grompp claims rlist is set when the mdp file contains no such entry
Summary
In notes (and possibly elsewhere?) grompp
claims the mpd file contains rlist
when no such entry exists in the file.
$ cat pme.mdp
integrator = md
nsteps = -1
dt = 0.002
constraints = h-bonds
coulombtype = PME
rvdw = 0.9
rcoulomb = 0.9
tcoupl = v-rescale
tc_grps = system
tau_t = 1.0
ref_t = 300
fourier_spacing = 0.1125
$ grompp -f pme.mdp
NOTE 1 [file pme.mdp]:
You have set rlist larger than the interaction cut-off, but you also have
verlet-buffer-tolerance > 0. Will set rlist using
verlet-buffer-tolerance.
``
**GROMACS version**
$ $gmx -version | grep 'GROMACS version'
GROMACS version: 2024.2-dev-20240418-aa25a6b687
**Steps to reproduce**
Run grompp with te above mdp files supplied.
**What is the current bug behavior?**
Confusing note is printed.
**What did you expect the correct behavior to be?**
No note to be printed.
**Possible fix**
Perhaps avoid setting `rlist=1.0`? `rlist` is anyway calculated anyway when `verlet-buffer-tolerance` is set.
/label ~Bug