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@ -253,7 +253,8 @@ it gives quick access to documentation for all LAMMPS commands.</p>
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<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-qtb-package">4.32. USER-QTB package</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-reaxc-package">4.33. USER-REAXC package</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-smd-package">4.34. USER-SMD package</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-sph-package">4.35. USER-SPH package</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-smtbq-package">4.35. USER-SMTBQ package</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-sph-package">4.36. USER-SPH package</a></li>
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</ul>
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</li>
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<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a><ul>
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@ -112,7 +112,8 @@
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<li class="toctree-l2"><a class="reference internal" href="#user-qtb-package">4.32. USER-QTB package</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#user-reaxc-package">4.33. USER-REAXC package</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#user-smd-package">4.34. USER-SMD package</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#user-sph-package">4.35. USER-SPH package</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#user-smtbq-package">4.35. USER-SMTBQ package</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#user-sph-package">4.36. USER-SPH package</a></li>
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</ul>
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</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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@ -825,7 +826,7 @@ serial.</p>
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</td>
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</tr>
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<tr class="row-even"><td>USER-MGPT</td>
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<td>Fast MGPT multi-ion potentials</td>
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<td>fast MGPT multi-ion potentials</td>
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<td>Tomas Oppelstrup & John Moriarty (LLNL)</td>
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<td><a class="reference internal" href="pair_mgpt.html"><em>pair_style mgpt</em></a></td>
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<td>USER/mgpt</td>
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@ -964,7 +965,21 @@ serial.</p>
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</ul>
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</td>
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</tr>
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<tr class="row-even"><td>USER-SPH</td>
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<tr class="row-even"><td>USER-SMTBQ</td>
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<td>Second Moment Tight Binding - QEq potential</td>
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<td>Salles & Maras & Politano & Tetot (4)</td>
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<td><a class="reference internal" href="pair_smtbq.html"><em>pair_style smtbq</em></a></td>
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<td>USER/smtbq</td>
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<td><ul class="first last simple">
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<li></li>
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</ul>
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</td>
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<td><ul class="first last simple">
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<li></li>
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</ul>
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</td>
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</tr>
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<tr class="row-odd"><td>USER-SPH</td>
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<td>smoothed particle hydrodynamics</td>
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<td>Georg Ganzenmuller (EMI)</td>
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<td><a class="reference external" href="PDF/SPH_LAMMPS_userguide.pdf">userguide.pdf</a></td>
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@ -975,7 +990,7 @@ serial.</p>
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</ul>
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</td>
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</tr>
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<tr class="row-odd"><td>USER-TALLY</td>
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<tr class="row-even"><td>USER-TALLY</td>
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<td>Pairwise tallied computes</td>
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<td>Axel Kohlmeyer (Temple U)</td>
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<td><code class="xref doc docutils literal"><span class="pre">compute</span></code></td>
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@ -989,7 +1004,7 @@ serial.</p>
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</ul>
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</td>
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</tr>
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<tr class="row-even"><td> </td>
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<tr class="row-odd"><td> </td>
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<td> </td>
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<td> </td>
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<td> </td>
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@ -1009,6 +1024,8 @@ Jerome Henin (LISM, Marseille, France).</p>
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<p>(3) The DRUDE package was created by Alain Dequidt (U Blaise Pascal
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Clermont-Ferrand) and co-authors Julien Devemy (CNRS) and Agilio Padua
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(U Blaise Pascal).</p>
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<p>(4) The SMTBQ package was created by Nicolas Salles, Emile Maras,
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Olivier Politano, and Robert Tetot (LAAS-CNRS, France).</p>
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<p>If the Library is not listed as lib/package, then it is a third-party
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library not included in the LAMMPS distribution. See the
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src/package/Makefile.lammps file for info on where to download the
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@ -1462,8 +1479,23 @@ Fraunhofer-Institute for High-Speed Dynamics, Ernst Mach Institute in
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Germany (georg.ganzenmueller at emi.fhg.de). Contact him directly if
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you have questions.</p>
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</div>
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<hr class="docutils" />
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<div class="section" id="user-smtbq-package">
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<h2>4.35. USER-SMTBQ package<a class="headerlink" href="#user-smtbq-package" title="Permalink to this headline">¶</a></h2>
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<p>This package implements the Second Moment Tight Binding - QEq (SMTB-Q)
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potential for the description of ionocovalent bonds in oxides.</p>
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<p>There are example scripts for using this package in
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examples/USER/smtbq.</p>
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<p>See this doc page to get started:</p>
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<p><a class="reference internal" href="pair_smtbq.html"><em>pair_style smtbq</em></a></p>
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<p>The persons who created the USER-SMTBQ package are Nicolas Salles,
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Emile Maras, Olivier Politano, Robert Tetot, who can be contacted at
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these email addreses: <a class="reference external" href="mailto:lammps%40u-bourgogne.fr">lammps<span>@</span>u-bourgogne<span>.</span>fr</a>, <a class="reference external" href="mailto:nsalles%40laas.fr">nsalles<span>@</span>laas<span>.</span>fr</a>. Contact
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them directly if you have any questions.</p>
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</div>
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<hr class="docutils" />
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<div class="section" id="user-sph-package">
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<h2>4.35. USER-SPH package<a class="headerlink" href="#user-sph-package" title="Permalink to this headline">¶</a></h2>
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<h2>4.36. USER-SPH package<a class="headerlink" href="#user-sph-package" title="Permalink to this headline">¶</a></h2>
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<p>This package implements smoothed particle hydrodynamics (SPH) in
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LAMMPS. Currently, the package has the following features:</p>
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<ul class="simple">
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@ -207,7 +207,7 @@ USER-FEP, free energy perturbation, Agilio Padua (U Blaise Pascal Clermont-Ferra
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USER-H5MD, dump output via HDF5, Pierre de Buyl (KU Leuven), "dump h5md"_dump_h5md.html, -, -, lib/h5md
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USER-INTEL, Vectorized CPU and Intel(R) coprocessor styles, W. Michael Brown (Intel), "Section accelerate"_accelerate_intel.html, examples/intel, -, -
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USER-LB, Lattice Boltzmann fluid, Colin Denniston (U Western Ontario), "fix lb/fluid"_fix_lb_fluid.html, USER/lb, -, -
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USER-MGPT, Fast MGPT multi-ion potentials, Tomas Oppelstrup & John Moriarty (LLNL), "pair_style mgpt"_pair_mgpt.html, USER/mgpt, -, -
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USER-MGPT, fast MGPT multi-ion potentials, Tomas Oppelstrup & John Moriarty (LLNL), "pair_style mgpt"_pair_mgpt.html, USER/mgpt, -, -
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USER-MISC, single-file contributions, USER-MISC/README, USER-MISC/README, -, -, -
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USER-MOLFILE, "VMD"_VMD molfile plug-ins, Axel Kohlmeyer (Temple U), "dump molfile"_dump_molfile.html, -, -, VMD-MOLFILE
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USER-OMP, OpenMP threaded styles, Axel Kohlmeyer (Temple U), "Section accelerate"_accelerate_omp.html, -, -, -
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@ -217,6 +217,7 @@ USER-QTB, quantum nuclear effects, Yuan Shen (Stanford), "fix qtb"_fix_qtb.html
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USER-QUIP, QUIP/libatoms interface, Albert Bartok-Partay (U Cambridge), "pair_style quip"_pair_quip.html, USER/quip, -, lib/quip
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USER-REAXC, C version of ReaxFF, Metin Aktulga (LBNL), "pair_style reaxc"_pair_reax_c.html, reax, -, -
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USER-SMD, smoothed Mach dynamics, Georg Ganzenmuller (EMI), "userguide.pdf"_PDF/SMD_LAMMPS_userguide.pdf, USER/smd, -, -
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USER-SMTBQ, Second Moment Tight Binding - QEq potential, Salles & Maras & Politano & Tetot (4), "pair_style smtbq"_pair_smtbq.html, USER/smtbq, -, -
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USER-SPH, smoothed particle hydrodynamics, Georg Ganzenmuller (EMI), "userguide.pdf"_PDF/SPH_LAMMPS_userguide.pdf, USER/sph, "sph"_sph, -
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USER-TALLY, Pairwise tallied computes, Axel Kohlmeyer (Temple U), "compute <...>/tally"_compute_tally.html, USER/tally, -, -
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:tb(ea=c)
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@ -241,6 +242,9 @@ Jerome Henin (LISM, Marseille, France).
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Clermont-Ferrand) and co-authors Julien Devemy (CNRS) and Agilio Padua
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(U Blaise Pascal).
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(4) The SMTBQ package was created by Nicolas Salles, Emile Maras,
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Olivier Politano, and Robert Tetot (LAAS-CNRS, France).
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If the Library is not listed as lib/package, then it is a third-party
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library not included in the LAMMPS distribution. See the
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src/package/Makefile.lammps file for info on where to download the
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@ -805,6 +809,27 @@ Fraunhofer-Institute for High-Speed Dynamics, Ernst Mach Institute in
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Germany (georg.ganzenmueller at emi.fhg.de). Contact him directly if
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you have questions.
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:line
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USER-SMTBQ package :h4
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This package implements the Second Moment Tight Binding - QEq (SMTB-Q)
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potential for the description of ionocovalent bonds in oxides.
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There are example scripts for using this package in
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examples/USER/smtbq.
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See this doc page to get started:
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"pair_style smtbq"_pair_smtbq.html
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The persons who created the USER-SMTBQ package are Nicolas Salles,
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Emile Maras, Olivier Politano, Robert Tetot, who can be contacted at
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these email addreses: lammps@u-bourgogne.fr, nsalles@laas.fr. Contact
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them directly if you have any questions.
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:line
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USER-SPH package :h4
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This package implements smoothed particle hydrodynamics (SPH) in
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