GROMACS development

08/17/2017

09:52 AM GROMACS Revision a51b6feb: Replace consistency checking with assertion

The checks intended for checking that the automatic choice of number
of thread-MPI ranks have never worked, because w...

08/16/2017

05:20 PM GROMACS Revision 7282084b: Parse user-supplied GPU task assignment only when needed

Now there is never both a gpuTaskAssignment and a
userGpuTaskAssignment present, which could have been misused or
mis...

04:19 PM GROMACS Revision df547940: Remove duplicate GPU non-usage hint

5bef33832c removed the behaviour where mdrun would hint to the user
that compatible GPUs were found, even though the ...

04:19 PM GROMACS Revision eb078802: Moved logging functionality into GPU usage report

This moves the logic about whether a GPU usage report is written into
one place.
Noted TODO to resolve bug created b...

08/15/2017

04:40 PM GROMACS Revision 8e717d9d: Merge branch release-5-1 into release-2016

Change-Id: Ib769849746a3e55f3e7ae4067f0b6f549e66bd2c

04:35 PM GROMACS Bug #2215 (Resolved): The units of "rinv" and "sh_ewald" are inconsistent.

Applied in changeset commit:3f970c00ffaf60b47c140003e72f941b429d275b.

01:27 PM GROMACS Revision 3f970c00: Fix value of Ewald shift

In all the short-ranged kernel flavours, sh_ewald is subtracted from
rinv, which have inconsistent dimensions. Fortun...

08/10/2017

04:49 PM GROMACS Revision 99f65881: Clarify data flow in GPU task assignment

Previously, hw_opt.gpu_opt->dev_use could be filled with data at two
widely separated points, which was harder to und...

08/07/2017

08:06 PM GROMACS Bug #2227 (Resolved): CUDA + gcc 6 does not work

Applied in changeset commit:386f0e3819912a87c1f46c404c610a7a2a18ef1a.

05:06 PM GROMACS Revision 9b21b481: Fix include dependency for getenv

Formally, this is required for calling getenv to work, but somehow
Jenkins passes it and my macports clang doesn't. T...