On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters

The predominance of Kohn-Sham density functional theory (KS-DFT) for the theoretical treatment of large experimentally relevant systems in molecular chemistry and materials science relies primarily on the existence of efficient software implementations which are capable of leveraging the latest advances in modern high performance computing (HPC). With recent trends in HPC leading towards in increasing reliance on heterogeneous accelerator based architectures such as graphics processing units (GPU), existing code bases must embrace these architectural advances to maintain the high-levels of performance which have come to be expected for these methods. In this work, we purpose a three-level parallelism scheme for the distributed numerical integration of the exchange-correlation (XC) potential in the Gaussian basis set discretization of the Kohn-Sham equations on large computing clusters consisting of multiple GPUs per compute node. In addition, we purpose and demonstrate the efficacy of the use of batched kernels, including batched level-3 BLAS operations, in achieving high-levels of performance on the GPU. We demonstrate the performance and scalability of the implementation of the purposed method in the NWChemEx software package by comparing to the existing scalable CPU XC integration in NWChem.Comment: 26 pages, 9 figure

Unsupervised speech processing with applications to query-by-example spoken term detection

Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Electrical Engineering and Computer Science, 2013.Cataloged from PDF version of thesis.Includes bibliographical references (p. 163-173).This thesis is motivated by the challenge of searching and extracting useful information from speech data in a completely unsupervised setting. In many real world speech processing problems, obtaining annotated data is not cost and time effective. We therefore ask how much can we learn from speech data without any transcription. To address this question, in this thesis, we chose the query-by-example spoken term detection as a specific scenario to demonstrate that this task can be done in the unsupervised setting without any annotations. To build the unsupervised spoken term detection framework, we contributed three main techniques to form a complete working flow. First, we present two posteriorgram-based speech representations which enable speaker-independent, and noisy spoken term matching. The feasibility and effectiveness of both posteriorgram features are demonstrated through a set of spoken term detection experiments on different datasets. Second, we show two lower-bounding based methods for Dynamic Time Warping (DTW) based pattern matching algorithms. Both algorithms greatly outperform the conventional DTW in a single-threaded computing environment. Third, we describe the parallel implementation of the lower-bounded DTW search algorithm. Experimental results indicate that the total running time of the entire spoken detection system grows linearly with corpus size. We also present the training of large Deep Belief Networks (DBNs) on Graphical Processing Units (GPUs). The phonetic classification experiment on the TIMIT corpus showed a speed-up of 36x for pre-training and 45x for back-propagation for a two-layer DBN trained on the GPU platform compared to the CPU platform.by Yaodong Zhang.Ph.D