Wrong return value in topsort.c
gmx_bool gmx_mtop_bondeds_free_energy(const gmx_mtop_t *mtop)
src/gmxlib/topsort.c returns always true. I think the correct return
statement should be
return (bPert ? ilsortUNKNOWN : ilsortNO_FE);
instead. Please comment.
#2 Updated by Mark Abraham almost 6 years ago
- Category set to mdrun
- Status changed from New to Accepted
- Assignee set to Berk Hess
- Target version changed from 4.6.x to 4.6.5
Yes, that looks like a bug introduced in ec5d23831a6217a92ac4e3dc36d75e93be5236a9 in http://redmine.gromacs.org/projects/gromacs/repository/revisions/ec5d23831a6217a92ac4e3dc36d75e93be5236a9/diff/src/gmxlib/topsort.c
#3 Updated by Berk Hess almost 6 years ago
- Status changed from Accepted to Fix uploaded
- Priority changed from High to Normal
I uploaded the fix to gerrit.
But this was a harmless issue, since it only caused systems with free-energy on, but no perturbed bondeds to sort the bondeds, without any effect on the order, only a little effect on performance.