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lammps/doc/html/Commands_compute.html
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2025-01-13 14:55:48 +00:00

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<title>5.7. Compute styles &mdash; LAMMPS documentation</title>
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<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
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<li class="toctree-l1"><a class="reference internal" href="Intro.html">1. Introduction</a></li>
<li class="toctree-l1"><a class="reference internal" href="Install.html">2. Install LAMMPS</a></li>
<li class="toctree-l1"><a class="reference internal" href="Build.html">3. Build LAMMPS</a></li>
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<li class="toctree-l2 current"><a class="current reference internal" href="#">5.7. Compute styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Tools.html">10. Auxiliary tools</a></li>
<li class="toctree-l1"><a class="reference internal" href="Errors.html">11. Errors</a></li>
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<p class="caption" role="heading"><span class="caption-text">Programmer Guide</span></p>
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<li class="toctree-l1"><a class="reference internal" href="Library.html">1. LAMMPS Library Interfaces</a></li>
<li class="toctree-l1"><a class="reference internal" href="Python_head.html">2. Use Python with LAMMPS</a></li>
<li class="toctree-l1"><a class="reference internal" href="Modify.html">3. Modifying &amp; extending LAMMPS</a></li>
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<p class="caption" role="heading"><span class="caption-text">Command Reference</span></p>
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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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<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>
<section id="compute-styles">
<h1><span class="section-number">5.7. </span>Compute styles<a class="headerlink" href="#compute-styles" title="Link to this heading"></a></h1>
<p>An alphabetic list of all LAMMPS <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> commands.
Some styles have accelerated versions. This is indicated by
additional letters in parenthesis: g = GPU, i = INTEL, k =
KOKKOS, o = OPENMP, t = OPT.</p>
<table class="docutils align-default">
<tbody>
<tr class="row-odd"><td><p><a class="reference internal" href="compute_ackland_atom.html"><span class="doc">ackland/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_adf.html"><span class="doc">adf</span></a></p></td>
<td><p><a class="reference internal" href="compute_cluster_atom.html"><span class="doc">aggregate/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_angle.html"><span class="doc">angle</span></a></p></td>
</tr>
<tr class="row-even"><td><p><a class="reference internal" href="compute_angle_local.html"><span class="doc">angle/local</span></a></p></td>
<td><p><a class="reference internal" href="compute_angmom_chunk.html"><span class="doc">angmom/chunk</span></a></p></td>
<td><p><a class="reference internal" href="compute_ave_sphere_atom.html"><span class="doc">ave/sphere/atom (k)</span></a></p></td>
<td><p><a class="reference internal" href="compute_basal_atom.html"><span class="doc">basal/atom</span></a></p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference internal" href="compute_body_local.html"><span class="doc">body/local</span></a></p></td>
<td><p><a class="reference internal" href="compute_bond.html"><span class="doc">bond</span></a></p></td>
<td><p><a class="reference internal" href="compute_bond_local.html"><span class="doc">bond/local</span></a></p></td>
<td><p><a class="reference internal" href="compute_born_matrix.html"><span class="doc">born/matrix</span></a></p></td>
</tr>
<tr class="row-even"><td><p><a class="reference internal" href="compute_centro_atom.html"><span class="doc">centro/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_stress_atom.html"><span class="doc">centroid/stress/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_chunk_atom.html"><span class="doc">chunk/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_chunk_spread_atom.html"><span class="doc">chunk/spread/atom</span></a></p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference internal" href="compute_cluster_atom.html"><span class="doc">cluster/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_cna_atom.html"><span class="doc">cna/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_cnp_atom.html"><span class="doc">cnp/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_com.html"><span class="doc">com</span></a></p></td>
</tr>
<tr class="row-even"><td><p><a class="reference internal" href="compute_com_chunk.html"><span class="doc">com/chunk</span></a></p></td>
<td><p><a class="reference internal" href="compute_contact_atom.html"><span class="doc">contact/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_coord_atom.html"><span class="doc">coord/atom (k)</span></a></p></td>
<td><p><a class="reference internal" href="compute_count_type.html"><span class="doc">count/type</span></a></p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference internal" href="compute_damage_atom.html"><span class="doc">damage/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_dihedral.html"><span class="doc">dihedral</span></a></p></td>
<td><p><a class="reference internal" href="compute_dihedral_local.html"><span class="doc">dihedral/local</span></a></p></td>
<td><p><a class="reference internal" href="compute_dilatation_atom.html"><span class="doc">dilatation/atom</span></a></p></td>
</tr>
<tr class="row-even"><td><p><a class="reference internal" href="compute_dipole.html"><span class="doc">dipole</span></a></p></td>
<td><p><a class="reference internal" href="compute_dipole_chunk.html"><span class="doc">dipole/chunk</span></a></p></td>
<td><p><a class="reference internal" href="compute_dipole.html"><span class="doc">dipole/tip4p</span></a></p></td>
<td><p><a class="reference internal" href="compute_dipole_chunk.html"><span class="doc">dipole/tip4p/chunk</span></a></p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference internal" href="compute_displace_atom.html"><span class="doc">displace/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_dpd.html"><span class="doc">dpd</span></a></p></td>
<td><p><a class="reference internal" href="compute_dpd_atom.html"><span class="doc">dpd/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_edpd_temp_atom.html"><span class="doc">edpd/temp/atom</span></a></p></td>
</tr>
<tr class="row-even"><td><p><a class="reference internal" href="compute_efield_atom.html"><span class="doc">efield/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_efield_wolf_atom.html"><span class="doc">efield/wolf/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_entropy_atom.html"><span class="doc">entropy/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_erotate_asphere.html"><span class="doc">erotate/asphere</span></a></p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference internal" href="compute_erotate_rigid.html"><span class="doc">erotate/rigid</span></a></p></td>
<td><p><a class="reference internal" href="compute_erotate_sphere.html"><span class="doc">erotate/sphere (k)</span></a></p></td>
<td><p><a class="reference internal" href="compute_erotate_sphere_atom.html"><span class="doc">erotate/sphere/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_event_displace.html"><span class="doc">event/displace</span></a></p></td>
</tr>
<tr class="row-even"><td><p><a class="reference internal" href="compute_fabric.html"><span class="doc">fabric</span></a></p></td>
<td><p><a class="reference internal" href="compute_fep.html"><span class="doc">fep</span></a></p></td>
<td><p><a class="reference internal" href="compute_fep_ta.html"><span class="doc">fep/ta</span></a></p></td>
<td><p><a class="reference internal" href="compute_tally.html"><span class="doc">force/tally</span></a></p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference internal" href="compute_cluster_atom.html"><span class="doc">fragment/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_global_atom.html"><span class="doc">global/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_group_group.html"><span class="doc">group/group</span></a></p></td>
<td><p><a class="reference internal" href="compute_gyration.html"><span class="doc">gyration</span></a></p></td>
</tr>
<tr class="row-even"><td><p><a class="reference internal" href="compute_gyration_chunk.html"><span class="doc">gyration/chunk</span></a></p></td>
<td><p><a class="reference internal" href="compute_gyration_shape.html"><span class="doc">gyration/shape</span></a></p></td>
<td><p><a class="reference internal" href="compute_gyration_shape_chunk.html"><span class="doc">gyration/shape/chunk</span></a></p></td>
<td><p><a class="reference internal" href="compute_heat_flux.html"><span class="doc">heat/flux</span></a></p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference internal" href="compute_tally.html"><span class="doc">heat/flux/tally</span></a></p></td>
<td><p><a class="reference internal" href="compute_tally.html"><span class="doc">heat/flux/virial/tally</span></a></p></td>
<td><p><a class="reference internal" href="compute_hexorder_atom.html"><span class="doc">hexorder/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_hma.html"><span class="doc">hma</span></a></p></td>
</tr>
<tr class="row-even"><td><p><a class="reference internal" href="compute_improper.html"><span class="doc">improper</span></a></p></td>
<td><p><a class="reference internal" href="compute_improper_local.html"><span class="doc">improper/local</span></a></p></td>
<td><p><a class="reference internal" href="compute_inertia_chunk.html"><span class="doc">inertia/chunk</span></a></p></td>
<td><p><a class="reference internal" href="compute_ke.html"><span class="doc">ke</span></a></p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference internal" href="compute_ke_atom.html"><span class="doc">ke/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_ke_atom_eff.html"><span class="doc">ke/atom/eff</span></a></p></td>
<td><p><a class="reference internal" href="compute_ke_eff.html"><span class="doc">ke/eff</span></a></p></td>
<td><p><a class="reference internal" href="compute_ke_rigid.html"><span class="doc">ke/rigid</span></a></p></td>
</tr>
<tr class="row-even"><td><p><a class="reference internal" href="compute_composition_atom.html"><span class="doc">composition/atom (k)</span></a></p></td>
<td><p><a class="reference internal" href="compute_mliap.html"><span class="doc">mliap</span></a></p></td>
<td><p><a class="reference internal" href="compute_momentum.html"><span class="doc">momentum</span></a></p></td>
<td><p><a class="reference internal" href="compute_msd.html"><span class="doc">msd</span></a></p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference internal" href="compute_msd_chunk.html"><span class="doc">msd/chunk</span></a></p></td>
<td><p><a class="reference internal" href="compute_msd_nongauss.html"><span class="doc">msd/nongauss</span></a></p></td>
<td><p><a class="reference internal" href="compute_nbond_atom.html"><span class="doc">nbond/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_omega_chunk.html"><span class="doc">omega/chunk</span></a></p></td>
</tr>
<tr class="row-even"><td><p><a class="reference internal" href="compute_orientorder_atom.html"><span class="doc">orientorder/atom (k)</span></a></p></td>
<td><p><a class="reference internal" href="compute_pace.html"><span class="doc">pace</span></a></p></td>
<td><p><a class="reference internal" href="compute_pair.html"><span class="doc">pair</span></a></p></td>
<td><p><a class="reference internal" href="compute_pair_local.html"><span class="doc">pair/local</span></a></p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference internal" href="compute_pe.html"><span class="doc">pe</span></a></p></td>
<td><p><a class="reference internal" href="compute_pe_atom.html"><span class="doc">pe/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_tally.html"><span class="doc">pe/mol/tally</span></a></p></td>
<td><p><a class="reference internal" href="compute_tally.html"><span class="doc">pe/tally</span></a></p></td>
</tr>
<tr class="row-even"><td><p><a class="reference internal" href="compute_plasticity_atom.html"><span class="doc">plasticity/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_pod_atom.html"><span class="doc">pod/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_pod_atom.html"><span class="doc">podd/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_pod_atom.html"><span class="doc">pod/local</span></a></p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference internal" href="compute_pod_atom.html"><span class="doc">pod/global</span></a></p></td>
<td><p><a class="reference internal" href="compute_pressure.html"><span class="doc">pressure</span></a></p></td>
<td><p><a class="reference internal" href="compute_pressure_alchemy.html"><span class="doc">pressure/alchemy</span></a></p></td>
<td><p><a class="reference internal" href="compute_pressure_uef.html"><span class="doc">pressure/uef</span></a></p></td>
</tr>
<tr class="row-even"><td><p><a class="reference internal" href="compute_property_atom.html"><span class="doc">property/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_property_chunk.html"><span class="doc">property/chunk</span></a></p></td>
<td><p><a class="reference internal" href="compute_property_grid.html"><span class="doc">property/grid</span></a></p></td>
<td><p><a class="reference internal" href="compute_property_local.html"><span class="doc">property/local</span></a></p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference internal" href="compute_ptm_atom.html"><span class="doc">ptm/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_rattlers_atom.html"><span class="doc">rattlers/atom</span></a></p></td>
<td><p><a class="reference internal" href="compute_rdf.html"><span class="doc">rdf</span></a></p></td>
<td><p><a class="reference internal" href="compute_reaxff_atom.html"><span class="doc">reaxff/atom (k)</span></a></p></td>
</tr>
<tr class="row-even"><td><p><a class="reference internal" href="compute_reduce.html"><span class="doc">reduce</span></a></p></td>
<td><p><a class="reference internal" href="compute_reduce_chunk.html"><span class="doc">reduce/chunk</span></a></p></td>
<td><p><a class="reference internal" href="compute_reduce.html"><span class="doc">reduce/region</span></a></p></td>
<td><p><a class="reference internal" href="compute_rheo_property_atom.html"><span class="doc">rheo/property/atom</span></a></p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference internal" href="compute_rigid_local.html"><span class="doc">rigid/local</span></a></p></td>
<td><p><a class="reference internal" href="compute_saed.html"><span class="doc">saed</span></a></p></td>
<td><p><a class="reference internal" href="compute_slcsa_atom.html"><span class="doc">slcsa/atom</span></a></p></td>
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