GROMACS development

Today

07:42 PM GROMACS Revision a0c0503d: Add D2H copies for the checkpointing

If the update is offloaded, the current coordinates and velocities
are stored on the device and have to be copied for...

07:42 PM GROMACS Revision 4d121e0e: Move the copy of the velocities for the output closer to the output

The D2H copy of velocities is split into two calls, one of which is
moved closer to the output, where it is consumed....

11/19/2019

02:56 PM GROMACS Revision 0b7ffe4f: Fix icc-19 warning in nightly matrix

The nessesity of having the default return statement after the
if-else constructions depended on the #ifdef statement...

11/18/2019

06:04 PM GROMACS Task #3207 (New): Ad cycle counting to StatePropagatorDataGpu

The time spent on H2D and D2H copy in StatePropagatorDataGpu needs accounting, which require introducing the cycle co...

11/15/2019

10:39 AM GROMACS Revision a2de1f51: Removing code duplications in StatePropagatorDataGpu

The assertions on the correct locality and existence of the
CommandStream are moved into the general copy functions, ...

11/13/2019

01:10 PM GROMACS Revision abab855f: Use same matrix for Parrinello-Rahman and Berendsen coordinates scaling

Currently, Parrinello-Rahman uses the matrix created in the md.cpp,
whereas it is created when needed internally for ...

10/31/2019

08:16 AM GROMACS Revision 7f2e8636: Remove excessive H2D and D2H copies of forces when update is offloaded

Forces are copied H2D only on steps when force buffer ops is not
offloaded to the GPU (e.g. steps when virials are co...

10/29/2019

07:13 PM GROMACS Revision c67cf55b: Disable GPU update when coordinates swapping is enabled

The coordinates swap is done on the CPU, which would require
additional D2H and H2D copies if the update is offloaded...

10:54 AM GROMACS Revision 6e01b028: Switch the GPU buffer ops on when update is on GPU

The update is supported on the GPU only when buffer ops are also
offloaded. This changes the behavior from requiring ...

10/28/2019

11:34 PM GROMACS Bug #3182: pressure coupling buggy with GPU update

Potential fix: https://gerrit.gromacs.org/#/c/gromacs/+/13959/