| Title: | Enabling faster material science modeling using the accelerated Quantum ESPRESSO
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| 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 |
