GROMACS development

Today

02:52 PM GROMACS Task #2490 (New): evaluate two-step communicators

We should-reevaluate whether/when do we need the two-step communicators implemented in mdrun (separate intra-/inter-n...

02:40 PM GROMACS Task #2304: Document and propose tracking mdrun heuristics

+ c_pullMaxNumLocalAtomsSingleThreaded in pull_internal.h (currently tuned with/for Haswell / gcc 5).

02:28 PM GROMACS Task #2488: use MPI non-blocking collectives to overlap pull comm

Having looked at the code, we will need to split @pull_calc_coms()@ and start the non-blocking collective early, prob...

02:00 PM GROMACS Task #2488 (New): use MPI non-blocking collectives to overlap pull comm

MPI non-blockign collectives should allow overlapping the costly collective COM pull communication with compute and i...

04/23/2018

11:13 AM GROMACS Revision 1f866cc5: Fix icc warning in post-submit

icc refuses to understand GMX_UNUSED_VALUE.
Change-Id: Ieca8ad781e6f3bb7908f346a14367dc86ae8b15f

04/21/2018

04:12 PM GROMACS Revision 4960eede: Add post-submit with ARM HPC Toolchain

Using gcc-7 and armclang-18.2.
Change-Id: I0cd310786598b7c980af970849ba0de95b91d2ad

04:12 PM GROMACS Revision 49ca05c7: Tweak PME run mode checks

These should allow compile-time evaluation when mdrun is compiled with
GMX_GPU=OFF.
As the CPU-only build can now op...

04/20/2018

02:49 PM GROMACS Revision ac331ffd: Minor fix for pre-submit matrix docs

Fixed comment to avoid confusion as CMake 3.8 did not introduce any new
CUDA feature that we actually do use (and can...

02:07 PM GROMACS Bug #2470: memory leak in OpenCL runs with

Aleksei Iupinov wrote:
> So I did a 1 rank/16 threads run of NB OpenCL, 96k water box on dev-haswell-gpu01 (with AMD...

04/19/2018

11:37 AM GROMACS Revision 6543a8dd: Move the PME GPU clearing to the end of the step

This places the call to the end of the force-compute next to the nbnxn
output clearing also fixing the cycle counting...