G.2 Prerequisites

The CUDA Toolkit package is needed to enable GPU acceleration in FHI-aims. Supplied by NVIDIA, CUDA may be downloaded free of charge at https://developer.nvidia.com/cuda-toolkit. It is recommended to use the NVIDIA Multi-Process Service (MPS, see https://docs.nvidia.com/deploy/pdf/CUDA_Multi_Process_Service_Overview.pdf).

The GPU acceleration in FHI-aims requires at least CUDA versions 10.1.