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

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<title>compute global/atom 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"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></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 current"><a class="current reference internal" href="#">compute global/atom 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_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-global-atom-command">
<span id="index-0"></span><h1>compute global/atom command<a class="headerlink" href="#compute-global-atom-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">style</span><span class="w"> </span><span class="n">index</span><span class="w"> </span><span class="n">input1</span><span class="w"> </span><span class="n">input2</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>global/atom = style name of this compute command</p></li>
<li><p>index = c_ID, c_ID[N], f_ID, f_ID[N], v_name</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>c_ID = per-atom vector calculated by a compute with ID
c_ID[I] = Ith column of per-atom array calculated by a compute with ID
f_ID = per-atom vector calculated by a fix with ID
f_ID[I] = Ith column of per-atom array calculated by a fix with ID
v_name = per-atom vector calculated by an atom-style variable with name
</pre></div>
</div>
</li>
<li><p>one or more inputs can be listed</p></li>
<li><p>input = c_ID, c_ID[N], f_ID, f_ID[N], v_name</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>c_ID = global vector calculated by a compute with ID
c_ID[I] = Ith column of global array calculated by a compute with ID, I can include wildcard (see below)
f_ID = global vector calculated by a fix with ID
f_ID[I] = Ith column of global array calculated by a fix with ID, I can include wildcard (see below)
v_name = global vector calculated by a vector-style variable with name
</pre></div>
</div>
</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">global</span><span class="o">/</span><span class="n">atom</span><span class="w"> </span><span class="n">c_chunk</span><span class="w"> </span><span class="n">c_com[1]</span><span class="w"> </span><span class="n">c_com[2]</span><span class="w"> </span><span class="n">c_com[3]</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">global</span><span class="o">/</span><span class="n">atom</span><span class="w"> </span><span class="n">c_chunk</span><span class="w"> </span><span class="n">c_com[</span><span class="o">*</span><span class="n">]</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 calculation that assigns global values to each atom from
vectors or arrays of global values. The specified <em>index</em> parameter
is used to determine which global value is assigned to each atom.</p>
<p>The <em>index</em> parameter must reference a per-atom vector or array from a
<a class="reference internal" href="compute.html"><span class="doc">compute</span></a> or <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> or the evaluation of an
atom-style <a class="reference internal" href="variable.html"><span class="doc">variable</span></a>. Each <em>input</em> value must
reference a global vector or array from a <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> or
<a class="reference internal" href="fix.html"><span class="doc">fix</span></a> or the evaluation of an vector-style
<a class="reference internal" href="variable.html"><span class="doc">variable</span></a>. Details are given below.</p>
<p>The <em>index</em> value for an atom is used as an index <span class="math notranslate nohighlight">\(I\)</span> (from 1 to
<span class="math notranslate nohighlight">\(N\)</span>, where <span class="math notranslate nohighlight">\(N\)</span> is the number of atoms) into the vector
associated with each of the input values. The <span class="math notranslate nohighlight">\(I\)</span>th value
from the input vector becomes one output value for that atom. If the
atom is not in the specified group, or the index <span class="math notranslate nohighlight">\(I &lt; 1\)</span> or
<span class="math notranslate nohighlight">\(I &gt; M\)</span>, where <span class="math notranslate nohighlight">\(M\)</span> is the actual length of the input vector,
then an output value of 0.0 is assigned to the atom.</p>
<p>An example of how this command is useful, is in the context of
“chunks” which are static or dynamic subsets of atoms. The <a class="reference internal" href="compute_chunk_atom.html"><span class="doc">compute chunk/atom</span></a> command assigns unique chunk IDs
to each atom. Its output can be used as the <em>index</em> parameter for
this command. Various other computes with “chunk” in their style
name, such as <a class="reference internal" href="compute_com_chunk.html"><span class="doc">compute com/chunk</span></a> or
<a class="reference internal" href="compute_msd_chunk.html"><span class="doc">compute msd/chunk</span></a>, calculate properties for each
chunk. The output of these commands are global vectors or arrays,
with one or more values per chunk, and can be used as input values for
this command. This command will then assign the global chunk value to
each atom in the chunk, producing a per-atom vector or per-atom array
as output. The per-atom values can then be output to a dump file or
used by any command that uses per-atom values from a compute as input,
as discussed on the <a class="reference internal" href="Howto_output.html"><span class="doc">Howto output</span></a> doc page.</p>
<p>As a concrete example, these commands will calculate the displacement
of each atom from the center-of-mass of the molecule it is in, and
dump those values to a dump file. In this case, each molecule is a
chunk.</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">com</span><span class="o">/</span><span class="n">chunk</span><span class="w"> </span><span class="n">cc1</span>
<span class="k">compute </span><span class="nv nv-Identifier">prop</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">atom</span><span class="w"> </span><span class="n">xu</span><span class="w"> </span><span class="n">yu</span><span class="w"> </span><span class="n">zu</span>
<span class="k">compute </span><span class="nv nv-Identifier">glob</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">global</span><span class="o">/</span><span class="n">atom</span><span class="w"> </span><span class="n">c_cc1</span><span class="w"> </span><span class="n">c_myChunk[</span><span class="o">*</span><span class="n">]</span>
<span class="k">variable </span><span class="nv nv-Identifier">dx</span><span class="w"> </span><span class="n">atom</span><span class="w"> </span><span class="n">c_prop[1]</span><span class="o">-</span><span class="n">c_glob[1]</span>
<span class="k">variable </span><span class="nv nv-Identifier">dy</span><span class="w"> </span><span class="n">atom</span><span class="w"> </span><span class="n">c_prop[2]</span><span class="o">-</span><span class="n">c_glob[2]</span>
<span class="k">variable </span><span class="nv nv-Identifier">dz</span><span class="w"> </span><span class="n">atom</span><span class="w"> </span><span class="n">c_prop[3]</span><span class="o">-</span><span class="n">c_glob[3]</span>
<span class="k">variable </span><span class="nv nv-Identifier">dist</span><span class="w"> </span><span class="n">atom</span><span class="w"> </span><span class="n">sqrt</span><span class="nv">(v_dx*v_dx+v_dy*v_dy+v_dz*v_dz)</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">custom</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">id</span><span class="w"> </span><span class="n">xu</span><span class="w"> </span><span class="n">yu</span><span class="w"> </span><span class="n">zu</span><span class="w"> </span><span class="n">c_glob[1]</span><span class="w"> </span><span class="n">c_glob[2]</span><span class="w"> </span><span class="n">c_glob[3]</span><span class="w"> </span><span class="o">&amp;</span>
<span class="w"> </span><span class="n">v_dx</span><span class="w"> </span><span class="n">v_dy</span><span class="w"> </span><span class="n">v_dz</span><span class="w"> </span><span class="n">v_dist</span>
<span class="k">dump_modify </span><span class="nv nv-Identifier">1</span><span class="w"> </span><span class="n">sort</span><span class="w"> </span><span class="n">id</span>
</pre></div>
</div>
<p>You can add these commands to the bench/in.chain script to see how
they work.</p>
<hr class="docutils" />
<p>Note that for input values from a compute or fix, the bracketed index
I can be specified using a wildcard asterisk with the index to
effectively specify multiple values. This takes the form “*” or “*n”
or “m*” or “m*n”. If <span class="math notranslate nohighlight">\(N\)</span> is the size of the vector
(for <em>mode</em> = scalar)
or the number of columns in the array (for <em>mode</em> = vector), then an
asterisk with no numeric values means all indices from 1 to <span class="math notranslate nohighlight">\(N\)</span>.
A leading asterisk means all indices from 1 to n (inclusive). A
trailing asterisk means all indices from m to <span class="math notranslate nohighlight">\(N\)</span> (inclusive).
A middle asterisk means all indices from m to n (inclusive).</p>
<p>Using a wildcard is the same as if the individual columns of the array
had been listed one by one. For example, the following two compute global/atom
commands are equivalent, since the <a class="reference internal" href="compute_com_chunk.html"><span class="doc">compute com/chunk</span></a>
command creates a global array with three columns:</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">com</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">com</span><span class="o">/</span><span class="n">chunk</span><span class="w"> </span><span class="n">cc1</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">global</span><span class="o">/</span><span class="n">atom</span><span class="w"> </span><span class="n">c_cc1</span><span class="w"> </span><span class="n">c_com[1]</span><span class="w"> </span><span class="n">c_com[2]</span><span class="w"> </span><span class="n">c_com[3]</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">global</span><span class="o">/</span><span class="n">atom</span><span class="w"> </span><span class="n">c_cc1</span><span class="w"> </span><span class="n">c_com[</span><span class="o">*</span><span class="n">]</span>
</pre></div>
</div>
<hr class="docutils" />
<p>This section explains the <em>index</em> parameter. Note that it must
reference per-atom values, as contrasted with the <em>input</em> values, which
must reference global values.</p>
<p>Note that all of these options generate floating point values. When
they are used as an index into the specified input vectors, they
simple rounded down to convert the value to integer indices. The
final values should range from 1 to <span class="math notranslate nohighlight">\(N\)</span> (inclusive), since they are used
to access values from <span class="math notranslate nohighlight">\(N\)</span>-length vectors.</p>
<p>If <em>index</em> begins with “c_”, a compute ID must follow which has been
previously defined in the input script. The compute must generate
per-atom quantities. See the individual <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> doc
page for details. If no bracketed integer is appended, the per-atom
vector calculated by the compute is used. If a bracketed integer is
appended, the Ith column of the per-atom array calculated by the
compute is used. Users can also write code for their own compute
styles and <a class="reference internal" href="Modify.html"><span class="doc">add them to LAMMPS</span></a>. See the
discussion above for how I can be specified with a wildcard asterisk
to effectively specify multiple values.</p>
<p>If <em>index</em> begins with “f_”, a fix ID must follow which has been
previously defined in the input script. The Fix must generate
per-atom quantities. See the individual <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> page for
details. Note that some fixes only produce their values on certain
timesteps, which must be compatible with when compute global/atom
references the values, else an error results. If no bracketed integer
is appended, the per-atom vector calculated by the fix is used. If a
bracketed integer is appended, the Ith column of the per-atom array
calculated by the fix is used. Users can also write code for their
own fix style and <a class="reference internal" href="Modify.html"><span class="doc">add them to LAMMPS</span></a>. See the
discussion above for how I can be specified with a wildcard asterisk
to effectively specify multiple values.</p>
<p>If <em>index</em> begins with “v_”, a variable name must follow which has
been previously defined in the input script. It must be an
<a class="reference internal" href="variable.html"><span class="doc">atom-style variable</span></a>. Atom-style variables can
reference thermodynamic keywords and various per-atom attributes, or
invoke other computes, fixes, or variables when they are evaluated, so
this is a very general means of generating per-atom quantities to use
as <em>index</em>.</p>
<hr class="docutils" />
<p>This section explains the kinds of <em>input</em> values that can be used.
Note that inputs reference global values, as contrasted with the
<em>index</em> parameter which must reference per-atom values.</p>
<p>If a value begins with “c_”, a compute ID must follow which has been
previously defined in the input script. The compute must generate a
global vector or array. See the individual <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> doc
page for details. If no bracketed integer is appended, the vector
calculated by the compute is used. If a bracketed integer is
appended, the Ith column of the array calculated by the compute is
used. Users can also write code for their own compute styles and
<a class="reference internal" href="Modify.html"><span class="doc">add them to LAMMPS</span></a>. See the discussion above for how
I can be specified with a wildcard asterisk to effectively specify
multiple values.</p>
<p>If a value begins with “f_”, a fix ID must follow which has been
previously defined in the input script. The fix must generate a
global vector or array. See the individual <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> doc page
for details. Note that some fixes only produce their values on
certain timesteps, which must be compatible with when compute
global/atom references the values, else an error results. If no
bracketed integer is appended, the vector calculated by the fix is
used. If a bracketed integer is appended, the Ith column of the array
calculated by the fix is used. Users can also write code for their
own fix style and <a class="reference internal" href="Modify.html"><span class="doc">add them to LAMMPS</span></a>. See the
discussion above for how I can be specified with a wildcard asterisk
to effectively specify multiple values.</p>
<p>If a value begins with “v_”, a variable name must follow which has
been previously defined in the input script. It must be a
<a class="reference internal" href="variable.html"><span class="doc">vector-style variable</span></a>. Vector-style variables can
reference thermodynamic keywords and various other attributes of
atoms, or invoke other computes, fixes, or variables when they are
evaluated, so this is a very general means of generating a vector of
global quantities which the <em>index</em> parameter will reference for
assignment of global values to atoms.</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>If a single input is specified this compute produces a per-atom
vector. If multiple inputs are specified, this compute produces a
per-atom array values, where the number of columns is equal to the
number of inputs specified. These values can be used by any command
that uses per-atom vector or array 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 per-atom vector or array values will be in whatever units the
corresponding input values are in.</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="compute.html"><span class="doc">compute</span></a>, <a class="reference internal" href="fix.html"><span class="doc">fix</span></a>, <a class="reference internal" href="variable.html"><span class="doc">variable</span></a>,
<a class="reference internal" href="compute_chunk_atom.html"><span class="doc">compute chunk/atom</span></a>, <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</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>
</div>
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