Gromacs development

09/19/2016

08:25 PM GROMACS Bug #2051: gmxTestCXX11 can fail because of linker issue

We use std::thread in the code, so we need to test it during cmake, so shouldn't do only 2) without code changes. Thr...

09/12/2016

11:28 AM GROMACS Revision 9e8ff36e: Preliminary clean up of NVML code

Restructured logic so that it's simpler - there's multiple reasons why
we might not be able to change clocks, so now ...

09/08/2016

12:44 PM GROMACS Revision 73d91d6c: Merge branch release-5-1 into release-2016

Trivial conflicts in minimize.cpp from bug fix in same region that now
has exceptions caught within an OpenMP region....

10:10 AM GROMACS Bug #2047 (Closed): Inconsistency for HISD charges for OPLS-AA/L

10:07 AM GROMACS Revision 9de0ecab: Bumped patch number to prepare for future 5.1.5 release

Change-Id: I37e3120ec8ab257f0aeb1cf137dff27391e0689f

10:03 AM GROMACS Bug #2047 (Resolved): Inconsistency for HISD charges for OPLS-AA/L

Applied in changeset commit:01f25ad524b808ec62c5f4f6b9afeb012b75c042.

09/07/2016

05:22 PM GROMACS Revision f8032876: Version 5.1.4

Bumped SOVERSION_MINOR and REGRESSIONTEST_HASH
Change-Id: Ib8404367c7ac15e0de567bf103f5ceb5d4dd5091

05:21 PM GROMACS Revision 01f25ad5: Removed HIS1 from oplsaa and charmm definitions

HIS1 is intended for linking with heme, which oplsaa doesn't
define. charmm converts HIS1 to HSD in its .r2b.
This m...

03:31 PM GROMACS Task #2012: Bump required version numbers of infrastructure

Leaving this issue open until we decide if/when we're doing another user survey.
Upon reflection, I think the only...

03:23 PM GROMACS Bug #1919: static linking issues cause by hwloc support

We should consider Szilard's suggestion for "Turning off hwloc if GMX_PREFER_STATIC_LIBS=ON" and documenting when and...