Portability¶
Added support to compile GROMACS using AMD HIP as GPU backend¶
It is now possible to use AMD HIP directly as the GPU backend to run simulations on AMD devices. For now only the NBNxM kernels are can be offloaded to the device using this backend.
Added support for the oneMKL interface library for GPU FFTs¶
This enables cross-vendor support for GPU FFTs to the GROMACS SYCL backend. Either cuFFT or rocFFT can now be used with Intel DPC++ and Codeplay’s plugins for NVIDIA and AMD GPUs.
Update of required CMake version¶
Updated required CMake version to 3.28