研究・研究者
研究会・セミナー
| 演 題 | 「Algorithms and Software for Quantum Chemistry at Petascale and Beyond」 |
|---|---|
| 日 時 | 2013年01月30日(水) 16:00 |
| 講演者 | Dr. Jeff Hammond (Assistant Computational Scientist, Leadership Computing Facility, Argonne National Laboratory) |
| 場 所 | 分子研 研究棟201号室 |
| 概 要 |
Quantum chemistry faces many challenges on petascale supercomputers due to a changing landscape of processing architecture and the enormous scale of these systems. Over the past 10 years, systems have grown in size by a factor of a thousand in some cases and within a node there is significantly more parallelism. This talk will start by considering the NWChem software package and it's coupled-cluster (CC) codes, which are scalable to 100,000 cores on Cray supercomputers and have rich scientific capability. From here, we consider three research projects to develop new coupled-cluster algorithms for modern supercomputers. The first of these is the development of CC for GPUs, where we observe approximately an order-of-magnitude speedup with respect to existing codes for CCSD at workstation scale. The second project is a complete redesign of tensor contraction algorithms using novel techniques from dense linear algebra. This completely eliminates load-imbalance and allows for topology-aware mapping on systems with torus interconnects (e.g. Blue Gene and ""K""). Finally, we demonstrate how inspector-executor techniques can be used to eliminate dynamic task scheduling in NWChem CC codes, which can lead to a substantial reduction in time-to-solution. |
| お問合せ先 | 柳井 毅 |
