We present timing and performance numbers for a short-range parallel molecular dynamics (MD) code, SPaSM, that has been rewritten for the heterogeneous Roadrunner supercomputer. Each Roadrunner compute node consists of two AMD Opteron dualcore microprocessors and four PowerXCell 8i enhanced Cell microprocessors, so that there are four MPI ranks per node, each with one Opteron and one Cell. The interatomic forces are computed on the Cells (each with one PPU and eight SPU cores), while the Opterons are used to direct inter-rank communication and perform I/O-heavy periodic analysis, visualization, and checkpointing tasks. The performance measured for our initial implementation of a standard Lennard-Jones pair potential benchmark reached a peak of 369 Tflop/s double-precision floating-point performance on the full Roadrunner system (27.7% of peak), corresponding to 124 MFlop/Watt/s at a price of approximately 3.69 MFlops/dollar. We demonstrate an initial target application, the jetting and ejection of material from a shocked surface.

The Cell Broadband Engine (BE) processor provides the potential to achieve an impressive level of performance for scientific applications. This level of performance can be reached by exploiting several dimensions of parallelism, such as thread-level parallelism using several synergistic processing elements, data streaming parallelism, vector parallelism in the form of 128-bit SIMD operations, and pipeline parallelism by issuing multiple instructions in the same clock cycle. In our exploration to achieve the optimum level of performance for Sweep3D, we have enjoyed many pleasant surprises, such as a very high floating point performance, reaching 64% of the theoretical peak in double precision, and an over all performance speedup ranging from 4.5 times when compared with "heavy iron" processors, up to over 20 times with conventional processors.