Name
Title | ||
|---|---|---|
EnsembleMD Toolkit: Scalable and Flexible Execution of Ensembles of Molecular Simulations. |
Abstract | ||
|---|---|---|
There are many applications such as molecular science simulations that require scalable task-level parallelism and support for the flexible execution and coupling of ensembles of simulations. Most high-performance system software and middleware however, are designed to support the execution and optimization of single tasks. Motivated by the missing capabilities of these computing systems and the increasing importance of task-level parallelism, we introduce the Ensemble-MD toolkit which has the following application development features: (i) abstractions that enable the expression of ensembles as primary entities, and (ii) support for ensemble-based execution patterns that capture the majority of application scenarios. Ensemble-MD toolkit uses a scalable pilot-based runtime system that, (i) decouples workload execution and resource management details from the expression of the application, and (ii) enables the efficient and dynamic execution of ensembles on heterogeneous computing resources. We investigate three execution patterns and characterize the scalability and overhead of Ensemble-MD toolkit for these patterns. We investigate scaling properties for up to O(1000) concurrent ensembles and O(1000) cores and find linear weak and strong scaling behaviour. |
Year | Venue | Field |
|---|---|---|
2016 | arXiv: Distributed, Parallel, and Cluster Computing | Computer science,Parallel computing,Scalability |
DocType | Volume | Citations |
Journal | abs/1602.00678 | 0 |
PageRank | References | Authors |
0.34 | 0 | 4 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Vivekanandan Balasubramanian | 1 | 0 | 0.34 |
| Antons Treikalis | 2 | 0 | 0.34 |
| Ole Weidner | 3 | 58 | 7.66 |
| S. Jha | 4 | 7921 | 539.19 |