GROMACS development

01/07/2020

07:24 AM GROMACS Bug #3280: webpage target does not build with doxygen 1.8.16

Certainly, tree attached. doxygen 1.8.5 was released in 2013, and it appears that CentOS 7 is the only common platfo...

07:05 AM GROMACS Task #3205: address Debian experimental issues

With the 2020 release, I think this can be closed; builds are successful on all Debian release architectures so far. ...

01/03/2020

08:08 PM GROMACS Bug #3280: webpage target does not build with doxygen 1.8.16

Also fails with 1.8.17.

01/02/2020

08:37 PM GROMACS Bug #3280 (Closed): webpage target does not build with doxygen 1.8.16

With doxygen 1.8.16, the "make webpage" target fails:...

12/21/2019

06:17 AM GROMACS Task #3205: address Debian experimental issues

With -rc1 on i386, I still get the error unless changing the #pragma fix at src/gromacs/listed_forces/bonded.cpp:899 ...

12/07/2019

01:55 AM GROMACS Task #3205: address Debian experimental issues

Mark Abraham wrote:
> Thanks. Hopefully https://gerrit.gromacs.org/c/gromacs/+/14658 is an effective work around
...

12/05/2019

11:44 PM GROMACS Task #3205: address Debian experimental issues

Buggy code generation at higher optimization levels does indeed seem to be the culprit.
* Default compiler options a...

05:45 AM GROMACS Task #3205: address Debian experimental issues

My local builds give identical results to Szilárd's, except that MdrunRerunFreeEnergyTest.WithinTolerances passed wit...

11/25/2019

04:14 AM GROMACS Task #3205: address Debian experimental issues

beta2 + the three patches Mark listed does a little better across architectures, though it uncovers a new problem on ...

07/15/2016

11:41 PM GROMACS Bug #2008 (Closed): -msse2 not passed to compiler flags with -DGMX_SIMD=SSE2

The -msse2 compiler flag is not properly passed down when specifying GMX_SIMD=SSE2, due to two missing lines in commi...