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Tensor Core enabled for mixed precision on GPUs that allow it #206

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@allaffa allaffa commented Dec 13, 2023

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@allaffa allaffa added the enhancement New feature or request label Dec 13, 2023
@allaffa allaffa self-assigned this Dec 13, 2023
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I ran a few test runs using qm9 on Frontier. I found the following related to this AMP feature (Automatic Mixed Precision):

  • (Almost) no speed up in time: it may differ by cases but at least in the qm9 case the wallclock time reduction was very very small.
  • But, memory saving was obvious: 114 MB with AMP vs 180 MB without AMP
  • Numeric artifacts can occur with AMP. I.e., we don't get same numbers with AMP and without AMP. Here are the loss plots:
    image

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We may need to make this feature optional as it changes the accuracy or losses.

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allaffa commented Dec 18, 2023

We may need to make this feature optional as it changes the accuracy or losses.

@jychoi-hpc I agree. The differences between full precision and mixed-precision seem to be drastic, even for a relatively simple dataset like QM9

@allaffa allaffa mentioned this pull request Apr 9, 2024
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