Loading doc/src/compute_tally.txt +7 −2 Original line number Diff line number Diff line Loading @@ -35,7 +35,12 @@ group/group"_compute_group_group.html only that the data is accumulated directly during the non-bonded force computation. The computes {force/tally}, {pe/tally}, {stress/tally}, and {heat/flux/tally} are primarily provided as example how to program additional, more sophisticated computes using the tally mechanism. additional, more sophisticated computes using the tally callback 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. :line Loading @@ -56,7 +61,7 @@ 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 my their molecule IDs, the partitioning does not have to be 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 Loading Loading
doc/src/compute_tally.txt +7 −2 Original line number Diff line number Diff line Loading @@ -35,7 +35,12 @@ group/group"_compute_group_group.html only that the data is accumulated directly during the non-bonded force computation. The computes {force/tally}, {pe/tally}, {stress/tally}, and {heat/flux/tally} are primarily provided as example how to program additional, more sophisticated computes using the tally mechanism. additional, more sophisticated computes using the tally callback 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. :line Loading @@ -56,7 +61,7 @@ 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 my their molecule IDs, the partitioning does not have to be 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 Loading
