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DTSTAMP:20211207T054802Z
LOCATION:220-221
DTSTART;TZID=America/Chicago:20211117T103000
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UID:submissions.supercomputing.org_SC21_sess159_pap578@linklings.com
SUMMARY:Enabling Large-Scale Correlated Electronic Structure Calculations:
  Scaling the RI-MP2 Method on Summit
DESCRIPTION:Paper\n\nEnabling Large-Scale Correlated Electronic Structure 
 Calculations: Scaling the RI-MP2 Method on Summit\n\nBarca, Gálvez Vallejo
 , Poole, Alkan, Stocks...\n\nSecond-order Möller-Plesset perturbation theo
 ry using the Resolution-of-the-Identity approximation (RI-MP2) is a state-
 of-the-art approach to accurately estimate many-body electronic correlatio
 n effects. This is critical for predicting the physicochemical properties 
 of complex molecular systems; however, the scale of these calculations is 
 limited by their extremely high computational cost. In this paper, a novel
  many-GPU algorithm and implementation of a molecular-fragmentation-based 
 RI-MP2 method are presented that enable correlated calculations on over 18
 0,000 electrons and 45,000 atoms using up to the entire Summit supercomput
 er in 12 minutes. The implementation demonstrates remarkable speedups with
  respect to other current GPU and CPU codes, excellent strong scalability 
 on Summit achieving 89.1% parallel efficiency on 4600 nodes, and shows nea
 rly-ideal weak scaling up to 612 nodes. This work makes feasible ab initio
  correlated quantum chemistry calculations on significantly larger molecul
 ar scales than before, with a potential for major impact on progress in ch
 emical, physical, biological and engineering sciences.\n\nTag: Application
 s\n\nRegistration Category: Tech Program Reg Pass
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