369 TFlop/s molecular dynamics simulations on the Roadrunner general-purpose heterogeneous supercomputer
- Los Alamos National Laboratory
- IBM CORPORATION
The authors 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 dual-core 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. They demonstrate an initial target application, the jetting and ejection of material from a shocked surface.
- Research Organization:
- Los Alamos National Laboratory (LANL)
- Sponsoring Organization:
- DOE
- DOE Contract Number:
- AC52-06NA25396
- OSTI ID:
- 964971
- Report Number(s):
- LA-UR-08-05539; LA-UR-08-5539
- Country of Publication:
- United States
- Language:
- English
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