Hi Murray - see the 6 Jun patch - it added an
example of doing a series of single atom
random moves and energy evaluations for a Monte
Carlo accept/reject decision. Both as a LAMMPS
input script with a loop, and as a Python script
doing the loop in Python. The latter should
be pretty efficient at doing minimal LAMMPS
setup each time the move is performed
and energy is evaluated.
If you insure the move delta is small enough
not to retrigger a neighbor list build, then
the number of neighbor builds should also
be small, i.e much less than the number of
invocations of the loop.
See if this is faster than what you are
currently doing …