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Numerical inaccuracies on consumer grade GPUs

Open mikovtun opened this issue 1 year ago • 0 comments

Running the test suite on device (#91) fails for the H3 test system (GKS GGA) when running on an NVIDIA RTX 3060 because the calculated VXCx and VXCy norms differ from the CPU calculations by about 1e-7. This failure does not occur on the professional line of cards (tested on A100, L40, and A40). The likely cause is a different implementation of the rsqrt call between the RTX and professional cards.

This is the first time different GPUs have caused a non-negligible difference in calculations, which this issue serves to document. While consumer cards can be used (with caution), they are not the intended hardware to be used with GauXC.

mikovtun avatar Jul 08 '24 22:07 mikovtun