Assistance Developing Compute

Message: 12

I’m not sure why you are not doing this via regular commands,
as in your first email. If you are worried about speed,
then the only thing “slow” about doing it via commands
is that a neighbor list will be re-built before each “run 0”.

You can avoid this if you invoke a setup_minimal(0) call
instead of setup(), which you could do thru the lib
interface, without writing a new compute,
if you wrote a function that called setup_minimal(0),
and then issued a “run 0 pre no” command (again
thru the lib interface).

Note that as Axel said, you have to re-compute forces
even when doing a “run 0”, else you will not have
potential energy re-computed.

The run 0 will do this
b/c it calls setup(), but a run 0 pre no will not call
any setup. But if you invoke setup_minimal(0) you will get a force,
with no reneighboring. I don’t think you can do what
you want with less overhead than that.