GROMACS development

09/22/2019

11:15 AM GROMACS Revision 9b682479: Disable GPU update/constraints when neither PME nor buffer ops are offloaded.

Using the GPU-version of update makes sense if forces are already on the GPU,
i.e. if at least:
1. PME is on the GPU ...

09/12/2019

05:07 PM GROMACS Revision d74fb649: Change PaddedVector to PaddedHostVector for force CPU buffer

The difference between PaddedVector and PaddedHostVector is that
in the builds where CUDA is available, cudaMalloc is...

09/11/2019

11:04 PM GROMACS Revision 62abb664: Fix for the post-submit failure

Commit 21abdb3 introduced several "unused variable" warning
in the post-submit matrix. This fixes the issue.
Change-...

10:53 PM GROMACS Revision 873bf080: Decouple GPU force buffer management from buffer ops in NBNXM

When GPU-side buffer operations are used, the total forces on the
device are accumulated in NBNXM module in the local...

06:35 PM GROMACS Revision c69e061d: Decouple coordinates buffer management from buffer ops in NBNXM

To make transition to the new device-side state propagator data
manager easier, the copy and plain buffers management...

06:35 PM GROMACS Revision 21abdb3c: Reorganize PME code:

1. Split H2D copy and spread launch
2. Add getter for the padding, required in coordinates buffer
3. Add the getter f...

09/10/2019

11:01 PM GROMACS Revision 22167aee: Making DeviceBuffer availible in non-GPU builds

Having DeviceBuffer availible in host-side code in all builds
allows to avoid passing the void-pointers for the devic...

09/04/2019

01:47 PM GROMACS Task #2053: refine notation in GPU code

Mark Abraham wrote:
> Artem Zhmurov wrote:
> > Update for the naming convention for these variables for d_<bufferNa...

09/03/2019

08:25 AM GROMACS Wiki edit: Integration_planning_for_GROMACS_2020_GPU_features (#7)

06:49 AM GROMACS Revision 7ddb7204: Add Parrinello-Rahman pressure coupling to CUDA Leap-Frog integrator

Parrinello-Rahman isotropic pressure coupling scheme is now
added to CUDA version of the Leap-Frog integrator. The
Le...