Name
Abstract | ||
|---|---|---|
Dalton is a molecular electronic structure program featuring common methods of computational chemistry that are based on pure quantum mechanics (QM) as well as hybrid quantum mechanics/molecular mechanics (QM/MM). It is specialized and has a leading position in calculation of molecular properties with a large world-wide user community (over 2000 licenses issued). In this paper, we present a performance characterization and optimization of Dalton. We also propose a solution to avoid the master/worker design of Dalton to become a performance bottleneck for larger process numbers. With these improvements we obtain speedups of 4x, increasing the parallel efficiency of the code and being able to run in it in a much bigger number of cores. |
Year | DOI | Venue |
|---|---|---|
2013 | 10.1016/j.future.2013.04.013 | Future Generation Comp. Syst. |
Keywords | Field | DocType |
scalability analysis,molecular structure program,molecular mechanic,molecular property,molecular electronic structure program,common method,computational chemistry,performance characterization,hybrid quantum mechanic,bigger number,performance bottleneck,pure quantum mechanic,scalability,optimization | Bottleneck,Electronic structure,Molecule,Computer science,Parallel computing,Scalability | Journal |
Volume | Issue | ISSN |
29 | 8 | 0167-739X |
Citations | PageRank | References |
1 | 0.45 | 0 |
Authors | ||
5 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Xavier Aguilar | 1 | 31 | 6.49 |
| Michael Schliephake | 2 | 12 | 2.71 |
| Olav Vahtras | 3 | 3 | 2.59 |
| Judit Gimenez | 4 | 125 | 15.40 |
| Erwin Laure | 5 | 369 | 44.71 |