GROMACS development

08/20/2018

03:22 PM GROMACS Bug #2404: Enabling floating point exceptions makes some tests fail

On master, swap_x on the AMD OpenCL verification still segfaults http://jenkins.gromacs.org/job/Matrix_PreSubmit_mast...

11:07 AM GROMACS Bug #2390: GROMACS build system should check for valid nvcc flags before use

I made proposals relevant for this at #2561

11:07 AM GROMACS Bug #2561: Incorrectly getting "Enabling single compilation unit for the CUDA non-bonded module." when using Cuda 9.0 and gromacs 2018.1

Szilard's patch resolves the issue in the short term, but IMO there is still a long term problem that has not been re...

09:27 AM GROMACS Wiki edit: Wiki (#2)

08/18/2018

09:27 PM GROMACS Task #2107: Change to clang-format

I'm 100% in favour of vanilla clang-format (we considered it some years ago and concluded that we really wanted somet...

08/16/2018

05:36 PM GROMACS Bug #2578: with PME on GPU, EM setup does not propagate state->x pinning settings

We didn't target supporting EM with PME on GPUs, and I don't think the code for EM, t_state, nor HostAllocationPolicy...

08/14/2018

06:24 PM GROMACS Bug #2578: with PME on GPU, EM setup does not propagate state->x pinning settings

Specifically, malloc should not be called on the allocator of the vector on the rhs of either copy initialization or ...

05:50 PM GROMACS Bug #2578: with PME on GPU, EM setup does not propagate state->x pinning settings

If the copy assignment is indeed changing the source, then we should have a new unit test to show that this used to b...

01:01 PM GROMACS Revision 0fb6bd99: Fix enforced rotation energy output

Its own per-group energy output files were always OK, but normal edr
and log writing didn't work unless pull groups w...

09:04 AM GROMACS Task #2608: Remove code duplication between OpenCL and CUDA

It looks great at a glance, except that we do want to use CUDA textures, and perhaps need to see about support for mu...