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DTSTART;TZID=America/Chicago:20181115T083000
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UID:submissions.supercomputing.org_SC18_sess327_spost141@linklings.com
SUMMARY:PotC: Many-Body Potential Implementations à La Carte
DESCRIPTION:Markus Höhnerbach (RWTH Aachen University)\n\nMolecular dynami
 cs is a valuable investigation tool for simulations in computational chemi
 stry and materials science. In these simulations, atoms move according to 
 so-called potentials, functions that typically describe the distance-depen
 dent interactions between pairs of atoms. For some applications more compl
 ex "many-body potentials" are required.   From a HPC perspective, such pot
 entials pose challenges: small neighborhoods hinder vectorization; redunda
 nt force expressions are tedious and error prone to derive; the implementa
 tions are large, runtime-critical, and can not be broken into simpler "ker
 nels''.  Consequently, only selected many-body potentials receive optimiza
 tions---with major effort.\n\nPotC is a DSL for MD potentials and correspo
 nding compiler to generate high-performance implementations.  The compiler
  centralizes optimization knowledge for many-body potentials, and unburden
 s users from manual optimization and force derivation.  The performance op
 timization of the generated code is still work-in-progress.  However, inde
 pendent of performance, the tool can also be applied when prototyping, tes
 ting, or possibly symbolically manipulating potentials.\n\nRegistration Ca
 tegory: Tech Program Reg Pass, Exhibits Reg Pass\n\n
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