GROMACS development

01/22/2020

11:49 AM GROMACS Feature #2885 (Closed): CUDA version of LINCS

Initial implementation and integration are done. Possible improvements moved to #3114.

11:46 AM GROMACS Feature #2886 (Closed): CUDA version of SETTLE

Initial implementation and integration is done. All the possible improvements moved to #3114.

11:41 AM GROMACS Feature #2888 (Closed): CUDA Update and Constraints module

The initial CUDA implementation of update-constraints is done. Further improvements are listed in #3114

09:51 AM GROMACS Task #3318 (In Progress): Use wrappers for the GPU buffer copy/allocations

09:44 AM GROMACS Task #3322 (Accepted): Add reallocate(...) function that does not care about the contents of the buffer

09:43 AM GROMACS Task #3321 (Accepted): Add D2D wrapper

09:43 AM GROMACS Task #3320 (In Progress): Remove duplicating D2H/H2D wrappers in NBNXM

09:42 AM GROMACS Task #3319 (In Progress): Use DeviceBuffer instead of native GPU types in NBNXM

09:42 AM GROMACS Task #3318 (Accepted): Use wrappers for the GPU buffer copy/allocations

09:41 AM GROMACS Task #3313 (Accepted): Introduce and use opaque types for the DeviceStream and DeviceContext