Assistance Developing Compute

Hi all,

I’m working on a compute to extract some potential energy parameters at each time step during
a LAMMPS run (the structure is somewhat different from existing PE computes, which is why I’m
bothering to write it myself). I included some test output to see how it’s working, but as far as I can
tell, the compute is not actually executing and I don’t see any of this output, although I declare the
compute in the input file and LAMMPS recognizes it without generating an error.

I was wondering if someone could walk me through the necessary elements for making sure a
compute is invoked, since I seem to be misunderstanding the source files I’ve skimmed though.

Thomas Allen
Makri Group