| commit | 41ce77920fd28160fe8f2f1deea37e5f25f75d07 | |
| author | Berk Hess <hess@kth.se> | |
| Fri, 10 Jun 2016 19:57:51 +0000 (10 21:57 +0200) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Mon, 13 Jun 2016 07:41:39 +0000 (13 09:41 +0200) | ||
| tree | 0c2bffebea5fcdf3b38788db015a73803d3de1fb | treesnapshot (tar.gz zip) |
| parent | 5b7c7320ee99fbbb231e11fee77c28213269b24f | commitdiff |
Handle constraint errors with EM
All energy minimizers could fail with random errors when constraining
produced NaN coordinates.
Steepest descents now rejects steps with a constraint error.
All other minimizer produce a fatal error with the suggestion to use
steepest descents first.
Fixes #1955.
Change-Id: Ie2f7ad4039634d3c5f2597171ec47d6a145c5fcb
All energy minimizers could fail with random errors when constraining
produced NaN coordinates.
Steepest descents now rejects steps with a constraint error.
All other minimizer produce a fatal error with the suggestion to use
steepest descents first.
Fixes #1955.
Change-Id: Ie2f7ad4039634d3c5f2597171ec47d6a145c5fcb
| src/gromacs/mdlib/constr.cpp | diffblobblamehistory | |
| src/gromacs/mdlib/minimize.cpp | diffblobblamehistory |