eCSE Technical Report for ARCHER2-eCSE01-13 Zacros Software Package Development: Towards Petascale Kinetic Monte Carlo Simulations with the Time-Warp Algorithm
| Autor: | Savva, Giannis D., Benson, Raz L., Christidi, Ilektra A., Stansby, David, Stamatakis, Michail |
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| Jazyk: | angličtina |
| Rok vydání: | 2022 |
| Předmět: | |
| DOI: | 10.5281/zenodo.7350857 |
| Popis: | Software Zacros employs a graph-theoretical approach to kinetic Monte Carlo (KMC) simulation of catalytic systems, coupled with the Time-Warp algorithm for parallel discrete event simulation. In this combined approach, the lattice, representing the catalytic surface, is divided into subdomains, each assigned to a single MPI process. Each MPI process simulates a trajectory asynchronously from the other MPI processes, and this inevitably leads to conflicts during the simulation when reactive events occur at subdomain boundaries. These conflicts are resolved in an exact way in the Time-Warp algorithm by saving snapshots of the KMC state, which enables roll-backs and re- simulations until all conflicts are corrected. This eCSE project focused on benchmarking and improving the Time-Warp implementation in Zacros, thereby delivering insight into how to optimise the tuneable parameters of the Time-Warp algorithm, as well as reducing the memory footprint of the implementation. This work was funded under the embedded CSE programme of the ARCHER2 UK National Supercomputing Service (http://www.archer2.ac.uk). |
| Databáze: | OpenAIRE |
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