Bulletin of the American Physical Society
APS March Meeting 2011
Volume 56, Number 1
Monday–Friday, March 21–25, 2011; Dallas, Texas
Session J6: The Use of GPUs in Computational Physics |
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Sponsoring Units: DCOMP Chair: David Ceperley, University of Illinois at Urbana-Champaign Room: Ballroom C2 |
Tuesday, March 22, 2011 11:15AM - 11:51AM |
J6.00001: Fully accelerating quantum Monte Carlo simulations of real materials on GPU clusters Invited Speaker: Quantum Monte Carlo (QMC) has proved to be an invaluable tool for predicting the properties of matter from fundamental principles, combining very high accuracy with extreme parallel scalability. By solving the many-body Schr\"{o}dinger equation through a stochastic projection, it achieves greater accuracy than mean-field methods and better scaling with system size than quantum chemical methods, enabling scientific discovery across a broad spectrum of disciplines. In recent years, graphics processing units (GPUs) have provided a high-performance and low-cost new approach to scientific computing, and GPU-based supercomputers are now among the fastest in the world. The multiple forms of parallelism afforded by QMC algorithms make the method an ideal candidate for acceleration in the many-core paradigm. We present the results of porting the QMCPACK code to run on GPU clusters using the NVIDIA CUDA platform. Using mixed precision on GPUs and MPI for intercommunication, we observe typical full-application speedups of approximately 10x to 15x relative to quad-core CPUs alone, while reproducing the double-precision CPU results within statistical error.\footnote{K. Esler, J. Kim, L. Shulenburger, D. Ceperley, ``Fully accelerating quantum Monte Carlo simulations of real materials on GPU clusters'', Computing in Science and Engineering ({\em preprint}) DOI: 10.1109/MCSE.2010.122 (2010).} We discuss the algorithm modifications necessary to achieve good performance on this heterogeneous architecture and present the results of applying our code to molecules and bulk materials.\footnote{K.P. Esler, R.E. Cohen, B. Militzer, Jeongnim Kim, R.J. Needs, and M.D. Towler, ``Fundamental High-Pressure Calibration from All-Electron Quantum Monte Carlo Calculations'', Phys. Rev. Lett. {\bf 104}, 185702 (2010).} [Preview Abstract] |
Tuesday, March 22, 2011 11:51AM - 12:27PM |
J6.00002: The Use of GPUs in Lattice Gauge Theory Invited Speaker: In the past few years, GPUs have been put to use in lattice gauge theory calculations. This talk will consider the successes and challenges of this approach including such issues as how to take advantage of multiple threads, the effort involved in porting, the resulting performance and the challenge of writing multi-GPU code that scales well. [Preview Abstract] |
Tuesday, March 22, 2011 12:27PM - 1:03PM |
J6.00003: Wavelet-Based DFT calculations on Massively Parallel Hybrid Architectures Invited Speaker: In this contribution, we present an implementation of a full DFT code that can run on massively parallel hybrid CPU-GPU clusters. Our implementation is based on modern GPU architectures which support double-precision floating-point numbers. This DFT code, named BigDFT, is delivered within the GNU-GPL license either in a stand-alone version or integrated in the ABINIT software package. Hybrid BigDFT routines were initially ported with NVidia's CUDA language, and recently more functionalities have been added with new routines writeen within Kronos' OpenCL standard. The formalism of this code is based on Daubechies wavelets, which is a systematic real-space based basis set. As we will see in the presentation, the properties of this basis set are well suited for an extension on a GPU-accelerated environment. In addition to focusing on the implementation of the operators of the BigDFT code, this presentation also relies of the usage of the GPU resources in a complex code with different kinds of operations. A discussion on the interest of present and expected performances of Hybrid architectures computation in the framework of electronic structure calculations is also adressed. [Preview Abstract] |
Tuesday, March 22, 2011 1:03PM - 1:39PM |
J6.00004: Graphical Processing Units for Quantum Chemistry Invited Speaker: This abstract not available. [Preview Abstract] |
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