GROMACS 2023 Released With Better SYCL For Intel / AMD / NVIDIA

Written by Michael Larabel in Free Software on 8 February 2023 at 05:37 AM EST. 5 Comments
GROMACS as the widely-used molecular dynamics software issued its stable v2023 release this week with improved GPU support via SYCL.

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
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