GPU hardware requirements

pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

GNU General Public License v3.0

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GPU hardware requirements #65

Closed sef43 closed 8 months ago

sef43 commented 9 months ago

Hello can you specify what GPUs this will work on? I get a CUDA Error of gen grids: no kernel image is available for execution on the device when running on a 1080 but with everything the same it works on a RTX3090

wxj6000 commented 9 months ago

The package was compiled for Volta cards and later. Old cards (Pascal and before) are not supported. Adding the support for Pascal cards or specifying is a good suggestion.

sunqm commented 9 months ago

The pip wheel does not support older cards. You can compile the library for your card locally, with the compiling option -DCUDA_ARCHITECTURES=60 . See https://github.com/pyscf/gpu4pyscf/blob/master/gpu4pyscf/lib/CMakeLists.txt#L27 . This will add the binary code for old cuda architecture.