pbc=xy with 2 walls floating point exception with the verlet scheme
The issue sounds related to Bug #1660.
pbc = xy
nwall = 2
and cutoff-scheme = group everything runs fine.
When I switch to cutoff-scheme = verlet the simulation crashes with a floating exception.
#1 Updated by Berk Hess almost 5 years ago
- Status changed from New to In Progress
Your simulation crashes because an H atom is beyond the top wall. This can happen because your tabulated potential is far too weak to keep the water oxygens away from the wall: at distance zero the potential is 0.77*C6 (C6=0.0025, if I'm not mistaken), which is much smaller than 1. You should increase the potential by several orders of magnitude.
Still the crash here could happen in valid circumstances, e.g. when the user sets r-linpot. But there is not an easy solution to this without affecting performance for common run setups. I'll think a bit more...