GROMACS development

12/11/2018

06:19 AM GROMACS Task #2796: clarify what mdrun -cpt means

Berk Hess wrote:
> That is intended, I would think. The documentation says you have to set -cpi -1 to turn it off, s...

12/10/2018

01:16 PM GROMACS Bug #2798: Default mpi rank number fails when there are 16 cores and 3 gpus

15 got chosen because it has a factor of three, but we should probably work on such code to permit three ranks of 5, ...

01:07 PM GROMACS Task #2797: document whether fourier-nx/y/z mdp options disable PME tuning

Ok, good to know. However I think we should still document all of the mdp options that by default aren't necessarily ...

10:30 AM GROMACS Bug #2794 (Resolved): Release build fails in PDB2GMX google tests

Applied in changeset commit:515ea06d57e784f186c236b537be6fca2d5f30f8.

10:24 AM GROMACS Revision 515ea06d: Make only mdrun report process ID

Recent change 367d003106 changed where mdrun reported the process ID,
but in so doing changed various tools to also r...

06:53 AM GROMACS Task #2797 (Rejected): document whether fourier-nx/y/z mdp options disable PME tuning

These options override the fourierspacing mdp options, so I assume they should disable PME tuning. We should test tha...

04:42 AM GROMACS Task #2796 (New): clarify what mdrun -cpt means

For about a decade, mdrun has written a checkpoint every step when the period is set to 0. If that is intended, we sh...

04:15 AM GROMACS Bug #2783 (Closed): PDF reference manual suggestions

04:15 AM GROMACS Bug #2783 (Resolved): PDF reference manual suggestions

03:15 AM GROMACS Task #2629: stablise testing matrices for GROMACS 2019

Szilárd Páll wrote:
> Paul Bauer wrote:
> > How much is left to do here?
>
> AFAIK:
> - there are gcc 8 warning...