Name
Title | ||
|---|---|---|
Linearly scaling 3D fragment method for large-scale electronic structure calculations |
Abstract | ||
|---|---|---|
We present a new linearly scaling three-dimensional fragment (LS3DF) method for large scale ab initio electronic structure calculations. LS3DF is based on a divide-and-conquer approach, which incorporates a novel patching scheme that effectively cancels out the artificial boundary effects due to the subdivision of the system. As a consequence, the LS3DF program yields essentially the same results as direct density functional theory (DFT) calculations. The fragments of the LS3DF algorithm can be calculated separately with different groups of processors. This leads to almost perfect parallelization on over one hundred thousand processors. After code optimization, we were able to achieve 60.3 Tflop/s, which is 23.4% of the theoretical peak speed on 30,720 Cray XT4 processor cores. In a separate run on a BlueGene/P system, we achieved 107.5 Tflop/s on 131,072 cores, or 24.2% of peak. Our 13,824-atom ZnTeO alloy calculation runs 400 times faster than a direct DFT calculation, even presuming that the direct DFT calculation can scale well up to 17,280 processor cores. These results demonstrate the applicability of the LS3DF method to material simulations, the advantage of using linearly scaling algorithms over conventional O(N3) methods, and the potential for petascale computation using the LS3DF method. |
Year | DOI | Venue |
|---|---|---|
2008 | 10.1109/SC.2008.5218327 | SC |
Keywords | Field | DocType |
cray xt4 processor core,ls3df algorithm,fragment method,p system,ls3df method,electronic structure calculation,linearly scaling,ls3df program yield,hundred thousand processor,direct density,large-scale electronic structure calculation,direct dft calculation,824-atom znteo alloy calculation,three dimensional,electronic structure,atoms,accuracy,parallel processing,materials,code optimization,data mining,ab initio calculations,performance,materials science,metals,density function theory,divide and conquer,algorithms,parallel computer | Program optimization,Supercomputer,Computer science,Parallel computing,Density functional theory,Petascale computing,Multi-core processor,Scaling,P system,Computation | Conference |
ISBN | Citations | PageRank |
978-1-4244-2835-9 | 8 | 1.14 |
References | Authors | |
2 | 7 | |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Lin-Wang Wang | 1 | 141 | 16.72 |
| Byounghak Lee | 2 | 32 | 2.87 |
| Hongzhang Shan | 3 | 445 | 45.98 |
| Zhengji Zhao | 4 | 21 | 4.36 |
| Juan Meza | 5 | 14 | 1.91 |
| Erich Strohmaier | 6 | 284 | 35.26 |
| David H. Bailey | 7 | 926 | 138.47 |