Scalable molecular dynamics with NAMD on the IBM Blue Gene/L system

dynamics with NAMD on the IBM Blue Gene/L system S. Kumar C. Huang G. Zheng E. Bohm A. Bhatele J. C. Phillips H. Yu L. V. Kalé NAMD (nanoscale molecular dynamics) is a production molecular dynamics (MD) application for biomolecular simulations that include assemblages of proteins, cell membranes, and water molecules. In a biomolecular simulation, the problem size is fixed and a large number of iterations must be executed in order to understand interesting biological phenomena. Hence, we need MD applications to scale to thousands of processors, even though the individual timestep on one processor is quite small. NAMD has demonstrated its performance on several parallel computer architectures. In this paper, we present various compiler optimization techniques that use single-instruction, multiple-data (SIMD) instructions to obtain good sequential performance with NAMD on the embedded IBM PowerPCt 440 processor core. We also present several techniques to scale the NAMD application to 20,480 nodes of the IBM Blue Gene/Le (BG/L) system. These techniques include topology-specific optimizations to localize communication, new messaging protocols that are optimized for the BG/L torus, topology-aware load balancing, and overlap of computation and communication. We also present performance results of various molecular systems with sizes ranging from 5,570 to 327,506 atoms.