Name
Title | ||
|---|---|---|
Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines |
Abstract | ||
|---|---|---|
Plane wave pseudopotential (PWP) density functional theory (DFT) calculation is the most widely used method for material simulations, but its absolute speed stagnated due to the inability to use large scale CPU based computers. By a drastic redesign of the algorithm, and moving all the major computation parts into GPU, we have reached a speed of 12s per molecular dynamics (MD) step for a 512 atom system using 256GPU cards. This is about 20 times faster than the CPU version of the code regardless of the number of CPU cores used. Our tests and analysis on different GPU platforms and configurations shed lights on the optimal GPU deployments for PWP-DFT calculations. An 1800 step MD simulation is used to study the liquid phase properties of GaInP. |
Year | DOI | Venue |
|---|---|---|
2013 | 10.1016/j.jcp.2013.05.005 | J. Comput. Physics |
Keywords | Field | DocType |
molecular dynamics calculation,absolute speed,density functional theory,cpu version,pwp-dft calculation,different gpu platform,multi-gpu machine,md simulation,atom system,cpu core,fast plane wave density,drastic redesign,optimal gpu deployment,first principles,electronic structure,molecular dynamics | Electronic structure,Central processing unit,Computational physics,Plane wave,Mathematical analysis,Computational science,Molecular dynamics,Density functional theory,Multi-core processor,Computation,Physics,Pseudopotential | Journal |
Volume | ISSN | Citations |
251, | 0021-9991 | 5 |
PageRank | References | Authors |
0.57 | 7 | 7 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Weile Jia | 1 | 24 | 2.36 |
| Jiyun Fu | 2 | 13 | 1.28 |
| Zongyan Cao | 3 | 17 | 2.22 |
| Long Wang | 4 | 13 | 1.28 |
| Xuebin Chi | 5 | 491 | 41.21 |
| Weiguo Gao | 6 | 42 | 5.94 |
| Lin-Wang Wang | 7 | 141 | 16.72 |