Regensburg 2022 – scientific programme

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DY: Fachverband Dynamik und Statistische Physik

DY 49: Statistical Physics: General

DY 49.6: Talk

Friday, September 9, 2022, 11:00–11:15, H20

FIPS: A generic framework for many-particle simulations focusing on efficiency and reliability* — •Julian Jeggle and Raphael Wittkowski — Institut für Theoretische Physik, Center for Soft Nanoscience, Westfälische Wilhelms-Universität Münster, 48149 Münster, Germany

Numerical calculation of particle trajectories in many-particle systems is an important class of molecular dynamics (MD) simulations that has been implemented in well-known MD packages such as GROMACS, HOOMD-blue, and LAMMPS. Recently, efforts have been made to develop more flexible data models for this task with the help of modern programming techniques. In this talk, we present further advancements into this direction in the form of FIPS, the flexibly integrating particle simulator. This tool enables the simulation of many-particle systems and their dynamics described by a domain specific language heavily inspired by GPU shaders. Unlike traditional MD packages, we utilize just-in-time compilation and shared-state concurrency to achieve a high degree of efficiency. To increase resilience towards programming errors, our implementation is tightly coupled to Rust, a novel systems programming language with a focus on reliability, in particular for concurrent applications.
*Funded by the Deutsche Forschungsgemeinschaft (DFG) – Project-ID 433682494 - SFB 1459