Resource allocation for task-level speculative scientific applications: A proof of concept using Parallel Trajectory Splicing

The constant increase in parallelism available on large-scale distributed computers poses major scalability challenges to many scientific applications. A common strategy to improve scalability is to express algorithms in terms of independent tasks that can be executed concurrently on a runtime syste...

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Veröffentlicht in:Parallel computing Jg. 112; S. 102936
Hauptverfasser: Garmon, Andrew, Ramakrishnaiah, Vinay, Perez, Danny
Format: Journal Article
Sprache:Englisch
Veröffentlicht: Elsevier B.V 01.09.2022
Schlagworte:
Accelerated molecular dynamics
Discrete event simulation
Resource allocation
Speculation
Task-based programming
Task-based programming
Discrete event simulation
Accelerated molecular dynamics
Speculation
Resource allocation
ISSN:0167-8191, 1872-7336
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Zusammenfassung:The constant increase in parallelism available on large-scale distributed computers poses major scalability challenges to many scientific applications. A common strategy to improve scalability is to express algorithms in terms of independent tasks that can be executed concurrently on a runtime system. In this manuscript, we consider a generalization of this approach where task-level speculation is allowed. In this context, a probability is attached to each task which corresponds to the likelihood that the output of the speculative task will be consumed as part of the larger calculation. We consider the problem of optimal resource allocation to each of the possible tasks so as to maximize the total expected computational throughput. The power of this approach is demonstrated by analyzing its application to Parallel Trajectory Splicing, a massively-parallel long-time-dynamics method for atomistic simulations. •Efficiently utilizing large-scale HPC machines has become increasingly difficult.•Speculative task-based execution serves as a means of increasing parallelism.•Performance relies on optimal resource allocation among speculative tasks.•Improved scaling of traditionally scale-limited applications; Molecular Dynamics.
ISSN:0167-8191
1872-7336
DOI:10.1016/j.parco.2022.102936