GROMACS development

12/14/2018

11:45 AM GROMACS Task #2685 (Resolved): tweak jenkins post-submit test to use ARMPL for FFTs

Applied in changeset commit:529c45b3387160cf886458a6b42c75bb861de853.

11:36 AM GROMACS Revision 529c45b3: Enable ARMPL in the armclang build

Fixes #2685
Change-Id: I1827c1c55e533bd7ff82b452d77143cb6d04cc01

12/13/2018

04:54 PM GROMACS Revision ed89b829: Avoid spurious timing in bonded GPU launch subcounter

Change-Id: I09d9e6bf1b61b9578b0a39b7e0d21ac63f865057

04:35 PM GROMACS Bug #2788: PME will not run on AMD GPU with NVidia GPU present

Affected version must be 2019-beta3, right? I suggest we target this for final 2019.

11:30 AM GROMACS Bug #2726 (Resolved): FP exception in cufft 7.0

Applied in changeset commit:c47fc09c3a782b0934408b792e963b57b676e744.

11:17 AM GROMACS Revision c47fc09c: Document the FP exception in cuFFT 7.0

To document known issues relevant for developers, a new section is added
to the dev guide.
As a a first entry, this c...

12/12/2018

07:48 PM GROMACS Bug #2807 (New): single-rank run reports intra simulation communication

The log file contains the following message:
While the run is a single-rank run so there is no communication at all.

05:52 PM GROMACS Feature #2806 (New): SIMD algorithms for ARM SVE // nobnonded cluster and otheres

The ARM SVE instruction set presents both challenges and opportunities for expressing the nonbonded algorithm. To tac...

04:23 PM GROMACS Bug #2801: MdrunTests segfault with intel compilers+mpi and AVX_512

Indeed, it might be a compiler bug.
Can you try a couple of things:
- try -O2, -O1, and -O0 to see whether the cr...

04:18 PM GROMACS Bug #2803: segmentation fault in LINCS

Berk Hess wrote:
> ms is only used during LINCS warnings. You don't get those more often, or do you?
NO, I've nev...