28 lines
1.2 KiB
Plaintext
28 lines
1.2 KiB
Plaintext
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 styles for this package are welcome.
|
|
Please contact Axel, if you have questions about the implementation.
|
|
|
|
|