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compute ke command
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LAMMPS documentation
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2. Getting Started
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3. Commands
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4. Packages
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5. Accelerating LAMMPS performance
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6. How-to discussions
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7. Example problems
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8. Performance
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scalability
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9. Additional tools
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<li
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10. Modifying
&
extending LAMMPS
</a></li>
<li
class=
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11. Python interface to LAMMPS
</a></li>
<li
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12. Errors
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13. Future and history
</a></li>
</ul>
<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"
><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 current"
><a
class=
"current reference internal"
href=
"#"
>
compute ke 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_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"
>
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>
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compute ke command
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<div
class=
"section"
id=
"compute-ke-command"
>
<span
id=
"index-0"
></span><h1>
compute ke command
</h1>
<div
class=
"section"
id=
"syntax"
>
<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"
>
ke
</span>
</pre></div>
</div>
<ul
class=
"simple"
>
<li>
ID, group-ID are documented in
<a
class=
"reference internal"
href=
"compute.html"
><span
class=
"doc"
>
compute
</span></a>
command
</li>
<li>
ke = style name of this compute command
</li>
</ul>
</div>
<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"
>
ke
</span>
</pre></div>
</div>
</div>
<div
class=
"section"
id=
"description"
>
<h2>
Description
</h2>
<p>
Define a computation that calculates the translational kinetic energy
of a group of particles.
</p>
<p>
The kinetic energy of each particle is computed as 1/2 m v^2, where m
and v are the mass and velocity of the particle.
</p>
<p>
There is a subtle difference between the quantity calculated by this
compute and the kinetic energy calculated by the
<em>
ke
</em>
or
<em>
etotal
</em>
keyword used in thermodynamic output, as specified by the
<a
class=
"reference internal"
href=
"thermo_style.html"
><span
class=
"doc"
>
thermo_style
</span></a>
command. For this compute, kinetic
energy is
“
translational
”
kinetic energy, calculated by the simple
formula above. For thermodynamic output, the
<em>
ke
</em>
keyword infers
kinetic energy from the temperature of the system with 1/2 Kb T of
energy for each degree of freedom. For the default temperature
computation via the
<a
class=
"reference internal"
href=
"compute_temp.html"
><span
class=
"doc"
>
compute temp
</span></a>
command, these
are the same. But different computes that calculate temperature can
subtract out different non-thermal components of velocity and/or
include different degrees of freedom (translational, rotational, etc).
</p>
<p><strong>
Output info:
</strong></p>
<p>
This compute calculates a global scalar (the summed KE). This value
can be used by any command that uses a global scalar value from a
compute as input. See
<a
class=
"reference internal"
href=
"Section_howto.html#howto-15"
><span
class=
"std std-ref"
>
Section 6.15
</span></a>
for an overview of LAMMPS output options.
</p>
<p>
The scalar value calculated by this compute is
“
extensive
”
. The
scalar value will be in energy
<a
class=
"reference internal"
href=
"units.html"
><span
class=
"doc"
>
units
</span></a>
.
</p>
</div>
<div
class=
"section"
id=
"restrictions"
>
<h2>
Restrictions
</h2>
<blockquote>
<div>
none
</div></blockquote>
</div>
<div
class=
"section"
id=
"related-commands"
>
<h2>
Related commands
</h2>
<p><a
class=
"reference internal"
href=
"compute_erotate_sphere.html"
><span
class=
"doc"
>
compute erotate/sphere
</span></a></p>
<p><strong>
Default:
</strong>
none
</p>
</div>
</div>
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Copyright 2013 Sandia Corporation.
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