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DTSTART;TZID=Europe/Stockholm:20240605T090000
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UID:submissions.pasc-conference.org_PASC24_sess167_msa131@linklings.com
SUMMARY:Molecular Dynamics Algorithms and Parallelization in the Exascale 
 Era
DESCRIPTION:Minisymposium\n\nSzilárd Páll (KTH Royal Institute of Technolo
 gy, PDC Center for High Performance Computing)\n\nBio-molecular simulation
 s are successfully harnessing exascale computing resources to solve challe
 nging life science problems despite the challenges of the fast-changing ch
 anging post-Dennard scaling computing landscape, characterized by increasi
 ng amount of hardware parallelism and increasing hardware specialization. 
 This is enabled by significant advances in algorithms and parallelization.
  In our work on adapting the GROMACS MD engine a bottom-up redesign of fun
 damental algorithms as well as a new heterogeneous-first parallelization o
 f molecular dynamics algorithms have been key ingredients. As the trends i
 n computing continue and challenges related to scaling transistors intensi
 fy, new approaches are necessary to keep improving time-to-solution of bio
 -molecuar MD simulation.\nThis talk will give an overview of the key algor
 ithmic and parallelization advances of MD on current HPC architectures, wi
 th a focus of those at the heart of GROMACS MD engine.\nWe will also prese
 nt current approaches to further reduce time per step and improve strong a
 s well as ensemble scaling on exascale architectures. The talk will give i
 nsight into the new challenges and opportunities that upcoming HPC hardwar
 e will bring, providing a view into the future of MD on post-exascale arch
 itectures, and give insights into approaches to narrowing the performance 
 gap between commodity and specialized ASIC-based hardware.\n\nDomain: Chem
 istry and Materials, Life Sciences, Physics\n\nSession Chair: Andreas Vita
 lis (University of Zurich)
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