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Remove unified memory #1

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Remove unified memory #1

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wxj6000
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@wxj6000 wxj6000 commented Aug 22, 2024

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wxj6000 commented Aug 23, 2024

@susilehtola This PR tries to remove the usage of unified memory in libxc. I made this changes for two reasons

  • Unified memory is not support by all the CUDA platforms. Some platforms such as windows/WSL or hypervisor disable certain or all supports of unified memory. That leads to unexpected errors.
  • Unified memory introduces significant overhead.

Here are the related issues in GPU4PySCF
pyscf/gpu4pyscf#195
pyscf/gpu4pyscf#188
and possibly related issues in libxc
https://gitlab.com/libxc/libxc/-/issues/474
https://gitlab.com/libxc/libxc/-/issues/438

@susilehtola
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I think you meant to file a pull request against libxc.

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wxj6000 commented Nov 19, 2024

@susilehtola Right. Since there are some changes in data structure and functional kernels, I wanted to have your early evaluation.

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The change history is also junk, please rebase to libxc devel branch.

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