I noticed an interesting quirk that I thought I'd ask about.
When you use "units lj", the energies in the therm output are reported
as per-atom energies (energy / num_atoms).
(I attached a simple test file of two molecules initially separated by
a distance of sigma*2^(1/6), and epsilon=1.0. See attached image.
The pair energy (at t=0) should be -3, but when "units lj" is used,
the energy is reported as -0.5. Switching back to "units real" (or
using "thermo_modify norm no") causes the energy to be reported as -3
If this is not a bug (I suspect it isn't), can somebody add a comment
the doc page for the "units" command?
(It would be nice to warn about this behaviour.)
--- This is a very low priority nitpick of mine. ---
--- Please look into Adrian's Respa post before worrying about this post: ---
test_norm.in (859 Bytes)
test_norm.data (472 Bytes)