GROMACS development

11/13/2019

01:11 PM GROMACS Revision 536052b4: Updated physical constants to CODATA 2018

Only minor changes, but we should stay current.
Updated reference data and reset some test tolerances.
Change-Id: I...

11/06/2019

06:25 PM GROMACS Feature #3177: Spack package management support

As long as we have a volunteer maintainer it sounds great. But we do need someone who will check it regularly to avoi...

05:45 PM GROMACS Bug #3199: mac OS Catalina segmentation fault

Applied in changeset commit:b68d25f64a84a200b75a895af9c5887ce4a149bc.

05:45 PM GROMACS Bug #3199 (Resolved): mac OS Catalina segmentation fault

Applied in changeset commit:2d92af684330b033fa2508f3558f138e379a2b42.

02:22 PM GROMACS Revision b68d25f6: Work around broken Apple compilers in Mac OS 10.15

The Xcode compiler in Mac OS Catalina checks and enforces
stack alignment by default, but embarrasingly enough the
C ...

02:02 PM GROMACS Bug #3199 (Fix uploaded): mac OS Catalina segmentation fault

Workaround added for release-2019 in https://gerrit.gromacs.org/c/gromacs/+/14145 , which will also be pulled into ma...

02:00 PM GROMACS Revision 2d92af68: Work around broken Apple compilers in Mac OS 10.15

The Xcode compiler in Mac OS Catalina checks and enforces
stack alignment by default, but embarrasingly enough the
C ...

12:24 PM GROMACS Bug #3199 (Resolved): mac OS Catalina segmentation fault

This is not a GROMACS bug, but due to Apple first deciding to enable strict stack checking for 16-byte-alignment by d...

09/13/2019

10:43 PM GROMACS Revision 0519bcf8: Add rounding correction to unsafe simd exp tests too

This was already present for the safe-version tests,
but when modifying the test limits of the unsafe version
we need...

08:25 PM GROMACS Revision 5837f1c9: Fix clang tidy warnings in SIMD code

Replace integer division and asserting it is
evenly divisible with using the divided constant
and multiplication to a...