High Performance 3D Convolution for Protein Docking on IBM Blue Gene

摘要

We have developed a high performance 3D convolution library for Protein Docking on IBM Blue Gene. The algorithm is designed to exploit slight locality of memory access in 3D-FFT by making full use of a cache memory structure. The 1D-FFT used in the 3D convolution is optimized for PowerPC 440 FP2 processors. The number of SIMOMD instructions is minimized by simultaneous computation of two 1D-FFTs. The high performance 3D convolution library achieves up to 2.16 Gflops (38.6% of peak) per node. The total performance of a shape complementarity search is estimated at 7 Tflops with the 4-rack Blue Gene system (4096 nodes).