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UID:submissions.supercomputing.org_SC24_sess533_post204@linklings.com
SUMMARY:Generating Coupled Cluster Code for Modern Distributed Memory Tens
 or Software
DESCRIPTION:Jan Brandejs, Johann Pototschnig, and Trond Saue (Laboratoire 
 de Chimie et Physique Quantiques)\n\nScientific groups are struggling to a
 dapt their codes to quickly-developing GPU-based HPC platforms. The domain
  of distributed coupled cluster (CC) calculations is not an exception. Mor
 eover, our applications to tiny QED effects require higher-order CC which 
 include thousands of tensor contractions, which makes automatic treatment 
 imperative.\n\nThe challenge is to allow efficient implementation by captu
 ring key symmetries of the problem, while retaining the abstraction from t
 he hardware. We present the tensor programming framework tenpi, which seek
 s to find this balance. It features a Python library user interface, globa
 l optimization of intermediates, a visualization module and Fortran code g
 enerator that bridges the DIRAC package for relativistic molecular calcula
 tions to tensor contraction libraries. tenpi brings higher-order CC functi
 onality to the massively parallel module of DIRAC. The architecture and de
 sign decision schemes are accompanied by benchmarks and by first productio
 n calculations on Summit, Frontier and LUMI along with state-of-the-art te
 nsor contraction software.\n\nRegistration Category: Tech Program Reg Pass
 , Exhibits Reg Pass\n\nSession Chairs: Ayesha Afzal (Friedrich-Alexander U
 niversity, Erlangen-Nuremberg; Erlangen National High Performance Computin
 g Center); Sally Ellingson (University of Kentucky); and Alan Sussman (Uni
 versity of Maryland)\n\n
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