GROMACS development

Today

06:04 PM GROMACS Task #3061: support for Zen2

Here's the /proc/cpuinfo of the new Zen2:
https://www.spec.org/cpu2017/results/res2019q3/cpu2017-20190723-16385.html...

08/20/2019

02:27 AM GROMACS Task #3061: support for Zen2

Szilárd Páll wrote:
> * cmake detection needs tweaks to default to (likely ideal) AVX2_256 on Zen2 (SIMD flag + Vend...

08/19/2019

10:00 PM GROMACS Task #2819 (Resolved): figure out latest clang + native CUDA that works on our hardware

Applied in changeset commit:922e24d552ca18045638ae759f9e739450ac1276.

09:45 PM GROMACS Revision 922e24d5: Bump clang-cuda post-submit compiler/CUDA version

clang 8 + CUDA 10 is the latest working setup
Fixes #2819
Refs #3006
Change-Id: I3dd0bb5c667d2295593178d445260beaf...

09:04 PM GROMACS Revision 2d483d3b: Switch to ARM HPC toolchain v19.2 in post-submit

Refs #3011
Change-Id: Iabba5465651bb8f2715dda372ec8abf930fd85e2

06:21 PM GROMACS Task #3062 (New): add twin cut-off mdrun test

The twin cut-off (rvdw!=rcoulomb) case needs coverage.

05:37 PM GROMACS Task #3061 (New): support for Zen2

TODO:
* cmake detection needs tweaks to default to (likely ideal) AVX2_256 on Zen2 (SIMD flag + Vendor alone won't b...

04:22 PM GROMACS Task #3011: misc upgrades of testing matrices

Szilárd Páll wrote:
> Szilárd Páll wrote:
> > Szilárd Páll wrote:
> > > * ARM HPC stack
> >
> > v19.2 just rele...

03:42 PM GROMACS Revision b3c35087: Work around clang CUDA device code codegen bug

Some of the PME kernels (namely PME spread and solve) get miscompiled
when clang native device code compilation is us...

08/16/2019

12:00 AM GROMACS Revision 15d20434: Fix sim_util.cpp copyright header

c806efa2 added an extra character.
Change-Id: Id8dd7776ad7a38126937f6793a3fc2927cf054ff