GROMACS development

10/13/2019

03:02 PM GROMACS Revision 47bb51a1: Ensure environment variable use does not give warnings

The ARM GCC 5 builds give false positive warnings that we should be
using the values returned from getenv.
Change-Id...

10/12/2019

11:37 PM GROMACS Task #3131: support ccache with clang-tidy

Note that since 3.6, cmake has had a native property for running clang-tidy alongside a build (https://cmake.org/cmak...

09:44 PM GROMACS Task #3131 (New): support ccache with clang-tidy

As the clang tidy builds are rather slow, it would be good to use ccache with them. Historically this wasn't possible...

09:41 PM GROMACS Task #2899: Update testing matrix versions for GROMACS 2020 release

Is there a plan for doing some of this?

09:39 PM GROMACS Task #3089 (Resolved): relax dlb scaling limit when that would suit GPU halo exchange

I think this is already fixed, as Berk's change made it possible to adapt

08:02 PM GROMACS Task #2971: Rework TPR reading to allow reading of raw bytes from disk and communication of complete information at setup time

Mark Abraham wrote:
> However ToolsTest continues to fail from time to time
Perhaps resolved by commit:cef36d09e6...

10/11/2019

03:36 PM GROMACS Task #2971: Rework TPR reading to allow reading of raw bytes from disk and communication of complete information at setup time

However ToolsTest continues to fail from time to time

10/09/2019

07:32 PM GROMACS Bug #2991 (Closed): Current git (since at least Feb): all molecules renumbered as "1" in _final_ GRO file output at end of a simulation

10/07/2019

05:45 PM GROMACS Revision 77ac5aae: Extend GPU traits class

Now GPU traits provide a non-GPU header, so that generic code
can use CommandStream, CommandEvent and DeviceContext t...

10/04/2019

01:46 PM GROMACS Revision 11312624: Fix that tests intended for multiple ranks run that way

Added the flag that triggers ctest to use the flags that will produce
multiple ranks in both thread-MPI and real MPI ...