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Task #2724

Task #2675: bonded CUDA offload task

Clean up organization of bonded cuda module

Added by Mark Abraham 19 days ago. Updated 18 days ago.

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core library
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Description

At https://gerrit.gromacs.org/#/c/8597/ patch set 4, Szilard noted

As discussed offline, this is not so much coordination, but more ownership / inclusion of the data structure in source files that have nothing to do with most of the data members of this struct.

The only thing that happens outside of the bonded GPU module is the creation of the host-side iList. > This could be done by moving the ownership of that data and passing the generated list to the bonded_gpu_init() -- much like the pair search generated the pair list that gets passed to the GPU module for initialization of the device-side pair list -- or alternatively using a getter in assign_bondeds_to_gpu().

src/gromacs/mdlib/forcerec.cpp PS3, Line 3084:
As discussed offline, the allocation/init of gpuBondedLists could be moved into the init call here

Line 3132:
This seems better suited for a bonded_gpu_free() function i nthe bonded_gpu module -- which would allow avoiding to expose the declaration of GpuBondedLists.

I agree that there are some structural aspects that may be worth fixing in 2019 version. I have code for a flavour of unique_ptr that can have a custom deleter that I think will enable resolving some of these. Will consider the rest also.

History

#1 Updated by Mark Abraham 19 days ago

  • Description updated (diff)

#2 Updated by Gerrit Code Review Bot 19 days ago

Gerrit received a related patchset '1' for Issue #2724.
Uploader: Mark Abraham ()
Change-Id: gromacs~release-2019~Ie59b790c54170692b0221f5eb3812643ba6f61d6
Gerrit URL: https://gerrit.gromacs.org/8641

#3 Updated by Mark Abraham 19 days ago

I made some follow-up comments in context at https://gerrit.gromacs.org/#/c/8597/4

#4 Updated by Gerrit Code Review Bot 18 days ago

Gerrit received a related patchset '1' for Issue #2724.
Uploader: Mark Abraham ()
Change-Id: gromacs~release-2019~I612d8f0f973e6cfcc33a8176ba9f2525297542c4
Gerrit URL: https://gerrit.gromacs.org/8643

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