Make sure water optimization is disabled for esoteric interactions
authorErik Lindahl <erik@kth.se>
Wed, 19 Mar 2014 16:16:18 +0000 (17:16 +0100)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Mon, 7 Apr 2014 16:27:26 +0000 (18:27 +0200)
commit073519199e82f326cbd426ef2f44e2c4523c4cc6
tree8d690b17c304f3d6239aebb39ded3ff1ed2c81b1
parenta586b4168d35113cb5e3f3315aa73bebcf20b1c3
Make sure water optimization is disabled for esoteric interactions

This fixes a bug where the generic NB kernel could be called with
a water-water neighborlist for a few special combinations where
no C kernels existed (e.g. switch/shifted plain-cutoff coulomb).
This would typically lead to virtually no nonbonded interactions
being calculated and the simulation crashing rapidly, so it is
unlikely to have affected any results silently, but was noticed
when testing interaction forms.

Change-Id: I634fc4ab78b54281c89333299975e25883dc1f2c
src/gmxlib/nonbonded/nonbonded.c
src/mdlib/ns.c