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DTSTART:19700308T020000
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DTSTAMP:20210402T160554Z
LOCATION:Track 4
DTSTART;TZID=America/New_York:20201111T112000
DTEND;TZID=America/New_York:20201111T114000
UID:submissions.supercomputing.org_SC20_sess201_ws_ia111@linklings.com
SUMMARY:Parallelizing Irregular Computations for Molecular Docking
DESCRIPTION:Workshop\n\nParallelizing Irregular Computations for Molecular
  Docking\n\nSolis-Vasquez, Santos-Martins, Tillack, Koch, Eberhardt...\n\n
 AUTODOCK is a molecular docking software widely used in computational drug
  design. Its time-consuming executions have motivated the development of A
 UTODOCK-GPU, an OpenCL-accelerated version that can run on GPUs and CPUs. 
 This work discusses the development of AUTODOCK-GPU from a programming per
 spective, detailing how our design addresses the irregularity of AUTODOCK 
 while pushing towards higher performance.  Details on required data transf
 ormations, re-structuring of complex functionality, as well as the perform
 ance impact of\ndifferent configurations are also discussed. While AUTODOC
 K-GPU reaches speedup factors of 373x on a Titan V GPU and 58x on a 48-cor
 e Xeon Platinum 8175M CPU, experiments show that performance gains are hig
 hly dependent on the molecular complexity under analysis. Finally, we summ
 arize our preliminary experiences when porting AUTODOCK onto FPGAs.\n\nReg
 istration Category: Workshop Reg Pass
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