The potential energy is way too high. Check your configuration again.
The potential energy is way too high. Check your configuration again.
actually, it is way too _low_.
but more importantly, you shouldn't need to use pair_style
hybrid/overlay for this kind of setup, but simply use pair_style
hybrid
however, with this change LAMMPS will complain about missing
parameters. also, your water model interactions are not consistent
with popular water models, so i would worry about this, too. finally,
at least one of the water molecule geometries is not properly entered;
it looks like the image flags for the oxygen are wrong, leading to
very long bonds.
axel.