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DTSTAMP:20181221T160904Z
LOCATION:C2/3/4 Ballroom
DTSTART;TZID=America/Chicago:20181113T083000
DTEND;TZID=America/Chicago:20181113T170000
UID:submissions.supercomputing.org_SC18_sess325_spost141@linklings.com
SUMMARY:PotC: Many-Body Potential Implementations à La Carte
DESCRIPTION:ACM Student Research Competition, Poster\nTech Program Reg Pas
 s, Exhibits Reg Pass\n\nPotC: Many-Body Potential Implementations à La Car
 te\n\nHöhnerbach\n\nMolecular dynamics is a valuable investigation tool fo
 r simulations in computational chemistry and materials science. In these s
 imulations, atoms move according to so-called potentials, functions that t
 ypically describe the distance-dependent interactions between pairs of ato
 ms. For some applications more complex "many-body potentials" are required
 .   From a HPC perspective, such potentials pose challenges: small neighbo
 rhoods hinder vectorization; redundant force expressions are tedious and e
 rror prone to derive; the implementations are large, runtime-critical, and
  can not be broken into simpler "kernels''.  Consequently, only selected m
 any-body potentials receive optimizations---with major effort.\n\nPotC is 
 a DSL for MD potentials and corresponding compiler to generate high-perfor
 mance implementations.  The compiler centralizes optimization knowledge fo
 r many-body potentials, and unburdens users from manual optimization and f
 orce derivation.  The performance optimization of the generated code is st
 ill work-in-progress.  However, independent of performance, the tool can a
 lso be applied when prototyping, testing, or possibly symbolically manipul
 ating potentials.
URL:https://sc18.supercomputing.org/presentation/?id=spost141&sess=sess325
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