Name
Title | ||
|---|---|---|
Speeding up plane-wave electronic-structure calculations using graphics-processing units |
Abstract | ||
|---|---|---|
We report on a source-code modification of the density-functional program suite VASP which benefits from the use of graphics-processing units (GPUs). For the electronic minimization needed to achieve the ground state using an implementation of the blocked Davidson iteration scheme (EDDAV), speed-ups of up to 3.39 on S1070 devices or 6.97 on a C2050 device were observed when calculating an ion–conductor system of actual research interest. Concerning the GPU specialty – memory throughput – the low double-precision performance forms the bottleneck on the S1070, whereas on Fermi cards the code reaches 61.7% efficiency while not suffering from any accuracy losses compared to well-established calculations performed on a central processing unit (CPU). The algorithmic bottleneck was found to be the multiplication of rectangular matrices. An initial idea to solve this problem is given. |
Year | DOI | Venue |
|---|---|---|
2011 | 10.1016/j.cpc.2011.03.010 | Computer Physics Communications |
Keywords | Field | DocType |
Electronic structure,Density-functional theory,Plane waves,Graphics-processing unit,Davidson algorithm,Fast Fourier transformation,Rectangular matrix multiplication | Graphics,Bottleneck,Central processing unit,Computer science,Parallel computing,Minification,Multiplication,Fast Fourier transform,Throughput,Graphics processing unit | Journal |
Volume | Issue | ISSN |
182 | 7 | 0010-4655 |
Citations | PageRank | References |
12 | 1.61 | 7 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Stefan Maintz | 1 | 15 | 3.05 |
| Bernhard Eck | 2 | 12 | 2.29 |
| Richard Dronskowski | 3 | 18 | 9.10 |