Migrating Molecular Docking to oneAPI: the AutoDock-GPU Case Study

In this talk, we present our experiences migrating AutoDock-GPU, a widely-used molecular docking application to oneAPI. We discuss our experiences migrating from CUDA to SYCL by leveraging the Intel® DPC++ Compatibility Tool released as part of oneAPI. Our focus is on 1) the usage of the automated source-code migration tool, 2) the manual code refinements for functional correctness and performance optimization, and 3) the comparison of the performance achieved on high-end GPUs, including the recently launched Intel® Data Center Max 1550 device.


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