CUDA

• Use -DCP2K_USE_ACCEL=CUDA to generally enable support for NVIDIA GPUs

• Specify the GPU type (e.g., -DCP2K_WITH_GPU=P100), possible values are K20X, K40, K80, P100, V100, A100, H100, A40.

• Use -DCP2K_USE_NVHPC=ON when building with the NVHPC kit.

• Use -DCP2K_WITH_GPU_PROFILING to turn on NVIDIA Tools Extensions. It requires to link -lnvToolsExt.

• Link to a BLAS/ScaLAPACK library that accelerates large DGEMMs (e.g., libsci_acc)

• Use -DCP2K_ENABLE_GRID_GPU=OFF to disable the GPU backend of the grid library.

• Use -DCP2K_ENABLE_DBM_GPU=OFF to disable the GPU backend of the sparse tensor library.

• Use -DCP2K_ENABLE_PW_GPU=OFF to disable the GPU backend of FFTs and associated gather/scatter operations.

• Use -DCP2K_DBCSR_USE_CPU_ONLY=ON to disable the GPU backend of DBCSR.