This package provides computes styles that use a particular hook to accumulate information about pairwise interactions directly as part of the pairwise force computation. It inserts additional function calls into the Pair::ev_tally() method. Several LAMMPS users have asked for such a facility over time.

The currently provided compute styles are mostly meant as a demonstration for how to use this facility and provide an alternative approach to using features like compute group/group or compute heat/flux. Its application is limited to pairwise additive potentials that use the standard Pair::ev_tally() method to accumulate energy (and virial).

Nevertheless, since those compute styles are executed directly using information that has already been computed, they should usually be more efficient than their counterparts.

There are example scripts for using this package in examples/USER/tally

The person who created this package is Axel Kohlmeyer (akohlmey@gmail.com) at Temple University with a little help and inspiration from Loris Ercole (SISSA/ISAS Trieste), who contributed compute heat/flux/tally.

Additional contributed compute style for this package are welcome. Please contact Axel, if you have questions about the implementation.