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<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
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<p class="caption" role="heading"><span class="caption-text">User Guide</span></p>
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<li class="toctree-l1"><a class="reference internal" href="Intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Install.html">2. Install LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Build.html">3. Build LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Run_head.html">4. Run LAMMPS</a></li>
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<li class="toctree-l1 current"><a class="reference internal" href="Commands.html">5. Commands</a><ul class="current">
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<li class="toctree-l2"><a class="reference internal" href="Commands_input.html">5.1. LAMMPS input scripts</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Commands_parse.html">5.2. Parsing rules for input scripts</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Commands_structure.html">5.3. Input script structure</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Commands_category.html">5.4. Commands by category</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Commands_all.html">5.5. General commands</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Commands_fix.html">5.6. Fix styles</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Commands_compute.html">5.7. Compute styles</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Commands_pair.html">5.8. Pair styles</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Commands_bond.html">5.9. Bond styles</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Commands_bond.html#angle-styles">5.10. Angle styles</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Commands_bond.html#dihedral-styles">5.11. Dihedral styles</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Commands_bond.html#improper-styles">5.12. Improper styles</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Commands_kspace.html">5.13. KSpace styles</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Commands_dump.html">5.14. Dump styles</a></li>
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<li class="toctree-l2 current"><a class="current reference internal" href="#">5.15. Removed commands and packages</a><ul>
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<li class="toctree-l3"><a class="reference internal" href="#restart2data-tool">5.15.1. restart2data tool</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#fix-ave-spatial-and-fix-ave-spatial-sphere">5.15.2. Fix ave/spatial and fix ave/spatial/sphere</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#box-command">5.15.3. Box command</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#reset-ids-reset-atom-ids-reset-mol-ids-commands">5.15.4. Reset_ids, reset_atom_ids, reset_mol_ids commands</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#latte-package">5.15.5. LATTE package</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#meam-package">5.15.6. MEAM package</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#minimize-style-fire-old">5.15.7. Minimize style fire/old</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#pair-style-mesont-tpm-compute-style-mesont-atom-style-mesont">5.15.8. Pair style mesont/tpm, compute style mesont, atom style mesont</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#mpiio-package">5.15.9. MPIIO package</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#mscg-package">5.15.10. MSCG package</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#reax-package">5.15.11. REAX package</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#user-reaxc-package">5.15.12. USER-REAXC package</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#user-cuda-package">5.15.13. USER-CUDA package</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#i-pi-tool">5.15.14. i-PI tool</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#lammps-shell">5.15.15. LAMMPS shell</a></li>
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</ul>
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</li>
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</ul>
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</li>
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<li class="toctree-l1"><a class="reference internal" href="Packages.html">6. Optional packages</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Speed.html">7. Accelerate performance</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Howto.html">8. Howto discussions</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Examples.html">9. Example scripts</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Tools.html">10. Auxiliary tools</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Errors.html">11. Errors</a></li>
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</ul>
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<p class="caption" role="heading"><span class="caption-text">Programmer Guide</span></p>
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="Library.html">1. LAMMPS Library Interfaces</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Python_head.html">2. Use Python with LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Modify.html">3. Modifying & extending LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Developer.html">4. Information for Developers</a></li>
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</ul>
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<p class="caption" role="heading"><span class="caption-text">Command Reference</span></p>
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<li class="toctree-l1"><a class="reference internal" href="commands_list.html">Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fix Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Compute Styles</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">Bond Styles</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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<li class="toctree-l1"><a class="reference internal" href="dumps.html">Dump Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fix_modify_atc_commands.html">fix_modify AtC commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Bibliography.html">Bibliography</a></li>
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</ul>
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<li class="breadcrumb-item"><a href="Commands.html"><span class="section-number">5. </span>Commands</a></li>
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<li class="breadcrumb-item active"><span class="section-number">5.15. </span>Removed commands and packages</li>
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<a href="https://www.lammps.org"><img src="_static/lammps-logo.png" width="64" height="16" alt="LAMMPS Homepage"></a> | <a href="Commands_all.html">Commands</a>
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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
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<section id="removed-commands-and-packages">
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<h1><span class="section-number">5.15. </span>Removed commands and packages<a class="headerlink" href="#removed-commands-and-packages" title="Link to this heading"></a></h1>
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<p>This page lists LAMMPS commands and packages that have been removed from
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the distribution and provides suggestions for alternatives or
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||
replacements. LAMMPS has special dummy styles implemented, that will
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||
stop LAMMPS and print a suitable error message in most cases, when a
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||
style/command is used that has been removed or will replace the command
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with the direct alternative (if available) and print a warning.</p>
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<section id="restart2data-tool">
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<h2><span class="section-number">5.15.1. </span>restart2data tool<a class="headerlink" href="#restart2data-tool" title="Link to this heading"></a></h2>
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<div class="versionchanged">
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<p><span class="versionmodified changed">Changed in version 23Nov2013.</span></p>
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</div>
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<p>The functionality of the restart2data tool has been folded into the
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LAMMPS executable directly instead of having a separate tool. A
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combination of the commands <a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a> and
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<a class="reference internal" href="write_data.html"><span class="doc">write_data</span></a> can be used to the same effect. For
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added convenience this conversion can also be triggered by
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<a class="reference internal" href="Run_options.html"><span class="doc">command-line flags</span></a></p>
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</section>
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<section id="fix-ave-spatial-and-fix-ave-spatial-sphere">
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<h2><span class="section-number">5.15.2. </span>Fix ave/spatial and fix ave/spatial/sphere<a class="headerlink" href="#fix-ave-spatial-and-fix-ave-spatial-sphere" title="Link to this heading"></a></h2>
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<div class="deprecated">
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<p><span class="versionmodified deprecated">Deprecated since version 11Dec2015.</span></p>
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</div>
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<p>The fixes ave/spatial and ave/spatial/sphere have been removed from LAMMPS
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since they were superseded by the more general and extensible “chunk
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infrastructure”. Here the system is partitioned in one of many possible
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ways through the <a class="reference internal" href="compute_chunk_atom.html"><span class="doc">compute chunk/atom</span></a> command
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and then averaging is done using <a class="reference internal" href="fix_ave_chunk.html"><span class="doc">fix ave/chunk</span></a>.
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Please refer to the <a class="reference internal" href="Howto_chunk.html"><span class="doc">chunk HOWTO</span></a> section for an overview.</p>
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</section>
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<section id="box-command">
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<h2><span class="section-number">5.15.3. </span>Box command<a class="headerlink" href="#box-command" title="Link to this heading"></a></h2>
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<div class="deprecated">
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<p><span class="versionmodified deprecated">Deprecated since version 22Dec2022.</span></p>
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</div>
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<p>The <em>box</em> command has been removed and the LAMMPS code changed so it won’t
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be needed. If present, LAMMPS will ignore the command and print a warning.</p>
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</section>
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<section id="reset-ids-reset-atom-ids-reset-mol-ids-commands">
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<h2><span class="section-number">5.15.4. </span>Reset_ids, reset_atom_ids, reset_mol_ids commands<a class="headerlink" href="#reset-ids-reset-atom-ids-reset-mol-ids-commands" title="Link to this heading"></a></h2>
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<div class="deprecated">
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<p><span class="versionmodified deprecated">Deprecated since version 22Dec2022.</span></p>
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</div>
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<p>The <em>reset_ids</em>, <em>reset_atom_ids</em>, and <em>reset_mol_ids</em> commands have
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been folded into the <a class="reference internal" href="reset_atoms.html"><span class="doc">reset_atoms</span></a> command. If
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present, LAMMPS will replace the commands accordingly and print a
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warning.</p>
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</section>
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<section id="latte-package">
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<h2><span class="section-number">5.15.5. </span>LATTE package<a class="headerlink" href="#latte-package" title="Link to this heading"></a></h2>
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<div class="deprecated">
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<p><span class="versionmodified deprecated">Deprecated since version 15Jun2023.</span></p>
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</div>
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<p>The LATTE package with the fix latte command was removed from LAMMPS.
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This functionality has been superseded by <a class="reference internal" href="fix_mdi_qm.html"><span class="doc">fix mdi/qm</span></a>
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and <a class="reference internal" href="fix_mdi_qmmm.html"><span class="doc">fix mdi/qmmm</span></a> from the <a class="reference internal" href="Packages_details.html#pkg-mdi"><span class="std std-ref">MDI package</span></a>. These fixes are compatible with several quantum software
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packages, including LATTE. See the <code class="docutils literal notranslate"><span class="pre">examples/QUANTUM</span></code> dir and the
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<a class="reference internal" href="Howto_mdi.html"><span class="doc">MDI coupling HOWTO</span></a> page. MDI supports running LAMMPS
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with LATTE as a plugin library (similar to the way fix latte worked), as
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well as on a different set of MPI processors.</p>
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</section>
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<section id="meam-package">
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<h2><span class="section-number">5.15.6. </span>MEAM package<a class="headerlink" href="#meam-package" title="Link to this heading"></a></h2>
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<p>The MEAM package in Fortran has been replaced by a C++ implementation.
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The code in the <a class="reference internal" href="Packages_details.html#pkg-meam"><span class="std std-ref">MEAM package</span></a> is a translation of the
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Fortran code of MEAM into C++, which removes several restrictions
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(e.g. there can be multiple instances in hybrid pair styles) and allows
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for some optimizations leading to better performance. The pair style
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<a class="reference internal" href="pair_meam.html"><span class="doc">meam</span></a> has the exact same syntax. For a transition
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period the C++ version of MEAM was called USER-MEAMC so it could
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coexist with the Fortran version.</p>
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</section>
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<section id="minimize-style-fire-old">
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<h2><span class="section-number">5.15.7. </span>Minimize style fire/old<a class="headerlink" href="#minimize-style-fire-old" title="Link to this heading"></a></h2>
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<div class="deprecated">
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<p><span class="versionmodified deprecated">Deprecated since version 8Feb2023.</span></p>
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</div>
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<p>Minimize style <em>fire/old</em> has been removed. Its functionality can be
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reproduced with <em>fire</em> with specific options. Please see the
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<a class="reference internal" href="min_modify.html"><span class="doc">min_modify command</span></a> documentation for details.</p>
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</section>
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||
<section id="pair-style-mesont-tpm-compute-style-mesont-atom-style-mesont">
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<h2><span class="section-number">5.15.8. </span>Pair style mesont/tpm, compute style mesont, atom style mesont<a class="headerlink" href="#pair-style-mesont-tpm-compute-style-mesont-atom-style-mesont" title="Link to this heading"></a></h2>
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||
<div class="deprecated">
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<p><span class="versionmodified deprecated">Deprecated since version 8Feb2023.</span></p>
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</div>
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<p>Pair style <em>mesont/tpm</em>, compute style <em>mesont</em>, and atom style
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<em>mesont</em> have been removed from the <a class="reference internal" href="Packages_details.html#pkg-mesont"><span class="std std-ref">MESONT package</span></a>.
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The same functionality is available through
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<a class="reference internal" href="pair_mesocnt.html"><span class="doc">pair style mesocnt</span></a>,
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||
<a class="reference internal" href="bond_mesocnt.html"><span class="doc">bond style mesocnt</span></a> and
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<a class="reference internal" href="angle_mesocnt.html"><span class="doc">angle style mesocnt</span></a>.</p>
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</section>
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<section id="mpiio-package">
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<h2><span class="section-number">5.15.9. </span>MPIIO package<a class="headerlink" href="#mpiio-package" title="Link to this heading"></a></h2>
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<div class="deprecated">
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<p><span class="versionmodified deprecated">Deprecated since version 21Nov2023.</span></p>
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</div>
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<p>The MPIIO package has been removed from LAMMPS since it was unmaintained
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for many years and thus not updated to incorporate required changes that
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had been applied to the corresponding non-MPIIO commands. As a
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consequence the MPIIO commands had become unreliable and sometimes
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crashing LAMMPS or corrupting data. Similar functionality is available
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through the <a class="reference internal" href="Packages_details.html#pkg-adios"><span class="std std-ref">ADIOS package</span></a> and the <a class="reference internal" href="Packages_details.html#pkg-netcdf"><span class="std std-ref">NETCDF
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package</span></a>. Also, the <a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify nfile or dump_modify
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fileper</span></a> keywords may be used for an efficient way of
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writing out dump files when running on large numbers of processors.
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Similarly, the “nfile” and “fileper” keywords exist for restarts:
|
||
see <a class="reference internal" href="restart.html"><span class="doc">restart</span></a>, <a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a>,
|
||
<a class="reference internal" href="write_restart.html"><span class="doc">write_restart</span></a>.</p>
|
||
</section>
|
||
<section id="mscg-package">
|
||
<h2><span class="section-number">5.15.10. </span>MSCG package<a class="headerlink" href="#mscg-package" title="Link to this heading"></a></h2>
|
||
<div class="deprecated">
|
||
<p><span class="versionmodified deprecated">Deprecated since version 21Nov2023.</span></p>
|
||
</div>
|
||
<p>The MSCG package has been removed from LAMMPS since it was unmaintained
|
||
for many years and instead superseded by the <a class="reference external" href="https://software.rcc.uchicago.edu/mscg/">OpenMSCG software</a> of the Voth group at the
|
||
University of Chicago, which can be used independent from LAMMPS.</p>
|
||
</section>
|
||
<section id="reax-package">
|
||
<h2><span class="section-number">5.15.11. </span>REAX package<a class="headerlink" href="#reax-package" title="Link to this heading"></a></h2>
|
||
<p>The REAX package has been removed since it was superseded by the
|
||
<a class="reference internal" href="Packages_details.html#pkg-reaxff"><span class="std std-ref">REAXFF package</span></a>. The REAXFF package has been tested
|
||
to yield equivalent results to the REAX package, offers better
|
||
performance, supports OpenMP multi-threading via OPENMP, and GPU and
|
||
threading parallelization through KOKKOS. The new pair styles are not
|
||
syntax compatible with the removed reax pair style, so input files will
|
||
have to be adapted. The REAXFF package was originally called
|
||
USER-REAXC.</p>
|
||
</section>
|
||
<section id="user-reaxc-package">
|
||
<h2><span class="section-number">5.15.12. </span>USER-REAXC package<a class="headerlink" href="#user-reaxc-package" title="Link to this heading"></a></h2>
|
||
<div class="deprecated">
|
||
<p><span class="versionmodified deprecated">Deprecated since version 7Feb2024.</span></p>
|
||
</div>
|
||
<p>The USER-REAXC package has been renamed to <a class="reference internal" href="Packages_details.html#pkg-reaxff"><span class="std std-ref">REAXFF</span></a>.
|
||
In the process also the pair style and related fixes were renamed to use
|
||
the “reaxff” string instead of “reax/c”. For a while LAMMPS was maintaining
|
||
backward compatibility by providing aliases for the styles. These have
|
||
been removed, so using “reaxff” is now <em>required</em>.</p>
|
||
</section>
|
||
<section id="user-cuda-package">
|
||
<h2><span class="section-number">5.15.13. </span>USER-CUDA package<a class="headerlink" href="#user-cuda-package" title="Link to this heading"></a></h2>
|
||
<p>The USER-CUDA package had been removed, since it had been unmaintained
|
||
for a long time and had known bugs and problems. Significant parts of
|
||
the design were transferred to the
|
||
<a class="reference internal" href="Packages_details.html#pkg-kokkos"><span class="std std-ref">KOKKOS package</span></a>, which has similar
|
||
performance characteristics on NVIDIA GPUs. Both, the KOKKOS
|
||
and the <a class="reference internal" href="Packages_details.html#pkg-gpu"><span class="std std-ref">GPU package</span></a> are maintained
|
||
and allow running LAMMPS with GPU acceleration.</p>
|
||
</section>
|
||
<section id="i-pi-tool">
|
||
<h2><span class="section-number">5.15.14. </span>i-PI tool<a class="headerlink" href="#i-pi-tool" title="Link to this heading"></a></h2>
|
||
<div class="versionchanged">
|
||
<p><span class="versionmodified changed">Changed in version 27Jun2024.</span></p>
|
||
</div>
|
||
<p>The i-PI tool has been removed from the LAMMPS distribution. Instead,
|
||
instructions to install i-PI from PyPI via pip are provided.</p>
|
||
</section>
|
||
<section id="lammps-shell">
|
||
<h2><span class="section-number">5.15.15. </span>LAMMPS shell<a class="headerlink" href="#lammps-shell" title="Link to this heading"></a></h2>
|
||
<div class="versionchanged">
|
||
<p><span class="versionmodified changed">Changed in version 29Aug2024.</span></p>
|
||
</div>
|
||
<p>The LAMMPS shell has been removed from the LAMMPS distribution. Users
|
||
are encouraged to use the <a class="reference internal" href="Tools.html#lammps-gui"><span class="std std-ref">LAMMPS-GUI</span></a> tool instead.</p>
|
||
</section>
|
||
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|
||
|
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|
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