GROMACS development

04/18/2019

02:21 PM GROMACS Revision ed7946e2: Fix warnings & consolidate declarations

- Unused variables warnings with cuda 10.1
- Early declaration of kernel pointers eliminated
Change-Id: I7c8ca06322a...

04/16/2019

10:17 PM GROMACS Revision 90c46cc5: Move functions operating on enerdata out of force.cpp

Change-Id: I20165ac5b2a34fcb80db8c7624adb57b4b542df6

05:17 PM GROMACS Revision a4460dbd: Remove "coarse load balancing vars" from forcerec

Legacy timing code dropped during cleanup.
Change-Id: I4a3d0f69d926973c6269df15eea8b448539c54d4

01:50 PM GROMACS Revision 2d983f41: Group scheme related cleanup

Removed:
- SR force calculation invocation
- LR correction invocations
- SR free energy component accumulation
Minor...

11:51 AM GROMACS Revision 6dd04840: Remove Group scheme neighbor search wrapper

Change-Id: Id89aa1b7b38c918a120385d4f1a2c7bdba82fa7b

11:21 AM GROMACS Task #2793: update performance checklist

Mark Abraham wrote:
> Szilárd Páll wrote:
> > Include notes on:
> > * building with AVX512 is often more performan...

04/15/2019

05:42 PM GROMACS Revision 1d583444: Add user guide note on AVX512 throttle in GPU runs

Refs #2793
Change-Id: I161f5b92a8a34989ecc1d49410033f9ea8f91164

12:09 PM GROMACS Task #2793 (Resolved): update performance checklist

04/11/2019

09:36 PM GROMACS Bug #2762: GPU isue with Ubuntu 18.04 / glibc 2.27 (?) and CUDA 9.2/10

Jonathan Vincent wrote:
> Note this is not specifically related to CUDA. I have seen similar problems (e.g. Gromacs ...

04:30 PM GROMACS Bug #2762 (In Progress): GPU isue with Ubuntu 18.04 / glibc 2.27 (?) and CUDA 9.2/10

Based on the feedback from Jon Vincent on the users' list, this _seems_ to be a compatibility issue between some at t...