| commit | a5409af764384e27d7268287d535211884491a09 | |
| author | Berk Hess <hess@kth.se> | |
| Mon, 19 Aug 2019 15:50:20 +0000 (19 17:50 +0200) | ||
| committer | Paul Bauer <paul.bauer.q@gmail.com> | |
| Mon, 2 Sep 2019 12:10:31 +0000 (2 14:10 +0200) | ||
| tree | 7fe4861c281278e07df82e678027de73b0ee78a1 | treesnapshot (tar.gz zip) |
| parent | 9fee6b57c0996c94a347dc0affb8951cf14c3688 | commitdiff |
Fix incorrect rvdw on GPU with rvdw<rcoulomb
When rvdw < rcoulomb was set in the mdp file, rvdw would initially
be set to rcoulomb on the GPU. With default mdrun settings,
the correct rvdw would be set after 2*nstlist steps by PME tuning.
TODO: Add an mdrun test case with rvdw<rcoulomb, refs #3062
Fixes #3056
Change-Id: I7243f27e75e46adedd668822dcd6b9045ef98a3f
When rvdw < rcoulomb was set in the mdp file, rvdw would initially
be set to rcoulomb on the GPU. With default mdrun settings,
the correct rvdw would be set after 2*nstlist steps by PME tuning.
TODO: Add an mdrun test case with rvdw<rcoulomb, refs #3062
Fixes #3056
Change-Id: I7243f27e75e46adedd668822dcd6b9045ef98a3f