GROMACS development

Today

07:39 PM GROMACS Bug #2211: gmx writes normal output to stderr

Daniel Bepunkt wrote:
> Hello,
>
> I recently noticed that all gmx commands write their output to stderr instead ...

07:23 PM GROMACS Bug #2201 (In Progress): Constraint COM pull forces incorrect with SD integrator

Updating status to reflect Berk's intent to do something that might make it into 2017.

07:22 PM GROMACS Bug #2199 (Closed): continuations can report double the initial temperature

07:22 PM GROMACS Bug #2067: mdrun ignores GPUs being requested if detection fails or is skipped

I don't think it is practical / safe to try to fix this in release 2016.

06/26/2017

12:07 PM GROMACS Bug #2067 (Resolved): mdrun ignores GPUs being requested if detection fails or is skipped

Applied in changeset commit:b9a8c49d8f63a5b6130c944b1bfa5d4dedfd354e.

06/22/2017

10:36 PM GROMACS Revision 73a216c0: Consolidated logic for choosing number of thread-MPI ranks

Noted TODO to handle issue that was always present, but is now
easy to see needs handling.
Added explicit fatal erro...

08:28 PM GROMACS Revision 9cfe710a: Replace misnamed nbnxn_gpu_acceleration_supported

Historically, there were paths that could not run on GPUs, but the
only remaining condition here relates to a path th...

08:14 PM GROMACS Revision b9a8c49d: Consolidate and fix logic for mdrun -nb and -gpuid

Several aspects of task assignment did not work as well as it should.
If gmx mdrun -gpu_id 01 is intended specify th...

06/21/2017

04:24 PM GROMACS Revision 24fc65c9: Reform ngpu variable

This had different interpretations before and after MPI, and you had
to read the MPI call to work out the meaning. M...

02:06 PM GROMACS Revision 4d8f4fe5: Remove bUserSetGpuIds field

This is only used for a short time during setup, so might be better as
a temporary variable, rather than a field of a...