GROMACS development

12/10/2018

04:50 AM GROMACS Revision 1b1abdba: Failproof signal conversion

When introducing the signal handlers, we decided to use scoped enums to
define the different simulation signals (chan...

11/07/2018

05:21 PM GROMACS Bug #2417: Physical validation tests fail with default installation

Which version did you observe the problem with? 2018.1? Any other?

04:25 PM GROMACS Bug #2417: Physical validation tests fail with default installation

Yes, I can't reproduce it with release-2019 either. I would still like to move to a newer version of the package (and...

10/30/2018

11:38 PM GROMACS Bug #2718: Several issues with Velocity Verlet and nstcalcenergy>1

Mark Abraham wrote:
> @Pascal Are there ways to use the ensemble validation machinery on such cases?
Depends what...

09/26/2018

01:12 AM GROMACS Revision f7ba25f7: (Re-)fix typo in DD load balancing printing

Seems I42dcb3e5a8fa64f80cf480f4838a9f7fa70e03cd got lost in
Id3fcf6594b6f97129c72fe6f44c54d5c20afa11d. This patch res...

09/25/2018

08:35 AM GROMACS Revision 7687fffc: Remove obsolete braces in do_md()

In I17c9ae4c1c88bdb328e17e75fec55a558613cff0, we removed the rerun
functionality from do_md(), but left a pair of bra...

08:33 AM GROMACS Revision 11c0af7b: Remove rerun from do_md

As the rerun functionality is handled in a separate function now, this
commit removes rerun from do_md.
refs #1868
...

07:32 AM GROMACS Revision c52e6838: Remove unnecessary functionality from do_rerun

As discussed in task #1868, the rerun functionality gets reduced to essentially
"take a configuration and calculate f...

02:37 AM GROMACS Revision 8270c604: Prepare rerun commit

In Task #1868, we will break out rerun from the do_md code. This
results in new files, rerun.{h,cpp}, containing a do...

09/24/2018

01:32 AM GROMACS Bug #2649: Virial calculation necessary for correct energy calculation on GPU

Berk Hess wrote:
> I looks to me like the issue is on line 910 of sim_util.cpp:
> pmeFlags |= (flags & GMX_FORC...