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DTSTAMP:20250822T115805Z
LOCATION:Room 5.2A17
DTSTART;TZID=Europe/Stockholm:20250617T160000
DTEND;TZID=Europe/Stockholm:20250617T163000
UID:submissions.pasc-conference.org_PASC25_sess121_msa275@linklings.com
SUMMARY:Optimizing Data Movement in Multiscale MD Workflows: A Performance
  Study of MuMMI and DYAD
DESCRIPTION:Michela Taufer (University of Tennessee)\n\nMultiscale molecul
 ar dynamics workflows, such as MuMMI, integrate coarse-grain and all-atom 
 simulations to model complex biomolecular systems, but they introduce subs
 tantial data movement and synchronization challenges. In this talk, we pre
 sent Analytics4X (A4X), a modular benchmarking framework that models produ
 cer-consumer patterns using state machine abstractions. Focusing on one-to
 -one data movement, we evaluate performance on LLNL’s Corona supercomputer
  across storage systems, including Lustre and DYAD. Results show that DYAD
 ’s adaptive synchronization and efficient communication can deliver a spee
 dup of up to 194×, offering key insights for building scalable, ML-driven 
 MD workflows with tightly coupled simulation and analysis.\n\nDomain: Chem
 istry and Materials, Engineering, Physics, Computational Methods and Appli
 ed Mathematics\n\nSession Chairs: Ewa Deelman (University of Southern Cali
 fornia) and Michela Taufer (University of Tennessee)\n\n
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