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Title:Enabling faster material science modeling using the accelerated Quantum ESPRESSO
Authors:Filippo Spiga, Ivan Girotto, Carlo Cavazzoni, 2012
Abstract: The goal of this session is to present the advantages of mixing CUDA libraries and CUDA kernels to deliver a robust community package for material science modeling that fully exploits multi-core systems equipped with GPUs. The Plane-Wave Self-Consistent Field (PWscf) code of the Quantum ESPRESSO suite is the focus of this work. During the session the main computation-dependent components, that also represent fundamental building blocks for many other quantum chemistry codes, will be discussed and analyzed. Subsequently an in-depth performance assessment of several realistic scientific cases will be presented, starting from single workstations to large clusters equipped hundreds of GPUs
ICHEC Project:
Publication:NVIDIA GPU Computing Conference, 2012
URL: Not available yet
Keywords: CUDA, multi-GPU, matrix-matrix multiplication, 3D-FFT Density Functional Theory, application porting
Status: Accepted

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