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Register a new userOptimizing the Data Movement in Quantum Transport Simulations via Data-Centric Parallel Programming
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Added by
Alexandros Nikolaos Ziogas
Publication date
2019
fields
Informatics Engineering
and research's language is
English
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Designing efficient cooling systems for integrated circuits (ICs) relies on a deep understanding of the electro-thermal properties of transistors. To shed light on this issue in currently fabricated FinFETs, a quantum mechanical solver capable of revealing atomically-resolved electron and phonon transport phenomena from first-principles is required. In this paper, we consider a global, data-centric view of a state-of-the-art quantum transport simulator to optimize its execution on supercomputers. The approach yields coarse- and fine-grained data-movement characteristics, which are used for performance and communication modeling, communication-avoidance, and data-layout transformations. The transformations are tuned for the Piz Daint and Summit supercomputers, where each platform requires different caching and fusion strategies to perform optimally. The presented results make ab initio device simulation enter a new era, where nanostructures composed of over 10,000 atoms can be investigated at an unprecedented level of accuracy, paving the way for better heat management in next-generation ICs.
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Python has become the de facto language for scientific computing. Programming in Python is highly productive, mainly due to its rich science-oriented software ecosystem built around the NumPy module. As a result, the demand for Python support in High Performance Computing (HPC) has skyrocketed. However, the Python language itself does not necessarily offer high performance. In this work, we present a workflow that retains Pythons high productivity while achieving portable performance across different architectures. The workflows key features are HPC-oriented language extensions and a set of automatic optimizations powered by a data-centric intermediate representation. We show performance results and scaling across CPU, GPU, FPGA, and the Piz Daint supercomputer (up to 23,328 cores), with 2.47x and 3.75x speedups over previous-best solutions, first-ever Xilinx and Intel FPGA results of annotated Python, and up to 93.16% scaling efficiency on 512 nodes.
Forecasting the movements of stock prices is one the most challenging problems in financial markets analysis. In this paper, we use Machine Learning (ML) algorithms for the prediction of future price movements using limit order book data. Two different sets of features are combined and evaluated: handcrafted features based on the raw order book data and features extracted by ML algorithms, resulting in feature vectors with highly variant dimensionalities. Three classifiers are evaluated using combinations of these sets of features on two different evaluation setups and three prediction scenarios. Even though the large scale and high frequency nature of the limit order book poses several challenges, the scope of the conducted experiments and the significance of the experimental results indicate that Machine Learning highly befits this task carving the path towards future research in this field.
This paper is a contribution to exploring and analyzing space-improvements in concurrent programming languages, in particular in the functional process-calculus CHF. Space-improvements are defined as a generalization of the corresponding notion in deterministic pure functional languages. The main part of the paper is the O(n*log n) algorithm SpOptN for offline space optimization of several parallel independent processes. Applications of this algorithm are: (i) affirmation of space improving transformations for particular classes of program transformations; (ii) support of an interpreter-based method for refuting space-improvements; and (iii) as a stand-alone offline-optimizer for space (or similar resources) of parallel processes.
The last ten years have witnessed fast spreading of massively parallel computing clusters, from leading supercomputing facilities down to the average university computing center. Many companies in the private sector have undergone a similar evolution. In this scenario, the seamless integration of software and middleware libraries is a key ingredient to ensure portability of scientific codes and guarantees them an extended lifetime. In this work, we describe the integration of the ChASE library, a modern parallel eigensolver, into an existing legacy code for the first-principles computation of optical properties of materials via solution of the Bethe-Salpeter equation for the optical polarization function. Our numerical tests show that, as a result of integrating ChASE and parallelizing the reading routine, the code experiences a remarkable speedup and greatly improved scaling behavior on both multi- and many-core architectures. We demonstrate that such a modernized BSE code will, by fully exploiting parallel computing architectures and file systems, enable domain scientists to accurately study complex material systems that were not accessible before.
We consider the problem of verifying stochastic models of biochemical networks against behavioral properties expressed in temporal logic terms. Exact probabilistic verification approaches such as, for example, CSL/PCTL model checking, are undermined by a huge computational demand which rule them out for most real case studies. Less demanding approaches, such as statistical model checking, estimate the likelihood that a property is satisfied by sampling executions out of the stochastic model. We propose a methodology for efficiently estimating the likelihood that a LTL property P holds of a stochastic model of a biochemical network. As with other statistical verification techniques, the methodology we propose uses a stochastic simulation algorithm for generating execution samples, however there are three key aspects that improve the efficiency: first, the sample generation is driven by on-the-fly verification of P which results in optimal overall simulation time. Second, the confidence interval estimation for the probability of P to hold is based on an efficient variant of the Wilson method which ensures a faster convergence. Third, the whole methodology is designed according to a parallel fashion and a prototype software tool has been implemented that performs the sampling/verification process in parallel over an HPC architecture.
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