Name
Title | ||
|---|---|---|
Large scale plane wave pseudopotential density functional theory calculations on GPU clusters |
Abstract | ||
|---|---|---|
In this work, we present our implementation of the density functional theory (DFT) plane wave pseudopotential (PWP) calculations on GPU clusters. This GPU version is developed based on a CPU DFT-PWP code: PEtot, which can calculate up to a thousand atoms on thousands of processors. Our test indicates that the GPU version can have a ~10 times speed-up over the CPU version. A detail analysis of the speed-up and the scaling on the number of CPU/GPU computing units (up to 256) are presented. The success of our speed-up relies on the adoption a hybrid reciprocal-space and band-index parallelization scheme. As far as we know, this is the first GPU DFT-PWP code scalable to large number of CPU/GPU computing units. We also outlined the future work, and what is needed to further increase the computational speed by another factor of 10. |
Year | DOI | Venue |
|---|---|---|
2011 | 10.1145/2063384.2063479 | SC |
Keywords | Field | DocType |
pseudopotential methods,gpu computing unit,large scale plane wave pseudopotential density functional theory calculation,chemistry computing,gpu,large scale plane wave,density functional theory,gpu version,petot,hybrid reciprocal-space parallelization,electronic structure,graphics processing units,gpu dft-pwp code scalable,first-principles,gpu cluster,large number,cpu dft-pwp code,multiprocessing systems,pseudopotential density functional theory,band-index parallelization scheme,gpu clusters,cpu computing units,future work,cpu version,gpu computing units,times speed-up,band-index parallelization,plane wave pseudopotential,vectors,first principles,indexation,indexes,mathematical model,plane waves,wave functions,density function theory,first principle | Cluster (physics),Central processing unit,GPU cluster,CUDA,Computer science,Parallel computing,Computational science,General-purpose computing on graphics processing units,Graphics processing unit,Scalability,Pseudopotential | Conference |
ISBN | Citations | PageRank |
978-1-4503-0771-0 | 9 | 0.71 |
References | Authors | |
5 | 6 | |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Long Wang | 1 | 9 | 0.71 |
| Y. Wu | 2 | 1178 | 139.36 |
| Weile Jia | 3 | 24 | 2.36 |
| Weiguo Gao | 4 | 12 | 2.83 |
| Xuebin Chi | 5 | 491 | 41.21 |
| Lin-Wang Wang | 6 | 141 | 16.72 |