GROMACS development

12/02/2019

09:01 PM GROMACS Revision d5072ffa: Heuristics for switching between CUDA spread/gather kernels

The various CUDA spread/gather kernels perform better in different circumstances,
so heuristics are used to control w...

11/21/2019

11:50 AM GROMACS Task #3212 (New): Update regression tests for new kernel flavours

We now have 4 potential code paths through the spread and gather. Once the tuning is done they will be automatically ...

11/16/2019

08:50 PM GROMACS Task #3189: implement heuristics for switching between different spread/gather kernel layouts

Szilárd Páll wrote:
>
> Correction: actually, the number of atoms is more relevant, though heuristics might still ...

11/06/2019

04:27 PM GROMACS Task #3189: implement heuristics for switching between different spread/gather kernel layouts

Ok did an initial version of this, where we are just keying off the number of atoms https://gerrit.gromacs.org/#/c/gr...

11/03/2019

09:18 PM GROMACS Task #3188: re-enalble parallel spline calculation for #threads/atoms > 4

I had a better look at what PME_PARALLEL_SPLINE does and it does 3 things.
Uses 12 threads instead of 3 for the fi...

10/30/2019

01:21 PM GROMACS Revision 22118220: Update PME CUDA spread/gather

Adds addtional templated kernels to the CUDA spread and
gather kernels. Allowing the use of 4 threads per atom instea...

11:33 AM GROMACS Task #3187 (New): Template updated PME kernels using threads per atom

Currently we are templating using a bool to control between order (4) threads per atom and order*order(16) threads pe...

11:23 AM GROMACS Task #3186 (In Progress): Update Constant/Variable naming in the PME GPU kernels.

11:22 AM GROMACS Task #3186 (Closed): Update Constant/Variable naming in the PME GPU kernels.

11:21 AM GROMACS Task #3186 (In Progress): Update Constant/Variable naming in the PME GPU kernels.

Additional variables and constants were required to support the 4 threads per atom implementation. A new naming schem...