| commit | 33093601ff229ed8c8a40e73866a7ff351e8963b | |
| author | Mark Abraham <mark.j.abraham@gmail.com> | |
| Fri, 2 Mar 2018 10:22:42 +0000 (2 11:22 +0100) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Tue, 6 Mar 2018 13:07:48 +0000 (6 14:07 +0100) | ||
| tree | 775859ad30a3cd7ff0c8ac16c6d3e7cb40f520a7 | treesnapshot (tar.gz zip) |
| parent | 52b727c356d1c322d96723eb1b60d264effad6a9 | commitdiff |
Fixed dvdlambda for SHAKE + FE
Garbage values have been accumulated to dvdlambda whenever SHAKE was
used.
Refactoring in 513813b514 removed the lam variable. Previously, it was
used as a temporary iteration variable over SHAKE blocks, but that
refactoring to use the main variable changed the logic of the
following loop.
Fixes #2434
Change-Id: Ia9642f50358ab31ec98f8317f7a1dcda8622a9f1
Garbage values have been accumulated to dvdlambda whenever SHAKE was
used.
Refactoring in 513813b514 removed the lam variable. Previously, it was
used as a temporary iteration variable over SHAKE blocks, but that
refactoring to use the main variable changed the logic of the
following loop.
Fixes #2434
Change-Id: Ia9642f50358ab31ec98f8317f7a1dcda8622a9f1
| docs/release-notes/2018/2018.1.rst | diffblobblamehistory | |
| src/gromacs/mdlib/constr.h | diffblobblamehistory | |
| src/gromacs/mdlib/shakef.cpp | diffblobblamehistory |