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LOCATION:Foyer 2nd Floor
DTSTART;TZID=Europe/Stockholm:20220628T090000
DTEND;TZID=Europe/Stockholm:20220628T110000
UID:submissions.pasc-conference.org_PASC22_sess181_pos133@linklings.com
SUMMARY:P20 - Progress Towards Extending GPU Support in GROMACS with SYCL
DESCRIPTION:Poster\n\nP20 - Progress Towards Extending GPU Support in GROM
 ACS with SYCL\n\nAlekseenko\n\nGROMACS is an open-source, widely-used mole
 cular dynamics package delivering high-performance, scalable biomolecular 
 simulations on a wide range of hardware and software platforms. GROMACS co
 nsists of almost half a million lines of C++ code, and supports different 
 CPU architecture, different SIMD instruction sets via a unified interface,
  and offload to GPUs by the three major vendors: NVIDIA, AMD, and Intel. S
 tarting with GROMACS 2021, we started adding SYCL GPU offloading support, 
 alongside existing CUDA and OpenCL, to have a unified, portable, and perfo
 rmant acceleration layer harmonized with the rest of our C++17 codebase. I
 n GROMACS 2022, the SYCL code supports most of the GPU offloading features
 . We present the achieved results and discuss the challenges encountered w
 hen porting the mature and highly-optimized codebase to the new GPU framew
 ork and the decisions made to balance the code maintainability and portabi
 lity, including performance portability.
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