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DTSTART:19700308T020000
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DTSTAMP:20260522T150116Z
LOCATION:D171/173
DTSTART;TZID=America/Chicago:20181116T084000
DTEND;TZID=America/Chicago:20181116T085500
UID:submissions.supercomputing.org_SC18_sess145_ws_p3hpc103@linklings.com
SUMMARY:High-Performance Molecular Dynamics Simulation for Biological and 
 Materials Sciences: Challenges of Performance Portability
DESCRIPTION:Ada Sedova (Oak Ridge National Laboratory); John D. Eblen (Uni
 versity of Tennessee); Reuben Budiardja and Arnold Tharrington (Oak Ridge 
 National Laboratory); and Jeremy C. Smith (Oak Ridge National Laboratory, 
 University of Tennessee)\n\nHighly-optimized parallel molecular dynamics p
 rograms have, in recent years, allowed researchers to achieve ground-break
 ing results in biological and materials sciences. This type of performance
  has come at the expense of portability: a significant effort is required 
 for performance optimization on each new architecture. Using a metric that
  emphasizes speedup and time-to-solution, we analyze the code-bases and pe
 rformance portabilities of four different high-performing molecular dynami
 cs programs-- GROMACS, NAMD, LAMMPS and CP2K--  each having a particular s
 cope of application. We find that for all four programs, the contributions
  of the non-portable components to speed are essential to the programs' pe
 rformances; without them we see a reduction in time-to-solution of a magni
 tude that is insufferable to domain scientists. We discuss possible soluti
 ons to this difficult problem, which must come from developers, industry a
 nd funding institutions, and possibly new developments in programming lang
 uages.\n\nTag: Heterogeneous Systems, Performance\n\nRegistration Category
 : Workshop Reg Pass\n\nSession Chair: Rob Neely (Lawrence Livermore Nation
 al Laboratory)\n\n
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