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edca6eb4dbf98a7d8853bf04cbce2331bf25d7c2
lammps/doc/html/compute_angle_local.html
Barak Hirshberg edca6eb4db this is a lost cause
2025-01-13 14:55:48 +00:00

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<title>compute angle/local command &mdash; LAMMPS documentation</title>
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<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
<div class="lammps_release">git info: </div>
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<p class="caption" role="heading"><span class="caption-text">User Guide</span></p>
<ul>
<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>
<li class="toctree-l1"><a class="reference internal" href="Run_head.html">4. Run LAMMPS</a></li>
<li class="toctree-l1"><a class="reference internal" href="Commands.html">5. Commands</a></li>
<li class="toctree-l1"><a class="reference internal" href="Packages.html">6. Optional packages</a></li>
<li class="toctree-l1"><a class="reference internal" href="Speed.html">7. Accelerate performance</a></li>
<li class="toctree-l1"><a class="reference internal" href="Howto.html">8. Howto discussions</a></li>
<li class="toctree-l1"><a class="reference internal" href="Examples.html">9. Example scripts</a></li>
<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>
</ul>
<p class="caption" role="heading"><span class="caption-text">Programmer Guide</span></p>
<ul>
<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>
<li class="toctree-l1"><a class="reference internal" href="Developer.html">4. Information for Developers</a></li>
</ul>
<p class="caption" role="heading"><span class="caption-text">Command Reference</span></p>
<ul class="current">
<li class="toctree-l1"><a class="reference internal" href="commands_list.html">Commands</a></li>
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fix Styles</a></li>
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Compute Styles</a><ul class="current">
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_adf.html">compute adf command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute angle/local command</a><ul>
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
<li class="toctree-l3"><a class="reference internal" href="#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_angmom_chunk.html">compute angmom/chunk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_ave_sphere_atom.html">compute ave/sphere/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_born_matrix.html">compute born/matrix command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_spread_atom.html">compute chunk/spread/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html#compute-fragment-atom-command">compute fragment/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html#compute-aggregate-atom-command">compute aggregate/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_cnp_atom.html">compute cnp/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_composition_atom.html">compute composition/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_count_type.html">compute count/type command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_dipole.html">compute dipole command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_dipole.html#compute-dipole-tip4p-command">compute dipole/tip4p command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html#compute-dipole-tip4p-chunk-command">compute dipole/tip4p/chunk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_edpd_temp_atom.html">compute edpd/temp/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_efield_atom.html">compute efield/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_efield_wolf_atom.html">compute efield/wolf/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_entropy_atom.html">compute entropy/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_fabric.html">compute fabric command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_fep_ta.html">compute fep/ta command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_global_atom.html">compute global/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_shape.html">compute gyration/shape command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_shape_chunk.html">compute gyration/shape/chunk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_hma.html">compute hma command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_mliap.html">compute mliap command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_momentum.html">compute momentum command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_nbond_atom.html">compute nbond/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_pace.html">compute pace command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_pod_atom.html">compute pod/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_pod_atom.html#compute-podd-atom-command">compute podd/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_pod_atom.html#compute-pod-local-command">compute pod/local command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_pod_atom.html#compute-pod-global-command">compute pod/global command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_pressure_alchemy.html">compute pressure/alchemy command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_pressure_uef.html">compute pressure/uef command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_property_grid.html">compute property/grid command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_ptm_atom.html">compute ptm/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_rattlers_atom.html">compute rattlers/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_reaxff_atom.html">compute reaxff/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_reduce_chunk.html">compute reduce/chunk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_rheo_property_atom.html">compute rheo/property/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_rigid_local.html">compute rigid/local command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_slcsa_atom.html">compute slcsa/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_vertices.html">compute smd/triangle/vertices command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_effm.html">compute smd/ulsph/effm command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_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"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_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>
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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
<section id="compute-angle-local-command">
<span id="index-0"></span><h1>compute angle/local command<a class="headerlink" href="#compute-angle-local-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">angle</span><span class="o">/</span><span class="n">local</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">args</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>angle/local = style name of this compute command</p></li>
<li><p>one or more values may be appended</p></li>
<li><p>value = <em>theta</em> or <em>eng</em> or <em>v_name</em></p>
<pre class="literal-block"><em>theta</em> = tabulate angles
<em>eng</em> = tabulate angle energies
<em>v_name</em> = equal-style variable with name (see below)</pre>
</li>
<li><p>zero or more keyword/args pairs may be appended</p></li>
<li><p>keyword = <em>set</em></p>
<pre class="literal-block"><em>set</em> args = theta name
theta = only currently allowed arg
name = name of variable to set with theta</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">all</span><span class="w"> </span><span class="n">angle</span><span class="o">/</span><span class="n">local</span><span class="w"> </span><span class="n">theta</span>
<span class="k">compute </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">angle</span><span class="o">/</span><span class="n">local</span><span class="w"> </span><span class="n">eng</span><span class="w"> </span><span class="n">theta</span>
<span class="k">compute </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">angle</span><span class="o">/</span><span class="n">local</span><span class="w"> </span><span class="n">theta</span><span class="w"> </span><span class="n">v_cos</span><span class="w"> </span><span class="n">set</span><span class="w"> </span><span class="n">theta</span><span class="w"> </span><span class="n">t</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 properties of individual angle
interactions. The number of datums generated, aggregated across all
processors, equals the number of angles in the system, modified by the
group parameter as explained below.</p>
<p>The value <em>theta</em> is the angle for the three atoms in the interaction.</p>
<p>The value <em>eng</em> is the interaction energy for the angle.</p>
<p>The value <em>v_name</em> can be used together with the <em>set</em> keyword to
compute a user-specified function of the angle theta. The <em>name</em>
specified for the <em>v_name</em> value is the name of an <a class="reference internal" href="variable.html"><span class="doc">equal-style variable</span></a> which should evaluate a formula based on a
variable which will store the angle theta. This other variable must
be an <a class="reference internal" href="variable.html"><span class="doc">internal-style variable</span></a> defined in the input
script; its initial numeric value can be anything. It must be an
internal-style variable, because this command resets its value
directly. The <em>set</em> keyword is used to identify the name of this
other variable associated with theta.</p>
<p>Note that the value of theta for each angle which stored in the
internal variable is in radians, not degrees.</p>
<p>As an example, these commands can be added to the bench/in.rhodo
script to compute the cosine and cosine-squared of every angle in the
system and output the statistics in various ways:</p>
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">variable </span><span class="nv nv-Identifier">t</span><span class="w"> </span><span class="n">internal</span><span class="w"> </span><span class="m">0.0</span>
<span class="k">variable </span><span class="nv nv-Identifier">cos</span><span class="w"> </span><span class="n">equal</span><span class="w"> </span><span class="n">cos</span><span class="nv">(v_t)</span>
<span class="k">variable </span><span class="nv nv-Identifier">cossq</span><span class="w"> </span><span class="n">equal</span><span class="w"> </span><span class="n">cos</span><span class="nv">(v_t)</span><span class="o">*</span><span class="n">cos</span><span class="nv">(v_t)</span>
<span class="k">compute </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">property</span><span class="o">/</span><span class="n">local</span><span class="w"> </span><span class="n">aatom1</span><span class="w"> </span><span class="n">aatom2</span><span class="w"> </span><span class="n">aatom3</span><span class="w"> </span><span class="n">atype</span>
<span class="k">compute </span><span class="nv nv-Identifier">2</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">angle</span><span class="o">/</span><span class="n">local</span><span class="w"> </span><span class="n">eng</span><span class="w"> </span><span class="n">theta</span><span class="w"> </span><span class="n">v_cos</span><span class="w"> </span><span class="n">v_cossq</span><span class="w"> </span><span class="n">set</span><span class="w"> </span><span class="n">theta</span><span class="w"> </span><span class="n">t</span>
<span class="k">dump </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">local</span><span class="w"> </span><span class="m">100</span><span class="w"> </span><span class="n">tmp.dump</span><span class="w"> </span><span class="n">c_1[</span><span class="o">*</span><span class="n">]</span><span class="w"> </span><span class="n">c_2[</span><span class="o">*</span><span class="n">]</span>
<span class="k">compute </span><span class="nv nv-Identifier">3</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">reduce</span><span class="w"> </span><span class="n">ave</span><span class="w"> </span><span class="n">c_2[</span><span class="o">*</span><span class="n">]</span><span class="w"> </span><span class="n">inputs</span><span class="w"> </span><span class="n">local</span>
<span class="k">thermo_style</span><span class="w"> </span><span class="n">custom</span><span class="w"> </span><span class="n">step</span><span class="w"> </span><span class="n">temp</span><span class="w"> </span><span class="n">press</span><span class="w"> </span><span class="n">c_3[</span><span class="o">*</span><span class="n">]</span>
<span class="k">fix </span><span class="nv nv-Identifier">10</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">histo</span><span class="w"> </span><span class="m">10</span><span class="w"> </span><span class="m">10</span><span class="w"> </span><span class="m">100</span><span class="w"> </span><span class="o">-</span><span class="m">1</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="m">20</span><span class="w"> </span><span class="n">c_2[3]</span><span class="w"> </span><span class="n">mode</span><span class="w"> </span><span class="n">vector</span><span class="w"> </span><span class="n">file</span><span class="w"> </span><span class="n">tmp.histo</span>
</pre></div>
</div>
<p>The <a class="reference internal" href="dump.html"><span class="doc">dump local</span></a> command will output the potential energy
(<span class="math notranslate nohighlight">\(\phi\)</span>), the angle (<span class="math notranslate nohighlight">\(\theta\)</span>), <span class="math notranslate nohighlight">\(\cos(\theta\)</span>), and
<span class="math notranslate nohighlight">\(\cos^2(\theta)\)</span> for every angle <span class="math notranslate nohighlight">\(\theta\)</span> in the system.
The <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a> command will print the
average of those quantities via the <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a>
command with thermo output. And the <a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a>
command will histogram the <span class="math notranslate nohighlight">\(\cos(\theta)\)</span> values and write them to a
file.</p>
<hr class="docutils" />
<p>The local data stored by this command is generated by looping over all
the atoms owned on a processor and their angles. An angle will only
be included if all three atoms in the angle are in the specified compute
group. Any angles that have been broken (see the
<a class="reference internal" href="angle_style.html"><span class="doc">angle_style</span></a> command) by setting their angle type to
0 are not included. Angles that have been turned off (see the <a class="reference internal" href="fix_shake.html"><span class="doc">fix shake</span></a> or <a class="reference internal" href="delete_bonds.html"><span class="doc">delete_bonds</span></a> commands) by
setting their angle type negative are written into the file, but their
energy will be 0.0.</p>
<p>Note that as atoms migrate from processor to processor, there will be
no consistent ordering of the entries within the local vector or array
from one timestep to the next. The only consistency that is
guaranteed is that the ordering on a particular timestep will be the
same for local vectors or arrays generated by other compute commands.
For example, angle output from the <a class="reference internal" href="compute_property_local.html"><span class="doc">compute property/local</span></a> command can be combined
with data from this command and output by the <a class="reference internal" href="dump.html"><span class="doc">dump local</span></a>
command in a consistent way.</p>
<p>Here is an example of how to do this:</p>
<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">all</span><span class="w"> </span><span class="n">property</span><span class="o">/</span><span class="n">local</span><span class="w"> </span><span class="n">atype</span><span class="w"> </span><span class="n">aatom1</span><span class="w"> </span><span class="n">aatom2</span><span class="w"> </span><span class="n">aatom3</span>
<span class="k">compute </span><span class="nv nv-Identifier">2</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">angle</span><span class="o">/</span><span class="n">local</span><span class="w"> </span><span class="n">theta</span><span class="w"> </span><span class="n">eng</span>
<span class="k">dump </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">local</span><span class="w"> </span><span class="m">1000</span><span class="w"> </span><span class="n">tmp.dump</span><span class="w"> </span><span class="n">index</span><span class="w"> </span><span class="n">c_1[1]</span><span class="w"> </span><span class="n">c_1[2]</span><span class="w"> </span><span class="n">c_1[3]</span><span class="w"> </span><span class="n">c_1[4]</span><span class="w"> </span><span class="n">c_2[1]</span><span class="w"> </span><span class="n">c_2[2]</span>
</pre></div>
</div>
</section>
<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 local vector or local array depending on the
number of values. The length of the vector or number of rows in the
array is the number of angles. If a single value is specified, a
local vector is produced. If two or more values are specified, a
local array is produced where the number of columns = the number of
values. The vector or array can be accessed by any command that uses
local 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>The output for <em>theta</em> will be in degrees. The output for <em>eng</em> will
be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
</section>
<section id="restrictions">
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Link to this heading"></a></h2>
<blockquote>
<div><p>none</p>
</div></blockquote>
</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="dump.html"><span class="doc">dump local</span></a>, <a class="reference internal" href="compute_property_local.html"><span class="doc">compute property/local</span></a></p>
</section>
<section id="default">
<h2>Default<a class="headerlink" href="#default" title="Link to this heading"></a></h2>
<p>none</p>
</section>
</section>
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