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DTSTART:19700308T020000
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DTSTAMP:20230124T171521Z
LOCATION:C155
DTSTART;TZID=America/Chicago:20221113T135300
DTEND;TZID=America/Chicago:20221113T141500
UID:submissions.supercomputing.org_SC22_sess428_ws_p3hpc122@linklings.com
SUMMARY:Toward Cross-Platform Portability of Coupled-Cluster Methods with 
 Perturbative Triples Using SYCL
DESCRIPTION:Workshop\n\nToward Cross-Platform Portability of Coupled-Clust
 er Methods with Perturbative Triples Using SYCL\n\nBagusetty, Panyala, Bro
 wn, Kirk\n\nTensor contractions form the fundamental computational operati
 on of computational chemistry and more notably, these contractions dictate
  the performance of widely used coupled-cluster (CC) methods in computatio
 nal chemistry.  In this work, we study a single-source, cross-platform C++
  abstraction layer programming model, SYCL for the application related to 
 the computational chemistry methods such as CCSD(T) coupled-cluster formal
 ism.  An existing optimized CUDA implementation was migrated to SYCL to ma
 ke use of the novel algorithm that provides tractable GPU memory needs for
  solving high-dimensional tensor contractions for accelerating CCSD(T).  W
 e present the cross-platform performance achieved using SYCL implementatio
 ns for the non-iterative triples contribution of CCSD(T) formalism which i
 s considered as the performance bottle neck on Nvidia A100 and AMD Instinc
 t MI250X.  Additionally, we also draw comparisons of similar performance m
 etrics from vendor-based native programming models such as CUDA and ROCm H
 IP.\n\nSession Format: Recorded\n\nTag: Performance Portability\n\nRegistr
 ation Category: Workshop Reg Pass
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