Abstract

Molecular dynamics (MD) simulations are widely used to study large-scale molecular systems. HPC systems are ideal platforms to run these studies, however, reaching the necessary simulation timescale to detect rare processes is challenging, even with modern supercomputers. To overcome the timescale limitation, the simulation of a long MD trajectory is replaced by multiple short-range simulations that are executed simultaneously in an ensemble of simulations. Analyses are usually co-scheduled with these simulations to efficiently process large volumes of data generated by the simulations at runtime, thanks to in situ techniques. Executing a workflow ensemble of simulations and their in situ analyses requires efficient co-scheduling strategies and sophisticated management of computational resources so that they are not slowing down each other. In this paper, we propose an efficient method to co-schedule …

Date

November 13, 2022

Authors

Tu Mai Anh Do, Loïc Pottier, Rafael Ferreira Da Silva, Frédéric Suter, Silvina Caíno-Lores, Michela Taufer, Ewa Deelman

Conference

2022 IEEE/ACM Workshop on Workflows in Support of Large-Scale Science (WORKS)

Pages

43-51

Publisher

IEEE