Constant acceleration NEMD is broken.
Constant acceleration NEMD has probably been broken for over four years since a6ee084bcf removed the only call to update_ekindata().
#2 Updated by Mark Abraham over 6 years ago
Also, it gets turned on by
(opts->ngacc > 1 || norm(opts->acc) > 0)i.e. that there is more than one acceleration group or that the first acceleration group has a non-zero acceleration. This does not deal with the silly case of multiple zero-norm acceleration groups.
#5 Updated by Mark Abraham about 6 years ago
Michael Shirts wrote:
Can you be more specific about what is broken? We're actually trying to use it to compute contact angles. The drop is indeed accelerating until it hits a terminal velocity --- but now I'm not sure how to interpret that!
git show a6ee084bcf3ac87d9dd493702b1c737d86506bdc for update_ekindata. That function used to be called from
update(...) to compute some kind of group-based KE things. Now that function is never called, so who knows what junk is being computed!