Task #2723

Task #2675: bonded CUDA offload task

Update mdrun-performance.rst to clearly express the nature of task

Added by Mark Abraham about 1 year ago. Updated 28 days ago.

Target version:


We now have aspects of both PP and PME tasks that are independently targetable to the GPU for that task, or not (respectively bonded and fft calcs).

It is worth formalizing definition of task vs whatever we call "part of a task", and clarifying how to use things in docs/user-guide/mdrun-performance.rst.

Our current docs are probably both repetitive and unclear, as we have both the docs on command-line options to mdrun (Running :ref:`mdrun <gmx mdrun>` within a single node) including discussion of -gputasks, and more things below (Types of GPU tasks).


#1 Updated by Mark Abraham about 1 year ago

I suggest we have a graphic that shows the components of PP and PME tasks, which will work better than yet more walls of text.

#2 Updated by Paul Bauer 11 months ago

  • Target version changed from 2019 to 2019.1

I guess this can go to 2019.1

#3 Updated by Mark Abraham 10 months ago

  • Assignee set to Joe Jordan

#4 Updated by Paul Bauer 9 months ago

  • Target version changed from 2019.1 to 2019.2

nothing has happened here, bumping to 2019.2

#5 Updated by Paul Bauer 8 months ago

@Joe will you manage to finish this for 2019.2, or should it be re-targeted?

#6 Updated by Joe Jordan 7 months ago

Sorry I will try to get to this soon. Helpful on this front was a conversation Christian and I had with the Scientific Computing dept of a major Pharma company, who expressed doubt that this guide is useful since it does not seem to change much between versions. I will try to find time to do some benchmarking and more clearly express what (modern) best practices are.

#7 Updated by Paul Bauer 7 months ago

  • Target version changed from 2019.2 to 2019.3


#8 Updated by Paul Bauer 6 months ago

@Joe, any chance on an update here?

#9 Updated by Paul Bauer 5 months ago

  • Target version changed from 2019.3 to 2020-beta1

retargeted on 2020

#10 Updated by Paul Bauer about 2 months ago

  • Target version changed from 2020-beta1 to 2020

#11 Updated by Szilárd Páll 28 days ago

Do we have any progress on this? Note that we need to consider new offload capabilities as well.

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