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GROMACS 2023 Released With Better SYCL For Intel / AMD / NVIDIA
Most significant to the GROMACS 2023 feature release is improving its SYCL implementation that provides production-rated support not only for Intel Arc Graphics but also AMD Radeon graphics with ROCm + hipSYCL. There is also non-production-rated NVIDIA SYCL support as an alternative to GROMACS' CUDA support.
The SYCL improvements with GROMACS 2023 are aplenty with now implementing more GPU offloading features, support for direct GPU-GPU communication, RDNA support added to the AMD support, and SYCL optimizations for "important" HPC platforms.
GROMACS 2023 also adds NVIDIA CUDA Graph support, Apple M1/M2 GPUs are now supported via the OpenCL GPU back-end, and various other improvements to this molecular dynamics package.
Downloads and more details on the GROMACS 2023 release via gromacs.org.