbs">
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<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
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<li><a href="commands.html">Commands</a> »</li>
|
||||
|
||||
<li>boundary command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
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@ -120,6 +255,15 @@
|
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</ul>
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<a href="box.html" class="btn btn-neutral float-right" title="box command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="bond_write.html" class="btn btn-neutral" title="bond_write command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -131,15 +275,16 @@
|
|||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">boundary</span> <span class="n">x</span> <span class="n">y</span> <span class="n">z</span>
|
||||
</pre></div>
|
||||
</div>
|
||||
<ul class="simple">
|
||||
<li>x,y,z = <em>p</em> or <em>s</em> or <em>f</em> or <em>m</em>, one or two letters</li>
|
||||
</ul>
|
||||
<ul>
|
||||
<li><p class="first">x,y,z = <em>p</em> or <em>s</em> or <em>f</em> or <em>m</em>, one or two letters</p>
|
||||
<pre class="literal-block">
|
||||
<em>p</em> is periodic
|
||||
<em>f</em> is non-periodic and fixed
|
||||
<em>s</em> is non-periodic and shrink-wrapped
|
||||
<em>m</em> is non-periodic and shrink-wrapped with a minimum value
|
||||
</pre>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
<div class="section" id="examples">
|
||||
<h2>Examples</h2>
|
||||
|
|
@ -222,6 +367,15 @@ of lost atoms.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="box.html" class="btn btn-neutral float-right" title="box command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="bond_write.html" class="btn btn-neutral" title="bond_write command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Commands" href="commands.html"/>
|
||||
<link rel="next" title="change_box command" href="change_box.html"/>
|
||||
<link rel="prev" title="boundary command" href="boundary.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,134 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="commands.html">Commands</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_coeff.html">angle_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_style.html">angle_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_modify.html">atom_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_style.html">atom_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="balance.html">balance command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_coeff.html">bond_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_style.html">bond_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_write.html">bond_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="boundary.html">boundary command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">box command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="change_box.html">change_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="clear.html">clear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_modify.html">comm_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_style.html">comm_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute.html">compute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_modify.html">compute_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_atoms.html">create_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_bonds.html">create_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_box.html">create_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_atoms.html">delete_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_bonds.html">delete_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_coeff.html">dihedral_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_style.html">dihedral_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dimension.html">dimension command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="displace_atoms.html">displace_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html">dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-custom-vtk-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">custom/vtk</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-h5md-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">h5md</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-image-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">image</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-movie-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">movie</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-molfile-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">molfile</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_custom_vtk.html">dump custom/vtk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_h5md.html">dump h5md command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html">dump image command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html#dump-movie-command">dump movie command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_modify.html">dump_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_molfile.html">dump molfile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="echo.html">echo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix.html">fix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_modify.html">fix_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group.html">group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html">group2ndx command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html#ndx2group-command">ndx2group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="if.html">if command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_coeff.html">improper_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_style.html">improper_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="include.html">include command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="info.html">info command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="jump.html">jump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_modify.html">kspace_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_style.html">kspace_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="label.html">label command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="lattice.html">lattice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="log.html">log command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="mass.html">mass command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_modify.html">min_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_style.html">min_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="minimize.html">minimize command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="molecule.html">molecule command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neb.html">neb command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neigh_modify.html">neigh_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neighbor.html">neighbor command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="newton.html">newton command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="next.html">next command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="package.html">package command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_coeff.html">pair_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_modify.html">pair_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_style.html">pair_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_write.html">pair_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="partition.html">partition command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="prd.html">prd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="print.html">print command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="processors.html">processors command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="python.html">python command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="quit.html">quit command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_data.html">read_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_dump.html">read_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_restart.html">read_restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="region.html">region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="replicate.html">replicate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="rerun.html">rerun command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="reset_timestep.html">reset_timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="restart.html">restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run.html">run command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run_style.html">run_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="set.html">set command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="shell.html">shell command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="special_bonds.html">special_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="suffix.html">suffix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="tad.html">tad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="temper.html">temper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo.html">thermo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_modify.html">thermo_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_style.html">thermo_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timer.html">timer command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timestep.html">timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="undump.html">undump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="unfix.html">unfix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="units.html">units command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="variable.html">variable command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="velocity.html">velocity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_data.html">write_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_restart.html">write_restart command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +241,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="commands.html">Commands</a> »</li>
|
||||
|
||||
<li>box command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +254,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="change_box.html" class="btn btn-neutral float-right" title="change_box command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="boundary.html" class="btn btn-neutral" title="boundary command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -131,13 +274,15 @@
|
|||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">box</span> <span class="n">keyword</span> <span class="n">value</span> <span class="o">...</span>
|
||||
</pre></div>
|
||||
</div>
|
||||
<ul class="simple">
|
||||
<li>one or more keyword/value pairs may be appended</li>
|
||||
<li>keyword = <em>tilt</em></li>
|
||||
</ul>
|
||||
<ul>
|
||||
<li><p class="first">one or more keyword/value pairs may be appended</p>
|
||||
</li>
|
||||
<li><p class="first">keyword = <em>tilt</em></p>
|
||||
<pre class="literal-block">
|
||||
<em>tilt</em> value = <em>small</em> or <em>large</em>
|
||||
</pre>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
<div class="section" id="examples">
|
||||
<h2>Examples</h2>
|
||||
|
|
@ -186,6 +331,15 @@ error.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="change_box.html" class="btn btn-neutral float-right" title="change_box command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="boundary.html" class="btn btn-neutral" title="boundary command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Commands" href="commands.html"/>
|
||||
<link rel="next" title="clear command" href="clear.html"/>
|
||||
<link rel="prev" title="box command" href="box.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,135 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="commands.html">Commands</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_coeff.html">angle_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_style.html">angle_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_modify.html">atom_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_style.html">atom_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="balance.html">balance command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_coeff.html">bond_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_style.html">bond_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_write.html">bond_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="boundary.html">boundary command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="box.html">box command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">change_box command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="clear.html">clear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_modify.html">comm_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_style.html">comm_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute.html">compute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_modify.html">compute_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_atoms.html">create_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_bonds.html">create_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_box.html">create_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_atoms.html">delete_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_bonds.html">delete_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_coeff.html">dihedral_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_style.html">dihedral_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dimension.html">dimension command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="displace_atoms.html">displace_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html">dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-custom-vtk-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">custom/vtk</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-h5md-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">h5md</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-image-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">image</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-movie-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">movie</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-molfile-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">molfile</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_custom_vtk.html">dump custom/vtk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_h5md.html">dump h5md command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html">dump image command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html#dump-movie-command">dump movie command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_modify.html">dump_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_molfile.html">dump molfile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="echo.html">echo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix.html">fix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_modify.html">fix_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group.html">group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html">group2ndx command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html#ndx2group-command">ndx2group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="if.html">if command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_coeff.html">improper_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_style.html">improper_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="include.html">include command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="info.html">info command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="jump.html">jump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_modify.html">kspace_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_style.html">kspace_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="label.html">label command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="lattice.html">lattice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="log.html">log command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="mass.html">mass command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_modify.html">min_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_style.html">min_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="minimize.html">minimize command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="molecule.html">molecule command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neb.html">neb command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neigh_modify.html">neigh_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neighbor.html">neighbor command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="newton.html">newton command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="next.html">next command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="package.html">package command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_coeff.html">pair_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_modify.html">pair_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_style.html">pair_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_write.html">pair_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="partition.html">partition command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="prd.html">prd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="print.html">print command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="processors.html">processors command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="python.html">python command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="quit.html">quit command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_data.html">read_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_dump.html">read_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_restart.html">read_restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="region.html">region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="replicate.html">replicate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="rerun.html">rerun command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="reset_timestep.html">reset_timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="restart.html">restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run.html">run command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run_style.html">run_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="set.html">set command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="shell.html">shell command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="special_bonds.html">special_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="suffix.html">suffix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="tad.html">tad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="temper.html">temper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo.html">thermo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_modify.html">thermo_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_style.html">thermo_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timer.html">timer command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timestep.html">timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="undump.html">undump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="unfix.html">unfix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="units.html">units command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="variable.html">variable command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="velocity.html">velocity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_data.html">write_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_restart.html">write_restart command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +242,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="commands.html">Commands</a> »</li>
|
||||
|
||||
<li>change_box command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +255,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="clear.html" class="btn btn-neutral float-right" title="clear command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="box.html" class="btn btn-neutral" title="box command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -131,10 +275,10 @@
|
|||
<pre class="literal-block">
|
||||
change_box group-ID parameter args ... keyword args ...
|
||||
</pre>
|
||||
<ul class="simple">
|
||||
<li>group-ID = ID of group of atoms to (optionally) displace</li>
|
||||
<li>one or more parameter/arg pairs may be appended</li>
|
||||
</ul>
|
||||
<ul>
|
||||
<li><p class="first">group-ID = ID of group of atoms to (optionally) displace</p>
|
||||
</li>
|
||||
<li><p class="first">one or more parameter/arg pairs may be appended</p>
|
||||
<pre class="literal-block">
|
||||
parameter = <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>xz</em> or <em>yz</em> or <em>boundary</em> or <em>ortho</em> or <em>triclinic</em> or <em>set</em> or <em>remap</em>
|
||||
<em>x</em>, <em>y</em>, <em>z</em> args = style value(s)
|
||||
|
|
@ -163,15 +307,17 @@ parameter = <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>xz</em>
|
|||
<em>set</em> args = none = store state of current box
|
||||
<em>remap</em> args = none = remap atom coords from last saved state to current box
|
||||
</pre>
|
||||
<ul class="simple">
|
||||
<li>zero or more keyword/value pairs may be appended</li>
|
||||
<li>keyword = <em>units</em></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><p class="first">zero or more keyword/value pairs may be appended</p>
|
||||
</li>
|
||||
<li><p class="first">keyword = <em>units</em></p>
|
||||
<pre class="literal-block">
|
||||
<em>units</em> value = <em>lattice</em> or <em>box</em>
|
||||
lattice = distances are defined in lattice units
|
||||
box = distances are defined in simulation box units
|
||||
</pre>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
<div class="section" id="examples">
|
||||
<h2>Examples</h2>
|
||||
|
|
@ -441,6 +587,15 @@ turn them off.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="clear.html" class="btn btn-neutral float-right" title="clear command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="box.html" class="btn btn-neutral" title="box command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Commands" href="commands.html"/>
|
||||
<link rel="next" title="comm_modify command" href="comm_modify.html"/>
|
||||
<link rel="prev" title="change_box command" href="change_box.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,133 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="commands.html">Commands</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_coeff.html">angle_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_style.html">angle_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_modify.html">atom_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_style.html">atom_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="balance.html">balance command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_coeff.html">bond_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_style.html">bond_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_write.html">bond_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="boundary.html">boundary command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="box.html">box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="change_box.html">change_box command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">clear command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_modify.html">comm_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_style.html">comm_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute.html">compute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_modify.html">compute_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_atoms.html">create_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_bonds.html">create_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_box.html">create_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_atoms.html">delete_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_bonds.html">delete_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_coeff.html">dihedral_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_style.html">dihedral_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dimension.html">dimension command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="displace_atoms.html">displace_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html">dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-custom-vtk-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">custom/vtk</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-h5md-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">h5md</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-image-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">image</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-movie-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">movie</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-molfile-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">molfile</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_custom_vtk.html">dump custom/vtk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_h5md.html">dump h5md command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html">dump image command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html#dump-movie-command">dump movie command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_modify.html">dump_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_molfile.html">dump molfile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="echo.html">echo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix.html">fix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_modify.html">fix_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group.html">group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html">group2ndx command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html#ndx2group-command">ndx2group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="if.html">if command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_coeff.html">improper_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_style.html">improper_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="include.html">include command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="info.html">info command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="jump.html">jump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_modify.html">kspace_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_style.html">kspace_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="label.html">label command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="lattice.html">lattice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="log.html">log command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="mass.html">mass command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_modify.html">min_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_style.html">min_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="minimize.html">minimize command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="molecule.html">molecule command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neb.html">neb command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neigh_modify.html">neigh_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neighbor.html">neighbor command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="newton.html">newton command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="next.html">next command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="package.html">package command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_coeff.html">pair_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_modify.html">pair_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_style.html">pair_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_write.html">pair_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="partition.html">partition command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="prd.html">prd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="print.html">print command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="processors.html">processors command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="python.html">python command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="quit.html">quit command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_data.html">read_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_dump.html">read_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_restart.html">read_restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="region.html">region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="replicate.html">replicate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="rerun.html">rerun command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="reset_timestep.html">reset_timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="restart.html">restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run.html">run command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run_style.html">run_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="set.html">set command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="shell.html">shell command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="special_bonds.html">special_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="suffix.html">suffix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="tad.html">tad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="temper.html">temper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo.html">thermo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_modify.html">thermo_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_style.html">thermo_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timer.html">timer command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timestep.html">timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="undump.html">undump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="unfix.html">unfix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="units.html">units command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="variable.html">variable command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="velocity.html">velocity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_data.html">write_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_restart.html">write_restart command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +240,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="commands.html">Commands</a> »</li>
|
||||
|
||||
<li>clear command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +253,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="comm_modify.html" class="btn btn-neutral float-right" title="comm_modify command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="change_box.html" class="btn btn-neutral" title="change_box command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -166,6 +308,15 @@ input script variables (<a class="reference internal" href="variable.html"><span
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="comm_modify.html" class="btn btn-neutral float-right" title="comm_modify command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="change_box.html" class="btn btn-neutral" title="change_box command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Commands" href="commands.html"/>
|
||||
<link rel="next" title="comm_style command" href="comm_style.html"/>
|
||||
<link rel="prev" title="clear command" href="clear.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,135 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="commands.html">Commands</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_coeff.html">angle_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_style.html">angle_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_modify.html">atom_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_style.html">atom_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="balance.html">balance command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_coeff.html">bond_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_style.html">bond_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_write.html">bond_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="boundary.html">boundary command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="box.html">box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="change_box.html">change_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="clear.html">clear command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">comm_modify command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_style.html">comm_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute.html">compute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_modify.html">compute_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_atoms.html">create_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_bonds.html">create_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_box.html">create_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_atoms.html">delete_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_bonds.html">delete_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_coeff.html">dihedral_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_style.html">dihedral_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dimension.html">dimension command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="displace_atoms.html">displace_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html">dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-custom-vtk-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">custom/vtk</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-h5md-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">h5md</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-image-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">image</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-movie-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">movie</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-molfile-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">molfile</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_custom_vtk.html">dump custom/vtk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_h5md.html">dump h5md command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html">dump image command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html#dump-movie-command">dump movie command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_modify.html">dump_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_molfile.html">dump molfile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="echo.html">echo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix.html">fix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_modify.html">fix_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group.html">group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html">group2ndx command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html#ndx2group-command">ndx2group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="if.html">if command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_coeff.html">improper_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_style.html">improper_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="include.html">include command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="info.html">info command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="jump.html">jump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_modify.html">kspace_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_style.html">kspace_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="label.html">label command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="lattice.html">lattice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="log.html">log command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="mass.html">mass command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_modify.html">min_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_style.html">min_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="minimize.html">minimize command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="molecule.html">molecule command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neb.html">neb command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neigh_modify.html">neigh_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neighbor.html">neighbor command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="newton.html">newton command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="next.html">next command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="package.html">package command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_coeff.html">pair_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_modify.html">pair_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_style.html">pair_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_write.html">pair_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="partition.html">partition command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="prd.html">prd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="print.html">print command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="processors.html">processors command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="python.html">python command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="quit.html">quit command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_data.html">read_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_dump.html">read_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_restart.html">read_restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="region.html">region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="replicate.html">replicate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="rerun.html">rerun command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="reset_timestep.html">reset_timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="restart.html">restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run.html">run command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run_style.html">run_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="set.html">set command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="shell.html">shell command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="special_bonds.html">special_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="suffix.html">suffix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="tad.html">tad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="temper.html">temper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo.html">thermo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_modify.html">thermo_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_style.html">thermo_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timer.html">timer command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timestep.html">timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="undump.html">undump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="unfix.html">unfix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="units.html">units command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="variable.html">variable command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="velocity.html">velocity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_data.html">write_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_restart.html">write_restart command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +242,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="commands.html">Commands</a> »</li>
|
||||
|
||||
<li>comm_modify command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +255,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="comm_style.html" class="btn btn-neutral float-right" title="comm_style command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="clear.html" class="btn btn-neutral" title="clear command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -131,10 +275,10 @@
|
|||
<pre class="literal-block">
|
||||
comm_modify keyword value ...
|
||||
</pre>
|
||||
<ul class="simple">
|
||||
<li>zero or more keyword/value pairs may be appended</li>
|
||||
<li>keyword = <em>mode</em> or <em>cutoff</em> or <em>cutoff/multi</em> or <em>group</em> or <em>vel</em></li>
|
||||
</ul>
|
||||
<ul>
|
||||
<li><p class="first">zero or more keyword/value pairs may be appended</p>
|
||||
</li>
|
||||
<li><p class="first">keyword = <em>mode</em> or <em>cutoff</em> or <em>cutoff/multi</em> or <em>group</em> or <em>vel</em></p>
|
||||
<pre class="literal-block">
|
||||
<em>mode</em> value = <em>single</em> or <em>multi</em> = communicate atoms within a single or multiple distances
|
||||
<em>cutoff</em> value = Rcut (distance units) = communicate atoms from this far away
|
||||
|
|
@ -144,6 +288,8 @@ comm_modify keyword value ...
|
|||
<em>group</em> value = group-ID = only communicate atoms in the group
|
||||
<em>vel</em> value = <em>yes</em> or <em>no</em> = do or do not communicate velocity info with ghost atoms
|
||||
</pre>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
<div class="section" id="examples">
|
||||
<h2>Examples</h2>
|
||||
|
|
@ -281,6 +427,15 @@ cutoff = pairwise force cutoff + neighbor skin.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="comm_style.html" class="btn btn-neutral float-right" title="comm_style command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="clear.html" class="btn btn-neutral" title="clear command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Commands" href="commands.html"/>
|
||||
<link rel="next" title="compute command" href="compute.html"/>
|
||||
<link rel="prev" title="comm_modify command" href="comm_modify.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,135 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="commands.html">Commands</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_coeff.html">angle_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_style.html">angle_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_modify.html">atom_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_style.html">atom_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="balance.html">balance command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_coeff.html">bond_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_style.html">bond_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_write.html">bond_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="boundary.html">boundary command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="box.html">box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="change_box.html">change_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="clear.html">clear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_modify.html">comm_modify command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">comm_style command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute.html">compute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_modify.html">compute_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_atoms.html">create_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_bonds.html">create_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_box.html">create_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_atoms.html">delete_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_bonds.html">delete_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_coeff.html">dihedral_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_style.html">dihedral_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dimension.html">dimension command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="displace_atoms.html">displace_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html">dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-custom-vtk-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">custom/vtk</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-h5md-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">h5md</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-image-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">image</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-movie-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">movie</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-molfile-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">molfile</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_custom_vtk.html">dump custom/vtk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_h5md.html">dump h5md command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html">dump image command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html#dump-movie-command">dump movie command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_modify.html">dump_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_molfile.html">dump molfile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="echo.html">echo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix.html">fix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_modify.html">fix_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group.html">group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html">group2ndx command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html#ndx2group-command">ndx2group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="if.html">if command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_coeff.html">improper_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_style.html">improper_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="include.html">include command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="info.html">info command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="jump.html">jump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_modify.html">kspace_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_style.html">kspace_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="label.html">label command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="lattice.html">lattice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="log.html">log command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="mass.html">mass command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_modify.html">min_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_style.html">min_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="minimize.html">minimize command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="molecule.html">molecule command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neb.html">neb command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neigh_modify.html">neigh_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neighbor.html">neighbor command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="newton.html">newton command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="next.html">next command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="package.html">package command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_coeff.html">pair_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_modify.html">pair_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_style.html">pair_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_write.html">pair_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="partition.html">partition command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="prd.html">prd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="print.html">print command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="processors.html">processors command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="python.html">python command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="quit.html">quit command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_data.html">read_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_dump.html">read_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_restart.html">read_restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="region.html">region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="replicate.html">replicate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="rerun.html">rerun command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="reset_timestep.html">reset_timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="restart.html">restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run.html">run command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run_style.html">run_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="set.html">set command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="shell.html">shell command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="special_bonds.html">special_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="suffix.html">suffix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="tad.html">tad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="temper.html">temper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo.html">thermo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_modify.html">thermo_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_style.html">thermo_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timer.html">timer command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timestep.html">timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="undump.html">undump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="unfix.html">unfix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="units.html">units command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="variable.html">variable command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="velocity.html">velocity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_data.html">write_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_restart.html">write_restart command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +242,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="commands.html">Commands</a> »</li>
|
||||
|
||||
<li>comm_style command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +255,15 @@
|
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</ul>
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<hr/>
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<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
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<a href="compute.html" class="btn btn-neutral float-right" title="compute command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<a href="comm_modify.html" class="btn btn-neutral" title="comm_modify command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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<div itemprop="articleBody">
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@ -191,6 +335,15 @@ commands. The decomposition can be changed via the
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<footer>
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<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="compute.html" class="btn btn-neutral float-right" title="compute command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<hr/>
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@ -0,0 +1,446 @@
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|
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<!DOCTYPE html>
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<title>Commands — LAMMPS documentation</title>
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<link rel="top" title="LAMMPS documentation" href="index.html"/>
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<p class="caption"><span class="caption-text">User Documentation</span></p>
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<ul>
|
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying & extending LAMMPS</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
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<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1 current"><a class="current reference internal" href="#">Commands</a><ul>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_coeff.html">angle_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="angle_style.html">angle_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_modify.html">atom_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="atom_style.html">atom_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="balance.html">balance command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_coeff.html">bond_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_style.html">bond_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="bond_write.html">bond_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="boundary.html">boundary command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="box.html">box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="change_box.html">change_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="clear.html">clear command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_modify.html">comm_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="comm_style.html">comm_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute.html">compute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_modify.html">compute_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_atoms.html">create_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_bonds.html">create_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="create_box.html">create_box command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_atoms.html">delete_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="delete_bonds.html">delete_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_coeff.html">dihedral_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dihedral_style.html">dihedral_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dimension.html">dimension command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="displace_atoms.html">displace_atoms command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html">dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-custom-vtk-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">custom/vtk</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-h5md-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">h5md</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-image-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">image</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-movie-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">movie</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-molfile-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">molfile</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_custom_vtk.html">dump custom/vtk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_h5md.html">dump h5md command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html">dump image command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html#dump-movie-command">dump movie command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_modify.html">dump_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_molfile.html">dump molfile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="echo.html">echo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix.html">fix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_modify.html">fix_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group.html">group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html">group2ndx command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html#ndx2group-command">ndx2group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="if.html">if command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_coeff.html">improper_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_style.html">improper_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="include.html">include command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="info.html">info command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="jump.html">jump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_modify.html">kspace_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_style.html">kspace_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="label.html">label command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="lattice.html">lattice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="log.html">log command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="mass.html">mass command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_modify.html">min_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_style.html">min_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="minimize.html">minimize command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="molecule.html">molecule command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neb.html">neb command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neigh_modify.html">neigh_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neighbor.html">neighbor command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="newton.html">newton command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="next.html">next command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="package.html">package command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_coeff.html">pair_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_modify.html">pair_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_style.html">pair_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_write.html">pair_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="partition.html">partition command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="prd.html">prd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="print.html">print command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="processors.html">processors command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="python.html">python command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="quit.html">quit command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_data.html">read_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_dump.html">read_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_restart.html">read_restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="region.html">region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="replicate.html">replicate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="rerun.html">rerun command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="reset_timestep.html">reset_timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="restart.html">restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run.html">run command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run_style.html">run_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="set.html">set command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="shell.html">shell command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="special_bonds.html">special_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="suffix.html">suffix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="tad.html">tad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="temper.html">temper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo.html">thermo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_modify.html">thermo_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_style.html">thermo_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timer.html">timer command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timestep.html">timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="undump.html">undump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="unfix.html">unfix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="units.html">units command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="variable.html">variable command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="velocity.html">velocity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_data.html">write_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_restart.html">write_restart command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
</div>
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||||
|
||||
</nav>
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<li><a href="Manual.html">Docs</a> »</li>
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<a href="http://lammps.sandia.gov">Website</a>
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<a href="angle_coeff.html" class="btn btn-neutral float-right" title="angle_coeff command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<div itemprop="articleBody">
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<div class="section" id="commands">
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<h1>Commands</h1>
|
||||
<div class="toctree-wrapper compound">
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_coeff.html">angle_coeff command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angle_style.html">angle_style command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="atom_modify.html">atom_modify command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="atom_style.html">atom_style command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="balance.html">balance command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_coeff.html">bond_coeff command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_style.html">bond_style command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bond_write.html">bond_write command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="boundary.html">boundary command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="box.html">box command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="change_box.html">change_box command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="clear.html">clear command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="comm_modify.html">comm_modify command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="comm_style.html">comm_style command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="compute.html">compute command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="compute_modify.html">compute_modify command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="create_atoms.html">create_atoms command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="create_bonds.html">create_bonds command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="create_box.html">create_box command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="delete_atoms.html">delete_atoms command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="delete_bonds.html">delete_bonds command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedral_coeff.html">dihedral_coeff command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedral_style.html">dihedral_style command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dimension.html">dimension command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="displace_atoms.html">displace_atoms command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dump.html">dump command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dump.html#dump-custom-vtk-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">custom/vtk</span></code> command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dump.html#dump-h5md-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">h5md</span></code> command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dump.html#dump-image-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">image</span></code> command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dump.html#dump-movie-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">movie</span></code> command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dump.html#dump-molfile-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">molfile</span></code> command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dump_custom_vtk.html">dump custom/vtk command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dump_h5md.html">dump h5md command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dump_image.html">dump image command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dump_image.html#dump-movie-command">dump movie command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dump_modify.html">dump_modify command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dump_molfile.html">dump molfile command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="echo.html">echo command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fix.html">fix command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fix_modify.html">fix_modify command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="group.html">group command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="group2ndx.html">group2ndx command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="group2ndx.html#ndx2group-command">ndx2group command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="if.html">if command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="improper_coeff.html">improper_coeff command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="improper_style.html">improper_style command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="include.html">include command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="info.html">info command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="jump.html">jump command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="kspace_modify.html">kspace_modify command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="kspace_style.html">kspace_style command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="label.html">label command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="lattice.html">lattice command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="log.html">log command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="mass.html">mass command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="min_modify.html">min_modify command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="min_style.html">min_style command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="minimize.html">minimize command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="molecule.html">molecule command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="neb.html">neb command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="neigh_modify.html">neigh_modify command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="neighbor.html">neighbor command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="newton.html">newton command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="next.html">next command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="package.html">package command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pair_coeff.html">pair_coeff command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pair_modify.html">pair_modify command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pair_style.html">pair_style command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pair_write.html">pair_write command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="partition.html">partition command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="prd.html">prd command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="print.html">print command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="processors.html">processors command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="python.html">python command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="quit.html">quit command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="read_data.html">read_data command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="read_dump.html">read_dump command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="read_restart.html">read_restart command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="region.html">region command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="replicate.html">replicate command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="rerun.html">rerun command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="reset_timestep.html">reset_timestep command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="restart.html">restart command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="run.html">run command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="run_style.html">run_style command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="set.html">set command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="shell.html">shell command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="special_bonds.html">special_bonds command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="suffix.html">suffix command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="tad.html">tad command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="temper.html">temper command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="thermo.html">thermo command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="thermo_modify.html">thermo_modify command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="thermo_style.html">thermo_style command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="timer.html">timer command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="timestep.html">timestep command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="undump.html">undump command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="unfix.html">unfix command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="units.html">units command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="variable.html">variable command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="velocity.html">velocity command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="write_data.html">write_data command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="write_restart.html">write_restart command</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
|
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</div>
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<li class="toctree-l2"><a class="reference internal" href="angle_coeff.html">angle_coeff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_style.html">angle_style command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="atom_modify.html">atom_modify command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="atom_style.html">atom_style command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="balance.html">balance command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="bond_coeff.html">bond_coeff command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="bond_style.html">bond_style command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="bond_write.html">bond_write command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="boundary.html">boundary command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="box.html">box command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="change_box.html">change_box command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="clear.html">clear command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="comm_modify.html">comm_modify command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="comm_style.html">comm_style command</a></li>
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<li class="toctree-l2 current"><a class="current reference internal" href="#">compute command</a><ul>
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<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="compute_modify.html">compute_modify command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="create_atoms.html">create_atoms command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="create_bonds.html">create_bonds command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="create_box.html">create_box command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="delete_atoms.html">delete_atoms command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="delete_bonds.html">delete_bonds command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="dihedral_coeff.html">dihedral_coeff command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="dihedral_style.html">dihedral_style command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="dimension.html">dimension command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="displace_atoms.html">displace_atoms command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="dump.html">dump command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-custom-vtk-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">custom/vtk</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-h5md-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">h5md</span></code> command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-image-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">image</span></code> command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-movie-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">movie</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-molfile-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">molfile</span></code> command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_custom_vtk.html">dump custom/vtk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_h5md.html">dump h5md command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html">dump image command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_image.html#dump-movie-command">dump movie command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_modify.html">dump_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="dump_molfile.html">dump molfile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="echo.html">echo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix.html">fix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="fix_modify.html">fix_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group.html">group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html">group2ndx command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html#ndx2group-command">ndx2group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="if.html">if command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_coeff.html">improper_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="improper_style.html">improper_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="include.html">include command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="info.html">info command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="jump.html">jump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_modify.html">kspace_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="kspace_style.html">kspace_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="label.html">label command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="lattice.html">lattice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="log.html">log command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="mass.html">mass command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_modify.html">min_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="min_style.html">min_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="minimize.html">minimize command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="molecule.html">molecule command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neb.html">neb command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neigh_modify.html">neigh_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="neighbor.html">neighbor command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="newton.html">newton command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="next.html">next command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="package.html">package command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_coeff.html">pair_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_modify.html">pair_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_style.html">pair_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="pair_write.html">pair_write command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="partition.html">partition command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="prd.html">prd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="print.html">print command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="processors.html">processors command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="python.html">python command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="quit.html">quit command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_data.html">read_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_dump.html">read_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="read_restart.html">read_restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="region.html">region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="replicate.html">replicate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="rerun.html">rerun command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="reset_timestep.html">reset_timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="restart.html">restart command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="run.html">run command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="run_style.html">run_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="set.html">set command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="shell.html">shell command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="special_bonds.html">special_bonds command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="suffix.html">suffix command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="tad.html">tad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="temper.html">temper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo.html">thermo command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_modify.html">thermo_modify command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="thermo_style.html">thermo_style command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timer.html">timer command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="timestep.html">timestep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="undump.html">undump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="unfix.html">unfix command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="units.html">units command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="variable.html">variable command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="velocity.html">velocity command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_data.html">write_data command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="write_restart.html">write_restart command</a></li>
|
||||
</ul>
|
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</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
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|
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|
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|
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|
|
@ -109,6 +241,8 @@
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<ul class="wy-breadcrumbs">
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<li><a href="Manual.html">Docs</a> »</li>
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<li><a href="commands.html">Commands</a> »</li>
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<li>compute command</li>
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<li class="wy-breadcrumbs-aside">
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@ -120,6 +254,15 @@
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<link rel="top" title="LAMMPS documentation" href="index.html"/>
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<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute ackland/atom command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute ackland/atom command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_angle.html" class="btn btn-neutral float-right" title="compute angle command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="computes.html" class="btn btn-neutral" title="Computes" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -192,6 +347,15 @@ integers defined above.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_angle.html" class="btn btn-neutral float-right" title="compute angle command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="computes.html" class="btn btn-neutral" title="Computes" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute angle/local command" href="compute_angle_local.html"/>
|
||||
<link rel="prev" title="compute ackland/atom command" href="compute_ackland_atom.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute angle command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute angle command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_angle_local.html" class="btn btn-neutral float-right" title="compute angle/local command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_ackland_atom.html" class="btn btn-neutral" title="compute ackland/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -177,6 +332,15 @@ options.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_angle_local.html" class="btn btn-neutral float-right" title="compute angle/local command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_ackland_atom.html" class="btn btn-neutral" title="compute ackland/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute angmom/chunk command" href="compute_angmom_chunk.html"/>
|
||||
<link rel="prev" title="compute angle command" href="compute_angle.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute angle/local command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute angle/local command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_angmom_chunk.html" class="btn btn-neutral float-right" title="compute angmom/chunk command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_angle.html" class="btn btn-neutral" title="compute angle command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -131,16 +286,20 @@
|
|||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">angle</span><span class="o">/</span><span class="n">local</span> <span class="n">value1</span> <span class="n">value2</span> <span class="o">...</span>
|
||||
</pre></div>
|
||||
</div>
|
||||
<ul class="simple">
|
||||
<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</li>
|
||||
<li>angle/local = style name of this compute command</li>
|
||||
<li>one or more values may be appended</li>
|
||||
<li>value = <em>theta</em> or <em>eng</em></li>
|
||||
</ul>
|
||||
<ul>
|
||||
<li><p class="first">ID, group-ID are documented in <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</p>
|
||||
</li>
|
||||
<li><p class="first">angle/local = style name of this compute command</p>
|
||||
</li>
|
||||
<li><p class="first">one or more values may be appended</p>
|
||||
</li>
|
||||
<li><p class="first">value = <em>theta</em> or <em>eng</em></p>
|
||||
<pre class="literal-block">
|
||||
<em>theta</em> = tabulate angles
|
||||
<em>eng</em> = tabulate angle energies
|
||||
</pre>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
<div class="section" id="examples">
|
||||
<h2>Examples</h2>
|
||||
|
|
@ -208,6 +367,15 @@ be in energy <a class="reference internal" href="units.html"><span class="doc">u
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_angmom_chunk.html" class="btn btn-neutral float-right" title="compute angmom/chunk command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_angle.html" class="btn btn-neutral" title="compute angle command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute basal/atom command" href="compute_basal_atom.html"/>
|
||||
<link rel="prev" title="compute angle/local command" href="compute_angle_local.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute angmom/chunk command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute angmom/chunk command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_basal_atom.html" class="btn btn-neutral float-right" title="compute basal/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_angle_local.html" class="btn btn-neutral" title="compute angle/local command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -210,6 +365,15 @@ mass-velocity-distance <a class="reference internal" href="units.html"><span cla
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_basal_atom.html" class="btn btn-neutral float-right" title="compute basal/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_angle_local.html" class="btn btn-neutral" title="compute angle/local command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute body/local command" href="compute_body_local.html"/>
|
||||
<link rel="prev" title="compute angmom/chunk command" href="compute_angmom_chunk.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute basal/atom command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute basal/atom command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_body_local.html" class="btn btn-neutral float-right" title="compute body/local command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_angmom_chunk.html" class="btn btn-neutral" title="compute angmom/chunk command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -190,6 +345,15 @@ well-defined basal plane.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_body_local.html" class="btn btn-neutral float-right" title="compute body/local command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_angmom_chunk.html" class="btn btn-neutral" title="compute angmom/chunk command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute bond command" href="compute_bond.html"/>
|
||||
<link rel="prev" title="compute basal/atom command" href="compute_basal_atom.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute body/local command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute body/local command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_bond.html" class="btn btn-neutral float-right" title="compute bond command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_basal_atom.html" class="btn btn-neutral" title="compute basal/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -131,17 +286,21 @@
|
|||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">body</span><span class="o">/</span><span class="n">local</span> <span class="n">input1</span> <span class="n">input2</span> <span class="o">...</span>
|
||||
</pre></div>
|
||||
</div>
|
||||
<ul class="simple">
|
||||
<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</li>
|
||||
<li>body/local = style name of this compute command</li>
|
||||
<li>one or more keywords may be appended</li>
|
||||
<li>keyword = <em>id</em> or <em>type</em> or <em>integer</em></li>
|
||||
</ul>
|
||||
<ul>
|
||||
<li><p class="first">ID, group-ID are documented in <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</p>
|
||||
</li>
|
||||
<li><p class="first">body/local = style name of this compute command</p>
|
||||
</li>
|
||||
<li><p class="first">one or more keywords may be appended</p>
|
||||
</li>
|
||||
<li><p class="first">keyword = <em>id</em> or <em>type</em> or <em>integer</em></p>
|
||||
<pre class="literal-block">
|
||||
<em>id</em> = atom ID of the body particle
|
||||
<em>type</em> = atom type of the body particle
|
||||
<em>integer</em> = 1,2,3,etc = index of fields defined by body style
|
||||
</pre>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
<div class="section" id="examples">
|
||||
<h2>Examples</h2>
|
||||
|
|
@ -215,6 +374,15 @@ options.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_bond.html" class="btn btn-neutral float-right" title="compute bond command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_basal_atom.html" class="btn btn-neutral" title="compute basal/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute bond/local command" href="compute_bond_local.html"/>
|
||||
<link rel="prev" title="compute body/local command" href="compute_body_local.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute bond command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute bond command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_bond_local.html" class="btn btn-neutral float-right" title="compute bond/local command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_body_local.html" class="btn btn-neutral" title="compute body/local command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -177,6 +332,15 @@ options.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_bond_local.html" class="btn btn-neutral float-right" title="compute bond/local command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_body_local.html" class="btn btn-neutral" title="compute body/local command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute centro/atom command" href="compute_centro_atom.html"/>
|
||||
<link rel="prev" title="compute bond command" href="compute_bond.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute bond/local command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute bond/local command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_centro_atom.html" class="btn btn-neutral float-right" title="compute centro/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_bond.html" class="btn btn-neutral" title="compute bond command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -131,17 +286,21 @@
|
|||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">bond</span><span class="o">/</span><span class="n">local</span> <span class="n">value1</span> <span class="n">value2</span> <span class="o">...</span>
|
||||
</pre></div>
|
||||
</div>
|
||||
<ul class="simple">
|
||||
<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</li>
|
||||
<li>bond/local = style name of this compute command</li>
|
||||
<li>one or more values may be appended</li>
|
||||
<li>value = <em>dist</em> or <em>eng</em> or <em>force</em></li>
|
||||
</ul>
|
||||
<ul>
|
||||
<li><p class="first">ID, group-ID are documented in <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</p>
|
||||
</li>
|
||||
<li><p class="first">bond/local = style name of this compute command</p>
|
||||
</li>
|
||||
<li><p class="first">one or more values may be appended</p>
|
||||
</li>
|
||||
<li><p class="first">value = <em>dist</em> or <em>eng</em> or <em>force</em></p>
|
||||
<pre class="literal-block">
|
||||
<em>dist</em> = bond distance
|
||||
<em>eng</em> = bond energy
|
||||
<em>force</em> = bond force
|
||||
</pre>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
<div class="section" id="examples">
|
||||
<h2>Examples</h2>
|
||||
|
|
@ -212,6 +371,15 @@ output for <em>eng</em> will be in energy <a class="reference internal" href="un
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_centro_atom.html" class="btn btn-neutral float-right" title="compute centro/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_bond.html" class="btn btn-neutral" title="compute bond command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute chunk/atom command" href="compute_chunk_atom.html"/>
|
||||
<link rel="prev" title="compute bond/local command" href="compute_bond_local.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,147 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute centro/atom command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +254,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute centro/atom command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +267,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_chunk_atom.html" class="btn btn-neutral float-right" title="compute chunk/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_bond_local.html" class="btn btn-neutral" title="compute bond/local command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -268,6 +424,15 @@ of 12.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_chunk_atom.html" class="btn btn-neutral float-right" title="compute chunk/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_bond_local.html" class="btn btn-neutral" title="compute bond/local command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute cluster/atom command" href="compute_cluster_atom.html"/>
|
||||
<link rel="prev" title="compute centro/atom command" href="compute_centro_atom.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,147 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute chunk/atom command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +254,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute chunk/atom command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +267,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_cluster_atom.html" class="btn btn-neutral float-right" title="compute cluster/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_centro_atom.html" class="btn btn-neutral" title="compute centro/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -131,10 +287,10 @@
|
|||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">chunk</span><span class="o">/</span><span class="n">atom</span> <span class="n">style</span> <span class="n">args</span> <span class="n">keyword</span> <span class="n">values</span> <span class="o">...</span>
|
||||
</pre></div>
|
||||
</div>
|
||||
<ul class="simple">
|
||||
<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</li>
|
||||
<li>chunk/atom = style name of this compute command</li>
|
||||
</ul>
|
||||
<ul>
|
||||
<li><p class="first">ID, group-ID are documented in <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</p>
|
||||
</li>
|
||||
<li><p class="first">chunk/atom = style name of this compute command</p>
|
||||
<pre class="literal-block">
|
||||
style = <em>bin/1d</em> or <em>bin/2d</em> or <em>bin/3d</em> or <em>bin/sphere</em> or <em>type</em> or <em>molecule</em> or <em>compute/fix/variable</em>
|
||||
<em>bin/1d</em> args = dim origin delta
|
||||
|
|
@ -169,10 +325,10 @@ style = <em>bin/1d</em> or <em>bin/2d</em> or <em>bin/3d</em> or <em>bin/sphere<
|
|||
f_ID[I] = Ith column of per-atom array calculated by a fix with ID
|
||||
v_name = per-atom vector calculated by an atom-style variable with name
|
||||
</pre>
|
||||
<ul class="simple">
|
||||
<li>zero or more keyword/values pairs may be appended</li>
|
||||
<li>keyword = <em>region</em> or <em>nchunk</em> or <em>static</em> or <em>compress</em> or <em>bound</em> or <em>discard</em> or <em>pbc</em> or <em>units</em></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><p class="first">zero or more keyword/values pairs may be appended</p>
|
||||
</li>
|
||||
<li><p class="first">keyword = <em>region</em> or <em>nchunk</em> or <em>static</em> or <em>compress</em> or <em>bound</em> or <em>discard</em> or <em>pbc</em> or <em>units</em></p>
|
||||
<pre class="literal-block">
|
||||
<em>region</em> value = region-ID
|
||||
region-ID = ID of region atoms must be in to be part of a chunk
|
||||
|
|
@ -202,6 +358,8 @@ style = <em>bin/1d</em> or <em>bin/2d</em> or <em>bin/3d</em> or <em>bin/sphere<
|
|||
yes = use periodic distance for bin/sphere and bin/cylinder styles
|
||||
<em>units</em> value = <em>box</em> or <em>lattice</em> or <em>reduced</em>
|
||||
</pre>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
<div class="section" id="examples">
|
||||
<h2>Examples</h2>
|
||||
|
|
@ -709,6 +867,15 @@ the restarted simulation begins.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
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<a href="compute_cluster_atom.html" class="btn btn-neutral float-right" title="compute cluster/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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|
||||
|
||||
<a href="compute_centro_atom.html" class="btn btn-neutral" title="compute centro/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute cna/atom command" href="compute_cna_atom.html"/>
|
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<link rel="prev" title="compute chunk/atom command" href="compute_chunk_atom.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute cluster/atom command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute cluster/atom command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_cna_atom.html" class="btn btn-neutral float-right" title="compute cna/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_chunk_atom.html" class="btn btn-neutral" title="compute chunk/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -200,6 +355,15 @@ LAMMPS output options.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_cna_atom.html" class="btn btn-neutral float-right" title="compute cna/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_chunk_atom.html" class="btn btn-neutral" title="compute chunk/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute com command" href="compute_com.html"/>
|
||||
<link rel="prev" title="compute cluster/atom command" href="compute_cluster_atom.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute cna/atom command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute cna/atom command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_com.html" class="btn btn-neutral float-right" title="compute com command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_cluster_atom.html" class="btn btn-neutral" title="compute cluster/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -212,6 +367,15 @@ above.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_com.html" class="btn btn-neutral float-right" title="compute com command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_cluster_atom.html" class="btn btn-neutral" title="compute cluster/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute com/chunk command" href="compute_com_chunk.html"/>
|
||||
<link rel="prev" title="compute cna/atom command" href="compute_cna_atom.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute com command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute com command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_com_chunk.html" class="btn btn-neutral float-right" title="compute com/chunk command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_cna_atom.html" class="btn btn-neutral" title="compute cna/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -184,6 +339,15 @@ distance <a class="reference internal" href="units.html"><span class="doc">units
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_com_chunk.html" class="btn btn-neutral float-right" title="compute com/chunk command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_cna_atom.html" class="btn btn-neutral" title="compute cna/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute contact/atom command" href="compute_contact_atom.html"/>
|
||||
<link rel="prev" title="compute com command" href="compute_com.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute com/chunk command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute com/chunk command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_contact_atom.html" class="btn btn-neutral float-right" title="compute contact/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_com.html" class="btn btn-neutral" title="compute com command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -208,6 +363,15 @@ distance <a class="reference internal" href="units.html"><span class="doc">units
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_contact_atom.html" class="btn btn-neutral float-right" title="compute contact/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_com.html" class="btn btn-neutral" title="compute com command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute coord/atom command" href="compute_coord_atom.html"/>
|
||||
<link rel="prev" title="compute com/chunk command" href="compute_com_chunk.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute contact/atom command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute contact/atom command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_coord_atom.html" class="btn btn-neutral float-right" title="compute coord/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_com_chunk.html" class="btn btn-neutral" title="compute com/chunk command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -177,6 +332,15 @@ above.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_coord_atom.html" class="btn btn-neutral float-right" title="compute coord/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_com_chunk.html" class="btn btn-neutral" title="compute com/chunk command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute damage/atom command" href="compute_damage_atom.html"/>
|
||||
<link rel="prev" title="compute contact/atom command" href="compute_contact_atom.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute coord/atom command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute coord/atom command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_damage_atom.html" class="btn btn-neutral float-right" title="compute damage/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_contact_atom.html" class="btn btn-neutral" title="compute contact/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -216,6 +371,15 @@ explained above.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_damage_atom.html" class="btn btn-neutral float-right" title="compute damage/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_contact_atom.html" class="btn btn-neutral" title="compute contact/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute dihedral command" href="compute_dihedral.html"/>
|
||||
<link rel="prev" title="compute coord/atom command" href="compute_coord_atom.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute damage/atom command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute damage/atom command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_dihedral.html" class="btn btn-neutral float-right" title="compute dihedral command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_coord_atom.html" class="btn btn-neutral" title="compute coord/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -181,6 +336,15 @@ LAMMPS was built with that package. See the <a class="reference internal" href=
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_dihedral.html" class="btn btn-neutral float-right" title="compute dihedral command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_coord_atom.html" class="btn btn-neutral" title="compute coord/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute dihedral/local command" href="compute_dihedral_local.html"/>
|
||||
<link rel="prev" title="compute damage/atom command" href="compute_damage_atom.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute dihedral command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute dihedral command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_dihedral_local.html" class="btn btn-neutral float-right" title="compute dihedral/local command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_damage_atom.html" class="btn btn-neutral" title="compute damage/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -176,6 +331,15 @@ options.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_dihedral_local.html" class="btn btn-neutral float-right" title="compute dihedral/local command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_damage_atom.html" class="btn btn-neutral" title="compute damage/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute dilatation/atom command" href="compute_dilatation_atom.html"/>
|
||||
<link rel="prev" title="compute dihedral command" href="compute_dihedral.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute dihedral/local command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute dihedral/local command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_dilatation_atom.html" class="btn btn-neutral float-right" title="compute dilatation/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_dihedral.html" class="btn btn-neutral" title="compute dihedral command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -131,15 +286,19 @@
|
|||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">dihedral</span><span class="o">/</span><span class="n">local</span> <span class="n">value1</span> <span class="n">value2</span> <span class="o">...</span>
|
||||
</pre></div>
|
||||
</div>
|
||||
<ul class="simple">
|
||||
<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</li>
|
||||
<li>dihedral/local = style name of this compute command</li>
|
||||
<li>one or more values may be appended</li>
|
||||
<li>value = <em>phi</em></li>
|
||||
</ul>
|
||||
<ul>
|
||||
<li><p class="first">ID, group-ID are documented in <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</p>
|
||||
</li>
|
||||
<li><p class="first">dihedral/local = style name of this compute command</p>
|
||||
</li>
|
||||
<li><p class="first">one or more values may be appended</p>
|
||||
</li>
|
||||
<li><p class="first">value = <em>phi</em></p>
|
||||
<pre class="literal-block">
|
||||
<em>phi</em> = tabulate dihedral angles
|
||||
</pre>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
<div class="section" id="examples">
|
||||
<h2>Examples</h2>
|
||||
|
|
@ -201,6 +360,15 @@ options.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_dilatation_atom.html" class="btn btn-neutral float-right" title="compute dilatation/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_dihedral.html" class="btn btn-neutral" title="compute dihedral command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute dipole/chunk command" href="compute_dipole_chunk.html"/>
|
||||
<link rel="prev" title="compute dihedral/local command" href="compute_dihedral_local.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute dilatation/atom command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute dilatation/atom command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_dipole_chunk.html" class="btn btn-neutral float-right" title="compute dipole/chunk command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_dihedral_local.html" class="btn btn-neutral" title="compute dihedral/local command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -183,6 +338,15 @@ LAMMPS was built with that package. See the <a class="reference internal" href=
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_dipole_chunk.html" class="btn btn-neutral float-right" title="compute dipole/chunk command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_dihedral_local.html" class="btn btn-neutral" title="compute dihedral/local command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute displace/atom command" href="compute_displace_atom.html"/>
|
||||
<link rel="prev" title="compute dilatation/atom command" href="compute_dilatation_atom.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute dipole/chunk command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute dipole/chunk command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_displace_atom.html" class="btn btn-neutral float-right" title="compute displace/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_dilatation_atom.html" class="btn btn-neutral" title="compute dilatation/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -213,6 +368,15 @@ dipole units, i.e. charge units times distance <a class="reference internal" hre
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_displace_atom.html" class="btn btn-neutral float-right" title="compute displace/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_dilatation_atom.html" class="btn btn-neutral" title="compute dilatation/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute dpd command" href="compute_dpd.html"/>
|
||||
<link rel="prev" title="compute dipole/chunk command" href="compute_dipole_chunk.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute displace/atom command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute displace/atom command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_dpd.html" class="btn btn-neutral float-right" title="compute dpd command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_dipole_chunk.html" class="btn btn-neutral" title="compute dipole/chunk command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -196,6 +351,15 @@ options.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_dpd.html" class="btn btn-neutral float-right" title="compute dpd command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_dipole_chunk.html" class="btn btn-neutral" title="compute dipole/chunk command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute dpd/atom command" href="compute_dpd_atom.html"/>
|
||||
<link rel="prev" title="compute displace/atom command" href="compute_displace_atom.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute dpd command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute dpd command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_dpd_atom.html" class="btn btn-neutral float-right" title="compute dpd/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_displace_atom.html" class="btn btn-neutral" title="compute displace/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -187,6 +342,15 @@ Laboratory, Aberdeen Proving Ground, MD (2014).</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_dpd_atom.html" class="btn btn-neutral float-right" title="compute dpd/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_displace_atom.html" class="btn btn-neutral" title="compute displace/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute erotate/asphere command" href="compute_erotate_asphere.html"/>
|
||||
<link rel="prev" title="compute dpd command" href="compute_dpd.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute dpd/atom command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute dpd/atom command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_erotate_asphere.html" class="btn btn-neutral float-right" title="compute erotate/asphere command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_dpd.html" class="btn btn-neutral" title="compute dpd command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -184,6 +339,15 @@ Laboratory, Aberdeen Proving Ground, MD (2014).</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_erotate_asphere.html" class="btn btn-neutral float-right" title="compute erotate/asphere command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_dpd.html" class="btn btn-neutral" title="compute dpd command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute erotate/rigid command" href="compute_erotate_rigid.html"/>
|
||||
<link rel="prev" title="compute dpd/atom command" href="compute_dpd_atom.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,145 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute erotate/asphere command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +252,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute erotate/asphere command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +265,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_erotate_rigid.html" class="btn btn-neutral float-right" title="compute erotate/rigid command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_dpd_atom.html" class="btn btn-neutral" title="compute dpd/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -190,6 +344,15 @@ particles.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_erotate_rigid.html" class="btn btn-neutral float-right" title="compute erotate/rigid command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_dpd_atom.html" class="btn btn-neutral" title="compute dpd/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute erotate/sphere command" href="compute_erotate_sphere.html"/>
|
||||
<link rel="prev" title="compute erotate/asphere command" href="compute_erotate_asphere.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute erotate/rigid command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute erotate/rigid command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_erotate_sphere.html" class="btn btn-neutral float-right" title="compute erotate/sphere command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_erotate_asphere.html" class="btn btn-neutral" title="compute erotate/asphere command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -182,6 +337,15 @@ LAMMPS was built with that package. See the <a class="reference internal" href=
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_erotate_sphere.html" class="btn btn-neutral float-right" title="compute erotate/sphere command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_erotate_asphere.html" class="btn btn-neutral" title="compute erotate/asphere command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute erotate/sphere/atom command" href="compute_erotate_sphere_atom.html"/>
|
||||
<link rel="prev" title="compute erotate/rigid command" href="compute_erotate_rigid.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute erotate/sphere command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute erotate/sphere command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_erotate_sphere_atom.html" class="btn btn-neutral float-right" title="compute erotate/sphere/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_erotate_rigid.html" class="btn btn-neutral" title="compute erotate/rigid command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -182,6 +337,15 @@ contribute to the rotational energy.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_erotate_sphere_atom.html" class="btn btn-neutral float-right" title="compute erotate/sphere/atom command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_erotate_rigid.html" class="btn btn-neutral" title="compute erotate/rigid command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute event/displace command" href="compute_event_displace.html"/>
|
||||
<link rel="prev" title="compute erotate/sphere command" href="compute_erotate_sphere.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute erotate/sphere/atom command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute erotate/sphere/atom command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_event_displace.html" class="btn btn-neutral float-right" title="compute event/displace command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_erotate_sphere.html" class="btn btn-neutral" title="compute erotate/sphere command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -181,6 +336,15 @@ LAMMPS output options.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_event_displace.html" class="btn btn-neutral float-right" title="compute event/displace command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_erotate_sphere.html" class="btn btn-neutral" title="compute erotate/sphere command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute fep command" href="compute_fep.html"/>
|
||||
<link rel="prev" title="compute erotate/sphere/atom command" href="compute_erotate_sphere_atom.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute event/displace command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute event/displace command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_fep.html" class="btn btn-neutral float-right" title="compute fep command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_erotate_sphere_atom.html" class="btn btn-neutral" title="compute erotate/sphere/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -188,6 +343,15 @@ for more info on packages.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_fep.html" class="btn btn-neutral float-right" title="compute fep command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_erotate_sphere_atom.html" class="btn btn-neutral" title="compute erotate/sphere/atom command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute group/group command" href="compute_group_group.html"/>
|
||||
<link rel="prev" title="compute event/displace command" href="compute_event_displace.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,147 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute fep command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +254,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute fep command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +267,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_group_group.html" class="btn btn-neutral float-right" title="compute group/group command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_event_displace.html" class="btn btn-neutral" title="compute event/displace command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -131,13 +287,16 @@
|
|||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">fep</span> <span class="n">temp</span> <span class="n">attribute</span> <span class="n">args</span> <span class="o">...</span> <span class="n">keyword</span> <span class="n">value</span> <span class="o">...</span>
|
||||
</pre></div>
|
||||
</div>
|
||||
<ul class="simple">
|
||||
<li>ID, group-ID are documented in the <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</li>
|
||||
<li>fep = name of this compute command</li>
|
||||
<li>temp = external temperature (as specified for constant-temperature run)</li>
|
||||
<li>one or more attributes with args may be appended</li>
|
||||
<li>attribute = <em>pair</em> or <em>atom</em></li>
|
||||
</ul>
|
||||
<ul>
|
||||
<li><p class="first">ID, group-ID are documented in the <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</p>
|
||||
</li>
|
||||
<li><p class="first">fep = name of this compute command</p>
|
||||
</li>
|
||||
<li><p class="first">temp = external temperature (as specified for constant-temperature run)</p>
|
||||
</li>
|
||||
<li><p class="first">one or more attributes with args may be appended</p>
|
||||
</li>
|
||||
<li><p class="first">attribute = <em>pair</em> or <em>atom</em></p>
|
||||
<pre class="literal-block">
|
||||
<em>pair</em> args = pstyle pparam I J v_delta
|
||||
pstyle = pair style name, e.g. lj/cut
|
||||
|
|
@ -149,10 +308,10 @@
|
|||
I = type to set parameter for
|
||||
v_delta = variable with perturbation to apply (in the units of the parameter)
|
||||
</pre>
|
||||
<ul class="simple">
|
||||
<li>zero or more keyword/value pairs may be appended</li>
|
||||
<li>keyword = <em>tail</em> or <em>volume</em></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><p class="first">zero or more keyword/value pairs may be appended</p>
|
||||
</li>
|
||||
<li><p class="first">keyword = <em>tail</em> or <em>volume</em></p>
|
||||
<pre class="literal-block">
|
||||
<em>tail</em> value = <em>no</em> or <em>yes</em>
|
||||
<em>no</em> = ignore tail correction to pair energies (usually small in fep)
|
||||
|
|
@ -161,6 +320,8 @@
|
|||
<em>no</em> = ignore volume changes (e.g. in <em>NVE</em> or <em>NVT</em> trajectories)
|
||||
<em>yes</em> = include volume changes (e.g. in <em>NpT</em> trajectories)
|
||||
</pre>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
<div class="section" id="examples">
|
||||
<h2>Examples</h2>
|
||||
|
|
@ -387,6 +548,15 @@ Liquids, Oxford University Press (1987)</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_group_group.html" class="btn btn-neutral float-right" title="compute group/group command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_event_displace.html" class="btn btn-neutral" title="compute event/displace command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
|
|
@ -32,7 +32,10 @@
|
|||
|
||||
|
||||
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
||||
<link rel="up" title="Computes" href="computes.html"/>
|
||||
<link rel="next" title="compute gyration command" href="compute_gyration.html"/>
|
||||
<link rel="prev" title="compute fep command" href="compute_fep.html"/>
|
||||
|
||||
|
||||
<script src="_static/js/modernizr.min.js"></script>
|
||||
|
|
@ -71,7 +74,8 @@
|
|||
|
||||
|
||||
|
||||
<ul>
|
||||
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
||||
|
|
@ -86,6 +90,146 @@
|
|||
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Index</span></p>
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
||||
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
||||
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute group/group command</a><ul>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||||
<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
||||
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
|
|
@ -109,6 +253,8 @@
|
|||
<ul class="wy-breadcrumbs">
|
||||
<li><a href="Manual.html">Docs</a> »</li>
|
||||
|
||||
<li><a href="computes.html">Computes</a> »</li>
|
||||
|
||||
<li>compute group/group command</li>
|
||||
<li class="wy-breadcrumbs-aside">
|
||||
|
||||
|
|
@ -120,6 +266,15 @@
|
|||
</ul>
|
||||
<hr/>
|
||||
|
||||
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_gyration.html" class="btn btn-neutral float-right" title="compute gyration command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_fep.html" class="btn btn-neutral" title="compute fep command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
</div>
|
||||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||
<div itemprop="articleBody">
|
||||
|
|
@ -131,18 +286,23 @@
|
|||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">group</span><span class="o">/</span><span class="n">group</span> <span class="n">group2</span><span class="o">-</span><span class="n">ID</span> <span class="n">keyword</span> <span class="n">value</span> <span class="o">...</span>
|
||||
</pre></div>
|
||||
</div>
|
||||
<ul class="simple">
|
||||
<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</li>
|
||||
<li>group/group = style name of this compute command</li>
|
||||
<li>group2-ID = group ID of second (or same) group</li>
|
||||
<li>zero or more keyword/value pairs may be appended</li>
|
||||
<li>keyword = <em>pair</em> or <em>kspace</em> or <em>boundary</em></li>
|
||||
</ul>
|
||||
<ul>
|
||||
<li><p class="first">ID, group-ID are documented in <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</p>
|
||||
</li>
|
||||
<li><p class="first">group/group = style name of this compute command</p>
|
||||
</li>
|
||||
<li><p class="first">group2-ID = group ID of second (or same) group</p>
|
||||
</li>
|
||||
<li><p class="first">zero or more keyword/value pairs may be appended</p>
|
||||
</li>
|
||||
<li><p class="first">keyword = <em>pair</em> or <em>kspace</em> or <em>boundary</em></p>
|
||||
<pre class="literal-block">
|
||||
<em>pair</em> value = <em>yes</em> or <em>no</em>
|
||||
<em>kspace</em> value = <em>yes</em> or <em>no</em>
|
||||
<em>boundary</em> value = <em>yes</em> or <em>no</em>
|
||||
</pre>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
<div class="section" id="examples">
|
||||
<h2>Examples</h2>
|
||||
|
|
@ -241,6 +401,15 @@ The <em>ewald</em> and <em>pppm</em> styles do.</p>
|
|||
</div>
|
||||
<footer>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||||
|
||||
<a href="compute_gyration.html" class="btn btn-neutral float-right" title="compute gyration command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="compute_fep.html" class="btn btn-neutral" title="compute fep command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
|
|
|
|||
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