GROMACS development

03/04/2020

10:35 PM GROMACS Task #3297: Require gcc > 5

FYI: Based on discussions on Twitter, the Fujitsu compilers for A64fx/Fugaku are currently based on clang 7.1.0, whic...

03/01/2020

02:05 PM GROMACS Task #3252: Remove support for 32 bit architectures

My first hunch was that it was overly aggressive, but realistically:
* I can't imagine any new CPU architecture ap...

01:59 PM GROMACS Feature #3242: Please do not remove the -nsteps flag

If we take a step back, I strongly agree with Eric's first comment that our reason for wanting to remove it is that i...

01:37 PM GROMACS Bug #3304: Failure in Log Output for Expanded Ensemble Weights using Simulated Tempering in GROMACS 2019.5

Michael, will you look at this?

01:36 PM GROMACS Feature #3298: start early PP work for first dimension of halo exchange

Suggest postponing this to until we have a proper framework to describe dependencies and tasks, rather than adding it...

01:34 PM GROMACS Bug #3292: task assignment report missing GPU update

Although Artem might already have a fix, remember that we also have a clear policy we should ONLY patch actual bugs i...

01:26 PM GROMACS Task #3275: Document Gitlab CI instead of Jenkins and releng

My plan is that we should stick entirely to Gitlab's default docs for the overall infrastructure (which is far better...

01:23 PM GROMACS Task #3279: Provide more advice for building client software

While I see how it could be useful, the problem is that it is yet another addition to our already quite complex build...

01:16 PM GROMACS Feature #3283 (Resolved): Support for the string method with swarms of trajectories in GROMACS

I think this is effectively a duplicate feature of the work on colvar support, so I'll resolve this entry for now to ...

01:11 PM GROMACS Task #3365: consider making GPU bonded work independent from nonbonded

This sounds like something we should enable as part of a larger task-oriented execution framework rather than introdu...