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DTSTAMP:20211207T055404Z
LOCATION:223
DTSTART;TZID=America/Chicago:20211115T105500
DTEND;TZID=America/Chicago:20211115T112000
UID:submissions.supercomputing.org_SC21_sess332_ws_pdsw104@linklings.com
SUMMARY:Understanding the I/O Impact on the Performance of High-Throughput
  Molecular Docking
DESCRIPTION:Workshop\n\nUnderstanding the I/O Impact on the Performance of
  High-Throughput Molecular Docking\n\nMarkidis, Gadioli, Gadioli, Palermo\
 n\nHigh-throughput molecular docking is a data-driven simulation methodolo
 gy to estimate millions of molecules' position and interaction strength (l
 igands) when interacting with a given protein site. Because of its data-dr
 iven nature, the high-throughput molecular docking performance depends on 
 how fast we can ingest data into the processing pipeline and how efficient
 ly we can write molecular docking results to a shared file. In this work, 
 we characterize the I/O performance of a high-performance high-throughput 
 molecular docking application, called Docker-HT, running on a supercompute
 r up to 512 computing nodes with two different parallel I/O configurations
 . We show that a tuned I/O configuration can improve the overall parallel 
 efficiency from 71% to 90% on 512 nodes and identify and solve a performan
 ce degradation observed when running on 16 and 32 nodes.\n\nTag: Data Anal
 ytics, Data Management, File Systems and I/O, Storage\n\nRegistration Cate
 gory: Workshop Reg Pass
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