2016-05-10 01:33:12 +08:00
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2016-05-10 01:33:12 +08:00
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< p class = "caption" > < span class = "caption-text" > User Documentation< / span > < / p >
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2016-05-10 01:33:12 +08:00
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_intro.html" > 1. Introduction< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_start.html" > 2. Getting Started< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_commands.html" > 3. Commands< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_packages.html" > 4. Packages< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_accelerate.html" > 5. Accelerating LAMMPS performance< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_howto.html" > 6. How-to discussions< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_example.html" > 7. Example problems< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_perf.html" > 8. Performance & scalability< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_tools.html" > 9. Additional tools< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_modify.html" > 10. Modifying & extending LAMMPS< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_python.html" > 11. Python interface to LAMMPS< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_errors.html" > 12. Errors< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_history.html" > 13. Future and history< / a > < / li >
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< p class = "caption" > < span class = "caption-text" > Index< / span > < / p >
< ul class = "current" >
< li class = "toctree-l1" > < a class = "reference internal" href = "tutorials.html" > Tutorials< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "commands.html" > Commands< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "fixes.html" > Fixes< / a > < / li >
< li class = "toctree-l1 current" > < a class = "reference internal" href = "computes.html" > Computes< / 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_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_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_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_cluster_atom.html" > compute cluster/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_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_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_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_chunk.html" > compute dipole/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_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_fep.html" > compute fep 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_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 current" > < a class = "current reference internal" href = "#" > compute improper 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 = "#restrictions" > Restrictions< / a > < / li >
< li class = "toctree-l3" > < a class = "reference internal" href = "#related-commands" > Related commands< / a > < / li >
< / ul >
< / 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_meso_e_atom.html" > compute meso/e/atom command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "compute_meso_rho_atom.html" > compute meso/rho/atom command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "compute_meso_t_atom.html" > compute meso/t/atom 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_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_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_pressure.html" > compute pressure 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_local.html" > compute property/local 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_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_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_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_mesh_vertices.html" > compute smd/triangle/mesh/vertices< / 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_stress_atom.html" > compute stress/atom 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-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_temp.html" > compute temp command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "compute_temp.html#compute-temp-kk-command" > compute temp/kk 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_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_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" > Bonds< / 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 >
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2016-05-10 01:33:12 +08:00
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< span id = "index-0" > < / span > < h1 > compute improper command< / h1 >
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< h2 > Syntax< / h2 >
< div class = "highlight-default" > < div class = "highlight" > < pre > < span > < / span > < span class = "n" > compute< / span > < span class = "n" > ID< / span > < span class = "n" > group< / span > < span class = "o" > -< / span > < span class = "n" > ID< / span > < span class = "n" > improper< / span >
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< li > ID, group-ID are documented in < a class = "reference internal" href = "compute.html" > < span class = "doc" > compute< / span > < / a > command< / li >
< li > improper = style name of this compute command< / li >
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< div class = "section" id = "examples" >
< h2 > Examples< / h2 >
< div class = "highlight-default" > < div class = "highlight" > < pre > < span > < / span > < span class = "n" > compute< / span > < span class = "mi" > 1< / span > < span class = "nb" > all< / span > < span class = "n" > improper< / span >
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< h2 > Description< / h2 >
< p > Define a computation that extracts the improper energy calculated by
each of the improper sub-styles used in the < a class = "reference internal" href = "improper_hybrid.html" > < span class = "doc" > improper_style hybrid< / span > < / a > command. These values are made
accessible for output or further processing by other commands. The
group specified for this command is ignored.< / p >
< p > This compute is useful when using < a class = "reference internal" href = "improper_hybrid.html" > < span class = "doc" > improper_style hybrid< / span > < / a > if you want to know the portion of the
total energy contributed by one or more of the hybrid sub-styles.< / p >
< p > < strong > Output info:< / strong > < / p >
< p > This compute calculates a global vector of length N where N is the
number of sub_styles defined by the < a class = "reference internal" href = "improper_style.html" > < span class = "doc" > improper_style hybrid< / span > < / a > command. which can be accessed by indices
1-N. These values can be used by any command that uses global scalar
or vector values from a compute as input. See < a class = "reference internal" href = "Section_howto.html#howto-15" > < span class = "std std-ref" > this section< / span > < / a > for an overview of LAMMPS output
options.< / p >
< p > The vector values are “ extensive” and will be in energy
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< a class = "reference internal" href = "units.html" > < span class = "doc" > units< / span > < / a > .< / p >
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< div class = "section" id = "restrictions" >
< h2 > Restrictions< / h2 >
< blockquote >
< div > none< / div > < / blockquote >
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< div class = "section" id = "related-commands" >
< h2 > Related commands< / h2 >
< p > < a class = "reference internal" href = "compute_pe.html" > < span class = "doc" > compute pe< / span > < / a > , < a class = "reference internal" href = "compute_pair.html" > < span class = "doc" > compute pair< / span > < / a > < / p >
< p > < strong > Default:< / strong > none< / p >
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