diff --git a/doc/src/compute_tally.rst b/doc/src/compute_tally.rst index 313b54645c..45ebb42843 100644 --- a/doc/src/compute_tally.rst +++ b/doc/src/compute_tally.rst @@ -31,7 +31,7 @@ Syntax compute ID group-ID style group2-ID * ID, group-ID are documented in :doc:`compute ` command -* style = *force/tally* or *heat/flux/tally* or *heat/flux/virial/tally* or * or *pe/tally* or *pe/mol/tally* or *stress/tally* +* style = *force/tally* or *heat/flux/tally* or *heat/flux/virial/tally* or *pe/tally* or *pe/mol/tally* or *stress/tally* * group2-ID = group ID of second (or same) group Examples @@ -61,7 +61,7 @@ mechanism. Compute *pe/mol/tally* is one such style, that can - through using this mechanism - separately tally intermolecular and intramolecular energies. Something that would otherwise be impossible without integrating this as a core functionality into -the based classes of LAMMPS. +the base classes of LAMMPS. ---------- @@ -148,30 +148,38 @@ pairwise property computations. Output info """"""""""" -Compute *pe/tally* calculates a global scalar (the energy) and a per -atom scalar (the contributions of the single atom to the global -scalar). Compute *pe/mol/tally* calculates a global 4-element vector -containing (in this order): *evdwl* and *ecoul* for intramolecular pairs -and *evdwl* and *ecoul* for intermolecular pairs. Since molecules are -identified by their molecule IDs, the partitioning does not have to be -related to molecules, but the energies are tallied into the respective -slots depending on whether the molecule IDs of a pair are the same or -different. Compute *force/tally* calculates a global scalar (the force -magnitude) and a per atom 3-element vector (force contribution from -each atom). Compute *stress/tally* calculates a global scalar -(average of the diagonal elements of the stress tensor) and a per atom -vector (the 6 elements of stress tensor contributions from the -individual atom). As in :doc:`compute heat/flux `, -compute *heat/flux/tally* calculates a global vector of length 6, -where the first 3 components are the :math:`x`, :math:`y`, :math:`z` -components of the full heat flow vector, -and the next 3 components are the corresponding components -of just the convective portion of the flow, i.e. the -first term in the equation for :math:`\mathbf{Q}`. -Compute *heat/flux/virial/tally* calculates a global scalar (heat flow) -and a per atom 3-element vector -(contribution to the force acting over atoms in the first group -from individual atoms in both groups). +- Compute *pe/tally* calculates a global scalar (the energy) and a per + atom scalar (the contributions of the single atom to the global + scalar). + +- Compute *pe/mol/tally* calculates a global 4-element vector containing + (in this order): *evdwl* and *ecoul* for intramolecular pairs and + *evdwl* and *ecoul* for intermolecular pairs. Since molecules are + identified by their molecule IDs, the partitioning does not have to be + related to molecules, but the energies are tallied into the respective + slots depending on whether the molecule IDs of a pair are the same or + different. + +- Compute *force/tally* calculates a global scalar (the force magnitude) + and a per atom 3-element vector (force contribution from each atom). + +- Compute *stress/tally* calculates a global scalar + (average of the diagonal elements of the stress tensor) and a per atom + vector (the 6 elements of stress tensor contributions from the + individual atom). + +- As in :doc:`compute heat/flux `, + compute *heat/flux/tally* calculates a global vector of length 6, + where the first 3 components are the :math:`x`, :math:`y`, :math:`z` + components of the full heat flow vector, + and the next 3 components are the corresponding components + of just the convective portion of the flow, i.e. the + first term in the equation for :math:`\mathbf{Q}`. + +- Compute *heat/flux/virial/tally* calculates a global scalar (heat flow) + and a per atom 3-element vector + (contribution to the force acting over atoms in the first group + from individual atoms in both groups). Both the scalar and vector values calculated by this compute are "extensive".