Evaluating the performance of legacy applications on emerging parallel architectures

The gap between a supercomputer's theoretical maximum (\peak") oatingpoint performance and that actually achieved by applications has grown wider over time. Today, a typical scientific application achieves only 5{20% of any given machine's peak processing capability, and this gap leaves room for significant improvements in execution times. This problem is most pronounced for modern \accelerator" architectures { collections of hundreds of simple, low-clocked cores capable of executing the same instruction on dozens of pieces of data simultaneously. This is a significant change from the low number of high-clocked cores found in traditional CPUs, and effective utilisation of accelerators typically requires extensive code and algorithmic changes. In many cases, the best way in which to map a parallel workload to these new architectures is unclear. The principle focus of the work presented in this thesis is the evaluation of emerging parallel architectures (specifically, modern CPUs, GPUs and Intel MIC) for two benchmark codes { the LU benchmark from the NAS Parallel Benchmark Suite and Sandia's miniMD benchmark { which exhibit complex parallel behaviours that are representative of many scientific applications. Using combinations of low-level intrinsic functions, OpenMP, CUDA and MPI, we demonstrate performance improvements of up to 7x for these workloads. We also detail a code development methodology that permits application developers to target multiple architecture types without maintaining completely separate implementations for each platform. Using OpenCL, we develop performance portable implementations of the LU and miniMD benchmarks that are faster than the original codes, and at most 2x slower than versions highly-tuned for particular hardware. Finally, we demonstrate the importance of evaluating architectures at scale (as opposed to on single nodes) through performance modelling techniques, highlighting the problems associated with strong-scaling on emerging accelerator architectures

Predictive Evaluation of Partitioning Algorithms through Runtime Modelling

Performance modelling unstructured mesh codesis a challenging process, due to the difficulty of capturing theirmemory access patterns, and their communication patterns atvarying scale. In this paper we first develop extensions to anexisting runtime performance model, aimed at overcoming theformer, which we validate on up to 1,024 cores of a Haswell-based cluster, using both a geometric partitioning algorithmand ParMETIS to partition the input deck, with a maximumabsolute runtime error of 12.63% and 11.55% respectively. Toovercome the latter, we develop an application representative ofthe mesh partitioning process internal to an unstructured meshcode. This application is able to generate partitioning data thatis usable with the performance model to produce predictedapplication runtimes within 7.31% of those produced usingempirically collected data. We then demonstrate the use of theperformance model by undertaking a predictive comparisonamong several partitioning algorithms on up to 30,000 cores. Additionally, we correctly predict the ineffectiveness of thegeometric partitioning algorithm at 512 and 1024 cores

Towards the use of mini-applications in performance prediction and optimisation of production codes

Maintaining the performance of large scientific codes is a difficult task. To aid in this task a number of mini-applications have been developed that are more tract able to analyse than large-scale production codes, while retaining the performance characteristics of them. These “mini-apps” also enable faster hardware evaluation, and for sensitive commercial codes allow evaluation of code and system changes outside of access approval processes. Techniques for validating the representativeness of a mini-application to a target code are ultimately qualitative, requiring the researcher to decide whether the similarity is strong enough for the mini-application to be trusted to provide accurate predictions of the target performance. Little consideration is given to the sensitivity of those predictions to the few differences between the mini-application and its target, how those potentially-minor static differences may lead to each code responding very differently to a change in the computing environment. An existing mini-application, ‘Mini-HYDRA’, of a production CFD simulation code is reviewed. Arithmetic differences lead to divergence in intra-node performance scaling, so the developers had removed some arithmetic from Mini-HYDRA, but this breaks the simulation so limits numerical research. This work restores the arithmetic, repeating validation for similar performance scaling, achieving similar intra-node scaling performance whilst neither are memory-bound. MPI strong scaling functionality is also added, achieving very similar multi-node scaling performance. The arithmetic restoration inevitably leads to different memory-bounds, and also different and varied responses to changes in processor architecture or instruction set. A performance model is developed that predicts this difference in response, in terms of the arithmetic differences. It is supplemented by a new benchmark that measures the memory-bound of CFD loops. Together, they predict the strong scaling performance of a production ‘target’ code, with a mean error of 8.8% (s = 5.2%). Finally, the model is used to investigate limited speedup from vectorisation despite not being memory-bound. It identifies that instruction throughput is significantly reduced relative to serial counterparts, independent of data ordering in memory, indicating a bottleneck within the processor core

The readying of applications for heterogeneous computing

High performance computing is approaching a potentially significant change in architectural design. With pressures on the cost and sheer amount of power, additional architectural features are emerging which require a re-think to the programming models deployed over the last two decades. Today's emerging high performance computing (HPC) systems are maximising performance per unit of power consumed resulting in the constituent parts of the system to be made up of a range of different specialised building blocks, each with their own purpose. This heterogeneity is not just limited to the hardware components but also in the mechanisms that exploit the hardware components. These multiple levels of parallelism, instruction sets and memory hierarchies, result in truly heterogeneous computing in all aspects of the global system. These emerging architectural solutions will require the software to exploit tremendous amounts of on-node parallelism and indeed programming models to address this are emerging. In theory, the application developer can design new software using these models to exploit emerging low power architectures. However, in practice, real industrial scale applications last the lifetimes of many architectural generations and therefore require a migration path to these next generation supercomputing platforms. Identifying that migration path is non-trivial: With applications spanning many decades, consisting of many millions of lines of code and multiple scientific algorithms, any changes to the programming model will be extensive and invasive and may turn out to be the incorrect model for the application in question. This makes exploration of these emerging architectures and programming models using the applications themselves problematic. Additionally, the source code of many industrial applications is not available either due to commercial or security sensitivity constraints. This thesis highlights this problem by assessing current and emerging hard- ware with an industrial strength code, and demonstrating those issues described. In turn it looks at the methodology of using proxy applications in place of real industry applications, to assess their suitability on the next generation of low power HPC offerings. It shows there are significant benefits to be realised in using proxy applications, in that fundamental issues inhibiting exploration of a particular architecture are easier to identify and hence address. Evaluations of the maturity and performance portability are explored for a number of alternative programming methodologies, on a number of architectures and highlighting the broader adoption of these proxy applications, both within the authors own organisation, and across the industry as a whole

Image Processing Using FPGAs

This book presents a selection of papers representing current research on using field programmable gate arrays (FPGAs) for realising image processing algorithms. These papers are reprints of papers selected for a Special Issue of the Journal of Imaging on image processing using FPGAs. A diverse range of topics is covered, including parallel soft processors, memory management, image filters, segmentation, clustering, image analysis, and image compression. Applications include traffic sign recognition for autonomous driving, cell detection for histopathology, and video compression. Collectively, they represent the current state-of-the-art on image processing using FPGAs

Machine Learning Applications for Drug Repurposing

The cost of bringing a drug to market is astounding and the failure rate is intimidating. Drug discovery has been of limited success under the conventional reductionist model of one-drug-one-gene-one-disease paradigm, where a single disease-associated gene is identified and a molecular binder to the specific target is subsequently designed. Under the simplistic paradigm of drug discovery, a drug molecule is assumed to interact only with the intended on-target. However, small molecular drugs often interact with multiple targets, and those off-target interactions are not considered under the conventional paradigm. As a result, drug-induced side effects and adverse reactions are often neglected until a very late stage of the drug discovery, where the discovery of drug-induced side effects and potential drug resistance can decrease the value of the drug and even completely invalidate the use of the drug. Thus, a new paradigm in drug discovery is needed. Structural systems pharmacology is a new paradigm in drug discovery that the drug activities are studied by data-driven large-scale models with considerations of the structures and drugs. Structural systems pharmacology will model, on a genome scale, the energetic and dynamic modifications of protein targets by drug molecules as well as the subsequent collective effects of drug-target interactions on the phenotypic drug responses. To date, however, few experimental and computational methods can determine genome-wide protein-ligand interaction networks and the clinical outcomes mediated by them. As a result, the majority of proteins have not been charted for their small molecular ligands; we have a limited understanding of drug actions. To address the challenge, this dissertation seeks to develop and experimentally validate innovative computational methods to infer genome-wide protein-ligand interactions and multi-scale drug-phenotype associations, including drug-induced side effects. The hypothesis is that the integration of data-driven bioinformatics tools with structure-and-mechanism-based molecular modeling methods will lead to an optimal tool for accurately predicting drug actions and drug associated phenotypic responses, such as side effects. This dissertation starts by reviewing the current status of computational drug discovery for complex diseases in Chapter 1. In Chapter 2, we present REMAP, a one-class collaborative filtering method to predict off-target interactions from protein-ligand interaction network. In our later work, REMAP was integrated with structural genomics and statistical machine learning methods to design a dual-indication polypharmacological anticancer therapy. In Chapter 3, we extend REMAP, the core method in Chapter 2, into a multi-ranked collaborative filtering algorithm, WINTF, and present relevant mathematical justifications. Chapter 4 is an application of WINTF to repurpose an FDA-approved drug diazoxide as a potential treatment for triple negative breast cancer, a deadly subtype of breast cancer. In Chapter 5, we present a multilayer extension of REMAP, applied to predict drug-induced side effects and the associated biological pathways. In Chapter 6, we close this dissertation by presenting a deep learning application to learn biochemical features from protein sequence representation using a natural language processing method

Proceedings of the 5th International Workshop on Reconfigurable Communication-centric Systems on Chip 2010 - ReCoSoC\u2710 - May 17-19, 2010 Karlsruhe, Germany. (KIT Scientific Reports ; 7551)

ReCoSoC is intended to be a periodic annual meeting to expose and discuss gathered expertise as well as state of the art research around SoC related topics through plenary invited papers and posters. The workshop aims to provide a prospective view of tomorrow\u27s challenges in the multibillion transistor era, taking into account the emerging techniques and architectures exploring the synergy between flexible on-chip communication and system reconfigurability