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A performance prediction model for the two-dimensional spectrum analysis algorithm of the UltraScan software was developed to aid in the prediction of calculation times on XSEDE supercomputer infrastructure. The efficiency profiles for various analysis types and analysis parameter combinations when used on Lonestar, Trestles and Stampede were determined by mining performance data from past analyses stored in the UltraScan LIMS database. The resulting model was validated against an analytical performance model. The model can be integrated into the existing UltraScan submission infrastructure to provide improved wall time estimates for the XSEDE supercomputer clusters to increase queuing efficiency.
