2 papers
cs.DC2016
Ensemble Toolkit: Scalable and Flexible Execution of Ensembles of Tasks
Vivekanandan Balasubramanian, Antons Treikalis, Ole Weidner +1
There are many science applications that require scalable task-level parallelism and support for flexible execution and coupling of ensembles of simulations. Most high-performance…
cs.DC2016
RepEx: A Flexible Framework for Scalable Replica Exchange Molecular Dynamics Simulations
Antons Treikalis, Andre Merzky, Haoyuan Chen +3
Replica Exchange (RE) simulations have emerged as an important algorithmic tool for the molecular sciences. RE simulations involve the concurrent execution of independent simulatio…