gpu4pyscf
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Out of shared memory for J-engine
Some of CUDA kernel functions for MD J engine use shared memory more than 64 KB. Some Nvidia GPUs (even modern ones, such as CC 7.5) still only have 64 KB shared memory per SM. When J engine is used, it will raise invalid argument in the kernel launch.
https://docs.nvidia.com/cuda/cuda-c-programming-guide/#features-and-technical-specifications-technical-specifications-per-compute-capability