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Olson, Ryan M

Publications and source records attributed to Olson, Ryan M.

A uGNI-Based Asynchronous Message-driven Runtime System for Cray Supercomputers with Gemini Interconnect

Gemini as the network for new Cray XE/XT systems features low latency, high bandwidth and strong scalability. Its hardware support for remote direct memory access enables efficient implementation of the global address space programming languages. Although the Generic Network Interface (GNI) is designed to support message-passing applications, it is still challenging to attain good performance for applications written in alternative programming models, such as the message-driven programming model. In our earlier work we showed that CHARM++, an object-oriented message-driven programming model, scales up to the full Jaguar Cray machine. In this paper, we describe a general and light-weight asynchronous Low-level RunTime System (LRTS) for CHARM+, and its implementation on the uGNI software stack for Cray XE systems. Several techniques are presented to exploit the uGNI capability by reducing memory copy and registration overhead, taking advantage of persistent communication, and improving intra-node communication. Our micro-benchmark results demonstrate that the uGNI-based runtime system outperforms the MPI-based implementation by up to 50% in terms of message latency. For communication intensive applications such as N-Queens, this implementation scales up to 15,360 cores of a Cray XE6 machine and is 70% faster than an MPI-based implementation. In molecular dynamics application NAMD, the performance is also considerably improved by as high as 18%.

Asynchronous message-passing↗

Scalable implementations of accurate excited-state coupled cluster theories: application of high-level methods to porphyrin based systems

The development of reliable tools for excited-state simulations is emerging as an extremely powerful computational chemistry tool for understanding complex processes in the broad class of light harvesting systems and optoelectronic devices. Over the last years we have been developing equation of motion coupled cluster (EOMCC) methods capable of tackling these problems. In this paper we discuss the parallel performance of EOMCC codes which provide accurate description of the excited-state correlation effects. Two aspects are discuss in details: (1) a new algorithm for the iterative EOMCC methods based on the novel task scheduling algorithms, and (2) parallel algorithms for the non-iterative methods describing the effect of triply excited configurations. We demonstrate that the most computationally intensive non-iterative part can take advantage of 210,000 cores of the Cray XT5 system at OLCF. In particular, we demonstrate the importance of non-iterative many-body methods for achieving experimental level of accuracy for several porphyrin-based system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗