| commit | 073519199e82f326cbd426ef2f44e2c4523c4cc6 | |
| author | Erik Lindahl <erik@kth.se> | |
| Wed, 19 Mar 2014 16:16:18 +0000 (19 17:16 +0100) | ||
| committer | Gerrit Code Review <gerrit@gerrit.gromacs.org> | |
| Mon, 7 Apr 2014 16:27:26 +0000 (7 18:27 +0200) | ||
| tree | 8d690b17c304f3d6239aebb39ded3ff1ed2c81b1 | treesnapshot (tar.gz zip) |
| parent | a586b4168d35113cb5e3f3315aa73bebcf20b1c3 | commitdiff |
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
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 | diffblobblamehistory | |
| src/mdlib/ns.c | diffblobblamehistory |