High-performance computing and communication models for solving the complex interdisciplinary problems on DPCS

The paper presents some advanced high performance (HPC) and parallel computing (PC) methodologies for solving a large space complex problem involving the integrated difference research areas. About eight interdisciplinary problems will be accurately solved on multiple computers communicating over the local area network. The mathematical modeling and a large sparse simulation of the interdisciplinary effort involve the area of science, engineering, biomedical, nanotechnology, software engineering, agriculture, image processing and urban planning. The specific methodologies of PC software under consideration include PVM, MPI, LUNA, MDC, OpenMP, CUDA and LINDA integrated with COMSOL and C++/C. There are different communication models of parallel programming, thus some definitions of parallel processing, distributed processing and memory types are explained for understanding the main contribution of this paper. The matching between the methodology of PC and the large sparse application depends on the domain of solution, the dimension of the targeted area, computational and communication pattern, the architecture of distributed parallel computing systems (DPCS), the structure of computational complexity and communication cost. The originality of this paper lies in obtaining the complex numerical model dealing with a large scale partial differential equation (PDE), discretization of finite difference (FDM) or finite element (FEM) methods, numerical simulation, high-performance simulation and performance measurement. The simulation of PDE will perform by sequential and parallel algorithms to visualize the complex model in high-resolution quality. In the context of a mathematical model, various independent and dependent parameters present the complex and real phenomena of the interdisciplinary application. As a model executes, these parameters can be manipulated and changed. As an impact, some chemical or mechanical properties can be predicted based on the observation of parameter changes. The methodologies of parallel programs build on the client-server model, slave-master model and fragmented model. HPC of the communication model for solving the interdisciplinary problems above will be analyzed using a flow of the algorithm, numerical analysis and the comparison of parallel performance evaluations. In conclusion, the integration of HPC, communication model, PC software, performance and numerical analysis happens to be an important approach to fulfill the matching requirement and optimize the solution of complex interdisciplinary problems

The future of computing beyond Moore's Law.

Moore's Law is a techno-economic model that has enabled the information technology industry to double the performance and functionality of digital electronics roughly every 2 years within a fixed cost, power and area. Advances in silicon lithography have enabled this exponential miniaturization of electronics, but, as transistors reach atomic scale and fabrication costs continue to rise, the classical technological driver that has underpinned Moore's Law for 50 years is failing and is anticipated to flatten by 2025. This article provides an updated view of what a post-exascale system will look like and the challenges ahead, based on our most recent understanding of technology roadmaps. It also discusses the tapering of historical improvements, and how it affects options available to continue scaling of successors to the first exascale machine. Lastly, this article covers the many different opportunities and strategies available to continue computing performance improvements in the absence of historical technology drivers. This article is part of a discussion meeting issue 'Numerical algorithms for high-performance computational science'

The ReaxFF reactive force-field : development, applications and future directions

The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theoretical guidance at the electronic level, are often too computationally intense for simulations that consider the full dynamic evolution of a system. Alternatively, empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, however, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. The ReaxFF method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations. This article provides an overview of the development, application, and future directions of the ReaxFF method

Accelerating Reconfigurable Financial Computing

This thesis proposes novel approaches to the design, optimisation, and management of reconfigurable computer accelerators for financial computing. There are three contributions. First, we propose novel reconfigurable designs for derivative pricing using both Monte-Carlo and quadrature methods. Such designs involve exploring techniques such as control variate optimisation for Monte-Carlo, and multi-dimensional analysis for quadrature methods. Significant speedups and energy savings are achieved using our Field-Programmable Gate Array (FPGA) designs over both Central Processing Unit (CPU) and Graphical Processing Unit (GPU) designs. Second, we propose a framework for distributing computing tasks on multi-accelerator heterogeneous clusters. In this framework, different computational devices including FPGAs, GPUs and CPUs work collaboratively on the same financial problem based on a dynamic scheduling policy. The trade-off in speed and in energy consumption of different accelerator allocations is investigated. Third, we propose a mixed precision methodology for optimising Monte-Carlo designs, and a reduced precision methodology for optimising quadrature designs. These methodologies enable us to optimise throughput of reconfigurable designs by using datapaths with minimised precision, while maintaining the same accuracy of the results as in the original designs

Exascale Deep Learning for Climate Analytics

We extract pixel-level masks of extreme weather patterns using variants of Tiramisu and DeepLabv3+ neural networks. We describe improvements to the software frameworks, input pipeline, and the network training algorithms necessary to efficiently scale deep learning on the Piz Daint and Summit systems. The Tiramisu network scales to 5300 P100 GPUs with a sustained throughput of 21.0 PF/s and parallel efficiency of 79.0%. DeepLabv3+ scales up to 27360 V100 GPUs with a sustained throughput of 325.8 PF/s and a parallel efficiency of 90.7% in single precision. By taking advantage of the FP16 Tensor Cores, a half-precision version of the DeepLabv3+ network achieves a peak and sustained throughput of 1.13 EF/s and 999.0 PF/s respectively.Comment: 12 pages, 5 tables, 4, figures, Super Computing Conference November 11-16, 2018, Dallas, TX, US

HPC-enabling technologies for high-fidelity combustion simulations

With the increase in computational power in the last decade and the forthcoming Exascale supercomputers, a new horizon in computational modelling and simulation is envisioned in combustion science. Considering the multiscale and multiphysics characteristics of turbulent reacting flows, combustion simulations are considered as one of the most computationally demanding applications running on cutting-edge supercomputers. Exascale computing opens new frontiers for the simulation of combustion systems as more realistic conditions can be achieved with high-fidelity methods. However, an efficient use of these computing architectures requires methodologies that can exploit all levels of parallelism. The efficient utilization of the next generation of supercomputers needs to be considered from a global perspective, that is, involving physical modelling and numerical methods with methodologies based on High-Performance Computing (HPC) and hardware architectures. This review introduces recent developments in numerical methods for large-eddy simulations (LES) and direct-numerical simulations (DNS) to simulate combustion systems, with focus on the computational performance and algorithmic capabilities. Due to the broad scope, a first section is devoted to describe the fundamentals of turbulent combustion, which is followed by a general description of state-of-the-art computational strategies for solving these problems. These applications require advanced HPC approaches to exploit modern supercomputers, which is addressed in the third section. The increasing complexity of new computing architectures, with tightly coupled CPUs and GPUs, as well as high levels of parallelism, requires new parallel models and algorithms exposing the required level of concurrency. Advances in terms of dynamic load balancing, vectorization, GPU acceleration and mesh adaptation have permitted to achieve highly-efficient combustion simulations with data-driven methods in HPC environments. Therefore, dedicated sections covering the use of high-order methods for reacting flows, integration of detailed chemistry and two-phase flows are addressed. Final remarks and directions of future work are given at the end. }The research leading to these results has received funding from the European Union’s Horizon 2020 Programme under the CoEC project, grant agreement No. 952181 and the CoE RAISE project grant agreement no. 951733.Peer ReviewedPostprint (published version