GROMACS development

11/11/2020

03:28 PM GROMACS Revision 67d42a9e: Fix gcc 9 "warning: ‘unused’ attribute ignored"

gcc 9 seems to not like the unused because it would never warn anyway
about members, but clang does require it.

11/10/2020

01:33 PM GROMACS Revision b80b7a32: GPU codepath cycle counting fixes

* eliminated double-counting in bonded module initialization
* moved the bonded kernel launch counting into the gpuBo...

11/09/2020

11:33 AM GROMACS Revision 613c6120: Fix cycle counting in StatePropagatorDataGpu

Double-counting resulted in broken/truncated performance acounting
table.
Fixes #3764

11/03/2020

01:47 PM GROMACS Revision d1077cea: Add missing wallcycle_stop

On the GPU update path the Update CPU counter was started and not
correctly stopped.
Refs #3764

10/30/2020

06:45 AM GROMACS Revision 4e6ca6fc: Clang format

06:45 AM GROMACS Revision 523f9bbc: Add fvec doxygen

06:45 AM GROMACS Revision 85c36b9a: Fix AMD OpenCL float3 array optimization bug

Because float3 by OpenCL spec is 16-byte, when used as an array type
the allocation needs to optimized to avoid unnec...

10/27/2020

03:13 PM GROMACS Revision f73007c9: Fix clang-tidy v10 warnigns in OpenCL kernels

Also made convert_sigma_epsilon_to_c6_c12() return a float2 with c6 and
c12 instead of returning results in pointers.

10/24/2020

02:05 PM GROMACS Revision e8c0ebcf: Exclude CUDA 10.2 as well from C++17 compilation

This commit corrects compilation with CUDA 10.2, which does not support
C++17, by changing the condition to pass -std...

10/22/2020

11:02 AM GROMACS Revision 66d82466: Add missing GPU force reduction cycle counting

Launch timing was missing in the GPU reduction refactoring added in
257d80. This change adds back the cycle counting ...