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When performing relaxation calculations using single precision, the GPU memory usage keeps increasing #4411

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kogareru1z opened this issue Jun 17, 2024 · 2 comments · Fixed by #4492
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Bugs Bugs that only solvable with sufficient knowledge of DFT

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@kogareru1z
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Describe the bug

When using the RTX 4090 for single precision calculations, the GPU memory usage increases continuously with each iteration, eventually leading to an out-of-memory error. However, this issue does not occur when using double precision.
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Expected behavior

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To Reproduce

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@WHUweiqingzhou
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@denghuilu and @haozhihan, could you have a look?

@denghuilu denghuilu self-assigned this Jun 18, 2024
@kogareru1z
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Is there any solution?

@mohanchen mohanchen added the Bugs Bugs that only solvable with sufficient knowledge of DFT label Jun 27, 2024
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