560 lines
48 KiB
HTML
560 lines
48 KiB
HTML
<!DOCTYPE html>
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<title>compute temp/chunk command — LAMMPS documentation</title>
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<link rel="index" title="Index" href="genindex.html" />
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<link rel="next" title="compute temp/com command" href="compute_temp_com.html" />
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<link rel="prev" title="compute temp/body command" href="compute_temp_body.html" />
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<a href="Manual.html">
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<img src="_static/lammps-logo.png" class="logo" alt="Logo"/>
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</a>
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<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
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</div><div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="Navigation menu">
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<p class="caption" role="heading"><span class="caption-text">User Guide</span></p>
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<ul>
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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"><a class="reference internal" href="Commands.html">5. Commands</a></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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<ul class="current">
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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 current"><a class="reference internal" href="computes.html">Compute Styles</a><ul class="current">
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<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_adf.html">compute adf command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_ave_sphere_atom.html">compute ave/sphere/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_born_matrix.html">compute born/matrix command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_chunk_spread_atom.html">compute chunk/spread/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html#compute-fragment-atom-command">compute fragment/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html#compute-aggregate-atom-command">compute aggregate/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_composition_atom.html">compute composition/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_count_type.html">compute count/type command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_dipole.html">compute dipole command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_dipole.html#compute-dipole-tip4p-command">compute dipole/tip4p command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html#compute-dipole-tip4p-chunk-command">compute dipole/tip4p/chunk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_edpd_temp_atom.html">compute edpd/temp/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_efield_atom.html">compute efield/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_efield_wolf_atom.html">compute efield/wolf/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_entropy_atom.html">compute entropy/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_fabric.html">compute fabric command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_fep_ta.html">compute fep/ta command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_global_atom.html">compute global/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_gyration_shape.html">compute gyration/shape command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_gyration_shape_chunk.html">compute gyration/shape/chunk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_hma.html">compute hma command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_mliap.html">compute mliap command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_momentum.html">compute momentum command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_nbond_atom.html">compute nbond/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_pace.html">compute pace command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_pod_atom.html">compute pod/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_pod_atom.html#compute-podd-atom-command">compute podd/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_pod_atom.html#compute-pod-local-command">compute pod/local command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_pod_atom.html#compute-pod-global-command">compute pod/global command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_pressure_alchemy.html">compute pressure/alchemy command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_pressure_uef.html">compute pressure/uef command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_property_grid.html">compute property/grid command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_ptm_atom.html">compute ptm/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_rattlers_atom.html">compute rattlers/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_reaxff_atom.html">compute reaxff/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_reduce_chunk.html">compute reduce/chunk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_rheo_property_atom.html">compute rheo/property/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_slcsa_atom.html">compute slcsa/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_vertices.html">compute smd/triangle/vertices command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_effm.html">compute smd/ulsph/effm command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
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||
<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_sna_atom.html#compute-snap-command">compute snap command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-sna-grid-command">compute sna/grid command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-sna-grid-local-command">compute sna/grid/local command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="compute_sph_e_atom.html">compute sph/e/atom command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="compute_sph_rho_atom.html">compute sph/rho/atom command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="compute_sph_t_atom.html">compute sph/t/atom command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="compute_spin.html">compute spin 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_stress_atom.html#compute-centroid-stress-atom-command">compute centroid/stress/atom command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_cartesian.html">compute stress/cartesian command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_curvilinear.html">compute stress/cylinder command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_curvilinear.html#compute-stress-spherical-command">compute stress/spherical command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_mop.html">compute stress/mop command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="compute_stress_mop.html#compute-stress-mop-profile-command">compute stress/mop/profile 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-heat-flux-virial-tally-command">compute heat/flux/virial/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_tdpd_cc_atom.html">compute tdpd/cc/atom 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_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 current"><a class="current reference internal" href="#">compute temp/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="#output-info">Output info</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_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_temp_uef.html">compute temp/uef 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_viscosity_cos.html">compute viscosity/cos 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">Bond Styles</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>
|
||
<li class="toctree-l1"><a class="reference internal" href="dumps.html">Dump Styles</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="fix_modify_atc_commands.html">fix_modify AtC commands</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="Bibliography.html">Bibliography</a></li>
|
||
</ul>
|
||
|
||
</div>
|
||
</div>
|
||
</nav>
|
||
|
||
<section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
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<i data-toggle="wy-nav-top" class="fa fa-bars"></i>
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<a href="Manual.html">LAMMPS</a>
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</nav>
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<div class="wy-nav-content">
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<div class="rst-content style-external-links">
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<div role="navigation" aria-label="Page navigation">
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<ul class="wy-breadcrumbs">
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<li><a href="Manual.html" class="icon icon-home" aria-label="Home"></a></li>
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<li class="breadcrumb-item"><a href="computes.html">Compute Styles</a></li>
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<li class="breadcrumb-item active">compute temp/chunk command</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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</ul><div class="rst-breadcrumbs-buttons" role="navigation" aria-label="Sequential page navigation">
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<a href="compute_temp_body.html" class="btn btn-neutral float-left" title="compute temp/body command" accesskey="p"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
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<a href="compute_temp_com.html" class="btn btn-neutral float-right" title="compute temp/com command" accesskey="n">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
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<hr/>
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</div>
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<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
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<div itemprop="articleBody">
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||
|
||
<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
|
||
<section id="compute-temp-chunk-command">
|
||
<span id="index-0"></span><h1>compute temp/chunk command<a class="headerlink" href="#compute-temp-chunk-command" title="Link to this heading"></a></h1>
|
||
<section id="syntax">
|
||
<h2>Syntax<a class="headerlink" href="#syntax" title="Link to this heading"></a></h2>
|
||
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">compute </span><span class="nv nv-Identifier">ID</span><span class="w"> </span><span class="nv nv-Identifier">group-ID</span><span class="w"> </span><span class="n">temp</span><span class="o">/</span><span class="n">chunk</span><span class="w"> </span><span class="n">chunkID</span><span class="w"> </span><span class="n">value1</span><span class="w"> </span><span class="n">value2</span><span class="w"> </span><span class="n">...</span><span class="w"> </span><span class="n">keyword</span><span class="w"> </span><span class="n">value</span><span class="w"> </span><span class="n">...</span>
|
||
</pre></div>
|
||
</div>
|
||
<ul>
|
||
<li><p>ID, group-ID are documented in <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</p></li>
|
||
<li><p>temp/chunk = style name of this compute command</p></li>
|
||
<li><p>chunkID = ID of <a class="reference internal" href="compute_chunk_atom.html"><span class="doc">compute chunk/atom</span></a> command</p></li>
|
||
<li><p>zero or more values can be listed as value1,value2,etc.</p></li>
|
||
<li><p>value = <em>temp</em> or <em>kecom</em> or <em>internal</em></p>
|
||
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>temp = temperature of each chunk
|
||
kecom = kinetic energy of each chunk based on velocity of center of mass
|
||
internal = internal kinetic energy of each chunk
|
||
</pre></div>
|
||
</div>
|
||
</li>
|
||
<li><p>zero or more keyword/value pairs may be appended</p></li>
|
||
<li><p>keyword = <em>com</em> or <em>bias</em> or <em>adof</em> or <em>cdof</em></p>
|
||
<pre class="literal-block"><em>com</em> value = <em>yes</em> or <em>no</em>
|
||
yes = subtract center-of-mass velocity from each chunk before calculating temperature
|
||
no = do not subtract center-of-mass velocity
|
||
<em>bias</em> value = bias-ID
|
||
bias-ID = ID of a temperature compute that removes a velocity bias
|
||
<em>adof</em> value = dof_per_atom
|
||
dof_per_atom = define this many degrees-of-freedom per atom
|
||
<em>cdof</em> value = dof_per_chunk
|
||
dof_per_chunk = define this many degrees-of-freedom per chunk</pre>
|
||
</li>
|
||
</ul>
|
||
</section>
|
||
<section id="examples">
|
||
<h2>Examples<a class="headerlink" href="#examples" title="Link to this heading"></a></h2>
|
||
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">compute </span><span class="nv nv-Identifier">1</span><span class="w"> </span><span class="nv nv-Identifier">fluid</span><span class="w"> </span><span class="n">temp</span><span class="o">/</span><span class="n">chunk</span><span class="w"> </span><span class="n">molchunk</span>
|
||
<span class="k">compute </span><span class="nv nv-Identifier">1</span><span class="w"> </span><span class="nv nv-Identifier">fluid</span><span class="w"> </span><span class="n">temp</span><span class="o">/</span><span class="n">chunk</span><span class="w"> </span><span class="n">molchunk</span><span class="w"> </span><span class="n">temp</span><span class="w"> </span><span class="n">internal</span>
|
||
<span class="k">compute </span><span class="nv nv-Identifier">1</span><span class="w"> </span><span class="nv nv-Identifier">fluid</span><span class="w"> </span><span class="n">temp</span><span class="o">/</span><span class="n">chunk</span><span class="w"> </span><span class="n">molchunk</span><span class="w"> </span><span class="n">bias</span><span class="w"> </span><span class="n">tpartial</span><span class="w"> </span><span class="n">adof</span><span class="w"> </span><span class="m">2.0</span>
|
||
</pre></div>
|
||
</div>
|
||
</section>
|
||
<section id="description">
|
||
<h2>Description<a class="headerlink" href="#description" title="Link to this heading"></a></h2>
|
||
<p>Define a computation that calculates the temperature of a group of
|
||
atoms that are also in chunks, after optionally subtracting out the
|
||
center-of-mass velocity of each chunk. By specifying optional values,
|
||
it can also calculate the per-chunk temperature or energies of the
|
||
multiple chunks of atoms.</p>
|
||
<p>In LAMMPS, chunks are collections of atoms defined by a
|
||
<a class="reference internal" href="compute_chunk_atom.html"><span class="doc">compute chunk/atom</span></a> command, which assigns each atom
|
||
to a single chunk (or no chunk). The ID for this command is specified
|
||
as chunkID. For example, a single chunk could be the atoms in a
|
||
molecule or atoms in a spatial bin. See the
|
||
<a class="reference internal" href="compute_chunk_atom.html"><span class="doc">compute chunk/atom</span></a> and
|
||
<a class="reference internal" href="Howto_chunk.html"><span class="doc">Howto chunk</span></a>
|
||
doc pages for details of how chunks can be defined and examples of how
|
||
they can be used to measure properties of a system.</p>
|
||
<p>The temperature is calculated by the formula</p>
|
||
<div class="math notranslate nohighlight">
|
||
\[\text{KE} = \frac{\text{DOF}}{2} k_B T,\]</div>
|
||
<p>where KE is the total kinetic energy of all atoms assigned to chunks
|
||
(sum of <span class="math notranslate nohighlight">\(\frac12 m v^2\)</span>), DOF is the the total number of degrees of
|
||
freedom for those atoms, <span class="math notranslate nohighlight">\(k_B\)</span> is Boltzmann constant, and <span class="math notranslate nohighlight">\(T\)</span> is the
|
||
absolute temperature.</p>
|
||
<p>The DOF is calculated as <span class="math notranslate nohighlight">\(N\times\)</span><em>adof</em>
|
||
+ <span class="math notranslate nohighlight">\(N_\text{chunk}\times\)</span><em>cdof</em>,
|
||
where <span class="math notranslate nohighlight">\(N\)</span> is the number of atoms contributing to the kinetic energy,
|
||
<em>adof</em> is the number of degrees of freedom per atom, and
|
||
<em>cdof</em> is the number of degrees of freedom per chunk.
|
||
By default, <em>adof</em> = 2 or 3 = dimensionality of system, as set via the
|
||
<a class="reference internal" href="dimension.html"><span class="doc">dimension</span></a> command, and <em>cdof</em> = 0.0.
|
||
This gives the usual formula for temperature.</p>
|
||
<p>A symmetric tensor, stored as a six-element vector, is also calculated
|
||
by this compute. The formula for the components of the tensor is the
|
||
same as the above expression for <span class="math notranslate nohighlight">\(E_\mathrm{kin}\)</span>, except that
|
||
the 1/2 factor is NOT included and the <span class="math notranslate nohighlight">\(v_i^2\)</span> is replaced by
|
||
<span class="math notranslate nohighlight">\(v_{i,x} v_{i,y}\)</span> for the <span class="math notranslate nohighlight">\(xy\)</span> component, and so on. Note
|
||
that because it lacks the 1/2 factor, these tensor components are
|
||
twice those of the traditional kinetic energy tensor. The six
|
||
components of the vector are ordered <span class="math notranslate nohighlight">\(xx\)</span>, <span class="math notranslate nohighlight">\(yy\)</span>,
|
||
<span class="math notranslate nohighlight">\(zz\)</span>, <span class="math notranslate nohighlight">\(xy\)</span>, <span class="math notranslate nohighlight">\(xz\)</span>, <span class="math notranslate nohighlight">\(yz\)</span>.</p>
|
||
<p>Note that the number of atoms contributing to the temperature is
|
||
calculated each time the temperature is evaluated since it is assumed
|
||
the atoms may be dynamically assigned to chunks. Thus there is no
|
||
need to use the <em>dynamic</em> option of the
|
||
<a class="reference internal" href="compute_modify.html"><span class="doc">compute_modify</span></a> command for this compute style.</p>
|
||
<p>If any optional values are specified, then per-chunk quantities are
|
||
also calculated and stored in a global array, as described below.</p>
|
||
<p>The <em>temp</em> value calculates the temperature for each chunk by the
|
||
formula</p>
|
||
<div class="math notranslate nohighlight">
|
||
\[\text{KE} = \frac{\text{DOF}}{2} k_B T,\]</div>
|
||
<p>where KE is the total kinetic energy of the chunk of atoms (sum of
|
||
<span class="math notranslate nohighlight">\(\frac12 m v^2\)</span>), DOF is the total number of degrees of freedom for all
|
||
atoms in the chunk, <span class="math notranslate nohighlight">\(k_B\)</span> is the Boltzmann constant, and <span class="math notranslate nohighlight">\(T\)</span> is the
|
||
absolute temperature.</p>
|
||
<p>The number of degrees of freedom (DOF) in this case is calculated as
|
||
<span class="math notranslate nohighlight">\(N\times\)</span><em>adof</em> + <em>cdof</em>, where <span class="math notranslate nohighlight">\(N\)</span> is the number
|
||
of atoms in the chunk, <em>adof</em> is the number of degrees of freedom
|
||
per atom, and <em>cdof</em> is the number of degrees of freedom per
|
||
chunk. By default, <em>cdof</em> = 2 or 3 = dimensionality of system, as set
|
||
via the <a class="reference internal" href="dimension.html"><span class="doc">dimension</span></a> command, and <em>cdof</em> = 0.0.
|
||
This gives the usual formula for temperature.</p>
|
||
<p>The <em>kecom</em> value calculates the kinetic energy of each chunk as if
|
||
all its atoms were moving with the velocity of the center-of-mass of
|
||
the chunk.</p>
|
||
<p>The <em>internal</em> value calculates the internal kinetic energy of each
|
||
chunk. The interal KE is summed over the atoms in the chunk using an
|
||
internal “thermal” velocity for each atom, which is its velocity minus
|
||
the center-of-mass velocity of the chunk.</p>
|
||
<hr class="docutils" />
|
||
<p>Note that currently the global and per-chunk temperatures calculated
|
||
by this compute only include translational degrees of freedom for each
|
||
atom. No rotational degrees of freedom are included for finite-size
|
||
particles. Also no degrees of freedom are subtracted for any velocity
|
||
bias or constraints that are applied, such as
|
||
<a class="reference internal" href="compute_temp_partial.html"><span class="doc">compute temp/partial</span></a>, or
|
||
<a class="reference internal" href="fix_shake.html"><span class="doc">fix shake</span></a> or <a class="reference internal" href="fix_rigid.html"><span class="doc">fix rigid</span></a>.
|
||
This is because those degrees of
|
||
freedom (e.g., a constrained bond) could apply to sets of atoms that
|
||
are both included and excluded from a specific chunk, and hence the
|
||
concept is somewhat ill-defined. In some cases, you can use the
|
||
<em>adof</em> and <em>cdof</em> keywords to adjust the calculated degrees of freedom
|
||
appropriately, as explained below.</p>
|
||
<p>Note that the per-chunk temperature calculated by this compute and the
|
||
<a class="reference internal" href="fix_ave_chunk.html"><span class="doc">fix ave/chunk temp</span></a> command can be different.
|
||
This compute calculates the temperature for each chunk for a single
|
||
snapshot. Fix ave/chunk can do that but can also time average those
|
||
values over many snapshots, or it can compute a temperature as if the
|
||
atoms in the chunk on different timesteps were collected together as
|
||
one set of atoms to calculate their temperature. This compute allows
|
||
the center-of-mass velocity of each chunk to be subtracted before
|
||
calculating the temperature; fix ave/chunk does not.</p>
|
||
<div class="admonition note">
|
||
<p class="admonition-title">Note</p>
|
||
<p>Only atoms in the specified group contribute to the calculations performed
|
||
by this compute. The <a class="reference internal" href="compute_chunk_atom.html"><span class="doc">compute chunk/atom</span></a>
|
||
command defines its own group; atoms will have a chunk ID = 0 if they are
|
||
not in that group, signifying they are not assigned to a chunk, and will
|
||
thus also not contribute to this calculation. You can specify the “all”
|
||
group for this command if you simply want to include atoms with non-zero
|
||
chunk IDs.</p>
|
||
</div>
|
||
<p>The simplest way to output the per-chunk results of the compute
|
||
temp/chunk calculation to a file is to use the
|
||
<a class="reference internal" href="fix_ave_time.html"><span class="doc">fix ave/time</span></a> command, for example:</p>
|
||
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">compute </span><span class="nv nv-Identifier">cc1</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">chunk</span><span class="o">/</span><span class="n">atom</span><span class="w"> </span><span class="n">molecule</span>
|
||
<span class="k">compute </span><span class="nv nv-Identifier">myChunk</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">temp</span><span class="o">/</span><span class="n">chunk</span><span class="w"> </span><span class="n">cc1</span><span class="w"> </span><span class="n">temp</span>
|
||
<span class="k">fix </span><span class="nv nv-Identifier">1</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">ave</span><span class="o">/</span><span class="n">time</span><span class="w"> </span><span class="m">100</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="m">100</span><span class="w"> </span><span class="n">c_myChunk[1]</span><span class="w"> </span><span class="n">file</span><span class="w"> </span><span class="n">tmp.out</span><span class="w"> </span><span class="n">mode</span><span class="w"> </span><span class="n">vector</span>
|
||
</pre></div>
|
||
</div>
|
||
<hr class="docutils" />
|
||
<p>The keyword/value option pairs are used in the following ways.</p>
|
||
<p>The <em>com</em> keyword can be used with a value of <em>yes</em> to subtract the
|
||
velocity of the center-of-mass for each chunk from the velocity of the
|
||
atoms in that chunk, before calculating either the global or per-chunk
|
||
temperature. This can be useful if the atoms are streaming or
|
||
otherwise moving collectively, and you wish to calculate only the
|
||
thermal temperature.</p>
|
||
<p>For the <em>bias</em> keyword, <em>bias-ID</em> refers to the ID of a temperature
|
||
compute that removes a “bias” velocity from each atom. This also
|
||
allows calculation of the global or per-chunk temperature using only
|
||
the thermal temperature of atoms in each chunk after the translational
|
||
kinetic energy components have been altered in a prescribed way
|
||
(e.g., to remove a velocity profile). It also applies to the calculation
|
||
of the other per-chunk values, such as <em>kecom</em> or <em>internal</em>, which
|
||
involve the center-of-mass velocity of each chunk, which is calculated
|
||
after the velocity bias is removed from each atom. Note that the
|
||
temperature compute will apply its bias globally to the entire system,
|
||
not on a per-chunk basis.</p>
|
||
<p>The <em>adof</em> and <em>cdof</em> keywords define the values used in the degree of
|
||
freedom (DOF) formulas used for the global or per-chunk temperature,
|
||
as described above. They can be used to calculate a more appropriate
|
||
temperature for some kinds of chunks. Here are three examples:</p>
|
||
<p>If spatially binned chunks contain some number of water molecules and
|
||
<a class="reference internal" href="fix_shake.html"><span class="doc">fix shake</span></a> is used to make each molecule rigid, then
|
||
you could calculate a temperature with six degrees of freedom (DOF) (three
|
||
translational, three rotational) per molecule by setting <em>adof</em> to 2.0.</p>
|
||
<p>If <a class="reference internal" href="compute_temp_partial.html"><span class="doc">compute temp/partial</span></a> is used with the
|
||
<em>bias</em> keyword to only allow the x component of velocity to contribute
|
||
to the temperature, then <em>adof</em> = 1.0 would be appropriate.</p>
|
||
<p>If each chunk consists of a large molecule, with some number of its
|
||
bonds constrained by <a class="reference internal" href="fix_shake.html"><span class="doc">fix shake</span></a> or the entire molecule
|
||
by <a class="reference internal" href="fix_rigid.html"><span class="doc">fix rigid/small</span></a>, <em>adof</em> = 0.0 and <em>cdof</em> could be
|
||
set to the remaining degrees of freedom for the entire molecule
|
||
(entire chunk in this case; i.e., 6 for 3d, or 3 for 2d, for a rigid
|
||
molecule).</p>
|
||
</section>
|
||
<hr class="docutils" />
|
||
<section id="output-info">
|
||
<h2>Output info<a class="headerlink" href="#output-info" title="Link to this heading"></a></h2>
|
||
<p>This compute calculates a global scalar (the temperature) and a global
|
||
vector of length 6 (symmetric tensor), which can be accessed by
|
||
indices 1–6. These values can be used by any command that uses
|
||
global scalar or vector values from a compute as input. See the
|
||
<a class="reference internal" href="Howto_output.html"><span class="doc">Howto output</span></a> page for an overview of LAMMPS
|
||
output options.</p>
|
||
<p>This compute also optionally calculates a global array, if one or more
|
||
of the optional values are specified. The number of rows in the array
|
||
is the number of chunks <em>Nchunk</em> as calculated by the specified
|
||
<a class="reference internal" href="compute_chunk_atom.html"><span class="doc">compute chunk/atom</span></a> command. The number of
|
||
columns is the number of specified values (1 or more). These values
|
||
can be accessed by any command that uses global array values from a
|
||
compute as input. Again, see the <a class="reference internal" href="Howto_output.html"><span class="doc">Howto output</span></a> doc
|
||
page for an overview of LAMMPS output options.</p>
|
||
<p>The scalar value calculated by this compute is “intensive”. The
|
||
vector values are “extensive”. The array values are “intensive”.</p>
|
||
<p>The scalar value is in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The vector
|
||
values are in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The array values will be
|
||
in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a> for the <em>temp</em> value, and in
|
||
energy <a class="reference internal" href="units.html"><span class="doc">units</span></a> for the <em>kecom</em> and <em>internal</em> values.</p>
|
||
</section>
|
||
<section id="restrictions">
|
||
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Link to this heading"></a></h2>
|
||
<p>The <em>com</em> and <em>bias</em> keywords cannot be used together.</p>
|
||
</section>
|
||
<section id="related-commands">
|
||
<h2>Related commands<a class="headerlink" href="#related-commands" title="Link to this heading"></a></h2>
|
||
<p><a class="reference internal" href="compute_temp.html"><span class="doc">compute temp</span></a>, <a class="reference internal" href="fix_ave_chunk.html"><span class="doc">fix ave/chunk temp</span></a></p>
|
||
</section>
|
||
<section id="default">
|
||
<h2>Default<a class="headerlink" href="#default" title="Link to this heading"></a></h2>
|
||
<p>The option defaults are com no, no bias, adof = dimensionality of the
|
||
system (2 or 3), and cdof = 0.0.</p>
|
||
</section>
|
||
</section>
|
||
|
||
|
||
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