Gpu Computing In Xafs

Modern graphics processing units (GPUs) are powerful parallel computers. Porting the mathematically intense, parallelizable algorithms of XAFS to run on GPUs should expand the scale of tractable XAFS calculations. Part of a time-limiting subroutine in FEFF 8.4 (fms) was converted to run on a GPU, showing significant performance gains. With parallel CPUs sharing GPU resources, the runtime of the modules calling fms should accelerate by one or two orders of magnitude versus a single-threaded CPU process (at least for large atomic clusters,). New or existing XAFS algorithms and programs (e. g. FEFF 9) should show similar acceleration when ported to GPUs, as long as they meet certain criteria (outlined in detail).