GROMACS development

06/20/2017

06:15 PM GROMACS Bug #2208: cuFFT linking

This isn't really about master, but PME GPU changes, starting from https://gerrit.gromacs.org/#/c/6212.
All the effo...

06/12/2017

02:19 PM GROMACS Revision 6f880111: Store a physical node communicator in t_commrec

Introduced a physical node communicator and a corresponding barrier
function, which is called within thread-MPI build...

05/26/2017

07:32 PM GROMACS Feature #2054: PME on GPU

I would like to urge everyone to review the low-level PME GPU building blocks:
https://gerrit.gromacs.org/#/c/6357...

05/19/2017

01:23 PM GROMACS Task #2183 (New): GPU-accessed memory page-locking and page sizes

In order to have fast asynchronous transfers between host and CUDA GPUs, host memory buffers need to be page-locked (...

05/09/2017

09:48 PM GROMACS Bug #2156 (Resolved): EwaldUnitTests fail on current master using -DGMX_DOUBLE=ON

09:47 PM GROMACS Bug #2156 (Closed): EwaldUnitTests fail on current master using -DGMX_DOUBLE=ON

05/08/2017

02:45 PM GROMACS Task #2168: Design for multiple comparisons against same test reference data

The second option is what I had in mind in the very beginning (mode was one of the input parameters for the test inst...

05/05/2017

03:51 PM GROMACS Task #2168 (Feedback wanted): Design for multiple comparisons against same test reference data

In PME CPU/GPU unit tests I want to run CPU and GPU functions and compare their outputs with the same TestReferenceDa...

04/21/2017

04:18 PM GROMACS Bug #2156 (In Progress): EwaldUnitTests fail on current master using -DGMX_DOUBLE=ON

This is fixed by https://gerrit.gromacs.org/6598, just needs the merge into master.

04/18/2017

03:17 PM GROMACS Bug #2156: EwaldUnitTests fail on current master using -DGMX_DOUBLE=ON

So it's PME order 3 which doesn't fail and PME orders of 4 and 5 that do fail (due to SIMD).
The issue goes away wit...