Intel® oneAPI Tools: Empowering GROMACS Cross-Architecture Development | Intel Software
13The secret sauce to how GROMACS code can now easily target CPUs + multiple types of accelerators including GPUs - is through oneAPI cross-architecture programming and using advanced software tools. GROMACS is a molecular dynamics package designed for simulations of proteins, lipids, and nucleic acids used to design new drugs. Erik Lindahl, a biophysics professor at the University of Stockholm that works on GROMACS, explains how Intel® oneAPI Tools, such as compilers and libraries helped deliver outstanding performance (all are part of the Intel® oneAPI Base Toolkits). With the Intel® oneAPI HPC Toolkit, you get support for OpenMP which means that you can target multiple cores of CPU sufficiently, and cluster analysis tools that help determine how to improve managing workloads across multiple nodes. His team was able to migrate CUDA code to Data-Parallel C++ using the Intel® DPC Compatibility Tool to create new cross-architecture-ready code. View now to learn more.
Learn more & download Intel oneAPI Toolkits: intel.com/oneAPI-AllToolkits
Learn more about oneAPI: https://software.intel.com/oneapi
Advancing GROMACS Using oneAPI: Open Standards & Performance across Multi-Architectures: https://www.oneapi.io/videos/advancing-gromacs-using-oneapi-open-standards-performance-across-multi-architectures/
GROMACS adopt hipSYCL for future AMD GPU support: https://enccs.se/news/2021/09/gromacs-adopts-hipsycl-for-amd-gpu-support/
Experiences with adding SYCL support to GROMACS: https://www.oneapi.io/event-sessions/experiences-with-adding-sycl-support-to-gromacs/
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Intel® oneAPI Tools: Empowering GROMACS Cross-Architecture Development | Intel Software