README
546ccbe611a9efficient_neuronet

README
View Options

			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.