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DTSTAMP:20260625T133337Z
LOCATION:Bldg. 6 - 004
DTSTART;TZID=Europe/Stockholm:20260629T143000
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UID:submissions.pasc-conference.org_PASC26_sess101_msa123@linklings.com
SUMMARY:Performance-Portable Extreme-Scale Virtual Screening on Heterogene
 ous HPC Systems
DESCRIPTION:Gianmarco Accordi, Leonardo Beltrame, Davide Gadioli, and Gian
 luca Palermo (Politecnico di Milano)\n\ngianfi\n12:21 PM\n\nTitle:\nPerfor
 mance-Portable Extreme-Scale Virtual Screening on Heterogeneous HPC System
 s\n\nAbstract:\nVirtual screening is an early stage of drug discovery that
  ranks a chemical library by estimating the interaction strength between d
 rug candidates and target proteins. Recent work demonstrate how increasing
  the number of candidates evaluated in-silico increases the probability of
  finding promising drugs. Given its embarrassingly parallel nature and the
  computation effort required by extreme-scale virtual screening campaign, 
 high-performance computing (HPC) systems are the natural target platform.\
 nModern HPC systems are characterized by hardware heterogeneity, where nod
 es rely on accelerators from different vendors, raising functional and per
 formance portability challenges. We present the evolution of LiGen, the vi
 rtual screening engine of the EXSCALATE platform, toward performance-porta
 ble execution across GPU-based HPC systems.\nLiGen adopts a batched strate
 gy to exploit accelerator parallelism, combining architecture-aware worklo
 ad partitioning with out-of-kernel optimizations that adapt execution para
 meters to device characteristics. To further analyze portability aspects, 
 we developed muDock, a molecular docking mini-application derived from the
  widely used AutoDock implementation, preserving representative computatio
 nal patterns while enabling cross-architecture performance evaluation.\nEx
 perimental results across GPU and CPU platforms analyze the impact of prog
 ramming models and architectural features on achieved throughput and effic
 iency.\n\nDomain: Engineering, Computational Methods and Applied Mathemati
 cs\n\nSession Chair: Andrey Alekseenko (KTH Royal Institute of Technology,
  PDC Center for High Performance Computing)\n\n
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