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- Titel:
Simulation-Tuned Time and Energy Optimisation for Multi-Site and 3-body Molecular Dynamics Simulations with AutoPas
- Dokumenttyp:
- Konferenzbeitrag
- Art des Konferenzbeitrags:
- Vortrag / Präsentation
- Autor(en):
- Newcome, Samuel James
- Abstract:
- Within the field of Molecular Dynamics (MD) exist numerous algorithms, such as Linked Cells and Verlet Lists, as well as parallelisation strategies -- with none performing optimally for every simulation. This caveat has motivated the development of the node-level auto-tuning and algorithm-selection library AutoPas, which aims to automatically select the algorithmic configuration with the optimal time-to-solution or energy efficiency [Gratl et al., 2022]. In addition, AutoPas can change the algorithmic configuration over the course of a simulation and in different regions of space. In this work, we will present AutoPas itself, as well as our research into the effective application of AutoPas to multi-site MD, where molecular models consist of small rigid bodies [Newcome et al., 2023], and 3-body MD, where force kernels are computed using triplets of molecules [Axilrod & Teller, 1943]. Within multi-site MD, we will highlight the challenges which arise from designing high-performing data structures for these complex multi-site molecules as well as the vectorisation of relevant force kernels. Within 3-body MD, we will present our novel Linked Cells shared-memory parallelisation schemes.
- Stichworte:
- AutoPas; Molecular Dynamics; Multi-Site Molecular Dynamics; 3-Body Molecular Dynamics
- Kongress- / Buchtitel:
- CECAM Flagship Workshop: Perspectives and challenges of future HPC installations for atomistic and molecular simulations
- Datum der Konferenz:
- 21.02.2024
- Jahr:
- 2024
- Quartal:
- 1. Quartal
- Jahr / Monat:
- 2024-02
- Monat:
- Feb
- Reviewed:
- nein
- Sprache:
- en
- TUM Einrichtung:
- Department of Computer Science
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