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DTSTART:19700308T020000
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DTSTAMP:20260522T150117Z
LOCATION:C140/142
DTSTART;TZID=America/Chicago:20181114T140000
DTEND;TZID=America/Chicago:20181114T143000
UID:submissions.supercomputing.org_SC18_sess204_pap506@linklings.com
SUMMARY:Accelerating Quantum Chemistry with Vectorized and Batched Integra
 ls
DESCRIPTION:Hua Huang and Edmond Chow (Georgia Institute of Technology)\n\
 nThis paper presents the first quantum chemistry calculations using a rece
 ntly developed vectorized library for computing electron repulsion integra
 ls. To lengthen the SIMD loop and thus improve SIMD utilization, the appro
 ach used in this paper is to batch together the computation of multiple in
 tegrals that have the same code path. The standard approach is to compute 
 integrals one at a time, and thus a batching procedure had to be developed
 . This paper shows proof-of-concept and demonstrates the performance gains
  possible when the batched approach is used. Batching also enables certain
  optimizations when the integrals are used to compute the Fock matrix. We 
 further describe several other optimizations that were needed to obtain up
  to a 270% speedup over the no batching version of the code, making a comp
 elling case for adopting the presented techniques in quantum chemistry sof
 tware.\n\nTag: Algorithms, Applications, Computational Physics, Scientific
  Computing\n\nRegistration Category: Tech Program Reg Pass\n\nSession Chai
 r: Erik Draeger (Lawrence Livermore National Laboratory (LLNL), Center for
  Applied Scientific Computing)\n\n
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