ABSTRACT
In situ visualization has become a popular method for avoiding the slowest component of many visualization pipelines: reading data from disk. Most previous in situ work has focused on achieving visualization scalability on par with simulation codes, or on the data movement concerns that become prevalent at extreme scales. In this work, we consider in situ analysis with respect to ease of use and programmability. We describe an abstraction that opens up new applications for in situ visualization, and demonstrate that this abstraction and an expanded set of use cases can be realized without a performance cost.
ABSTRACT
A simplified Brownian dynamics model and the corresponding software implementation have been developed for the simulation of electrolyte dynamics on the mesoscopic scale. In addition to direct control simulations, the model system has been verified by a quantitative comparison with the Debye-Hückel theory. As a first application, the model was used to simulate ionic relaxation processes following abrupt intramembrane charge rearrangements in the case of a disk shaped membrane. In addition to its general implications, the obtained properties of the relaxation kinetics confirm the assumptions of the theory of the so-called suspension method, a technique capable of tracing molecular charge motions of membrane proteins in three dimensions.
