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Provide a collapsed implementation of all pairs #3

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merged 5 commits into from
Jun 24, 2024

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gonzalobg
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This PR provides a collapsed implementation of the all pairs algorithm, processing one interaction per thread.
The interactions are accumulated using atomics, and we avoid having to reset the vector by using the thread assigned to the diagonal interaction to subtract the old acceleration.

On GPUs, the throughput of collapsed all-pairs is 3.3x higher than of all-pairs.
On CPUs, the throughput of collapsed all-pairs is 20x lower than of all-pairs.

limefax

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Other than comments LGTM

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@limefax limefax added the Draft label Jun 19, 2024
@gonzalobg
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@limefax let me know what you think :)

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These last two commits fix some of the issues you raised in #5:

  • support for multicore failing
  • CTAD not available in clang for atomic_ref

@limefax limefax removed the Draft label Jun 24, 2024
@limefax limefax merged commit 2ff85c5 into UoB-HPC:main Jun 24, 2024
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2 participants