GROMACS development

03/17/2020

11:22 AM GROMACS Task #3445: create heuristic for c_skipNeutralAtoms

So what is a good set of input to test this on?
We have been using water boxes previously which will not work as t...

02/28/2020

08:19 AM GROMACS Revision e08e6a6f: Moves call to choose best performaing kernels to pme_gpu_reinit_atoms

atoms.nAtoms is zero when pme_gpu_reinit is called, resulting in
the useOrderThreadsPerAtom and recalculateSplines al...

02/25/2020

12:14 PM GROMACS Bug #3398 (New): Intermittent failure of non-bonded kernels when run using nvprof

Have been seeing some intermittent failures of Gromacs when running with nvprof and its replacement nsight systems.
...

02/12/2020

11:58 AM GROMACS Feature #3355: New PME parallel (GPU) scheme

Ok I have an initial version of this, for a 1D decomposition of the FFT grid.
I think I am missing something from ...

01/27/2020

04:48 PM GROMACS Bug #3125: OpenCL on Volta and Turing borken

Szilárd Páll wrote:
> Jon, are you still planning to look into this? If not, I propose that we announce Volta and la...

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...