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RSEConUK 2019 has ended
The Fourth Conference of Research Software Engineering was held at the University of Birmingham.

Content from all sessions is licensed under a Creative Commons Attribution 2.0 UK: England & Wales License.
Tuesday, September 17 • 18:30 - 19:30
P14 - Implementation and performance comparison of queuing algorithms for use in Kinetic Monte Carlo simulations

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Zacros (http://zacros.org) is a Graph-Theoretical Kinetic Monte Carlo software application for simulating molecular phenomena on catalytic surfaces. The implemented method for listing and randomly choosing a process is based on the idea that the next event to occur has to be the one with the smallest waiting time. The main task is, therefore, reduced to creating a “catalogue” containing the waiting time of all realizable events, finding their minimum and updating the time values of the involved processes.
A Skip List based data structure was implemented in Zacros and further extended to provide us with an almost constant time removal operation. Benchmarks have shown that the new algorithm outperforms the existing one, the “Binary Heap”, in a special class of problems. The “bottlenecks”, namely the operations that potentially hinder performance were clearly identified and discussed along with possible performance improvements.



Tuesday September 17, 2019 18:30 - 19:30
6. The Great Hall Aston Webb Building