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DTSTAMP:20250626T233526Z
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UID:submissions.supercomputing.org_SC24_sess533_post250@linklings.com
SUMMARY:Performance of LAMMPS-SNAP in Different Runtime Environments
DESCRIPTION:Shubh Pachchigar (San Francisco State University, NERSC at LBN
 L (Lawrence Berkeley National Laboratory)) and Adam Lavely, Rahulkumar Gay
 atri, and Brandon Cook (NERSC at LBNL (Lawrence Berkeley National Laborato
 ry))\n\nLAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator)
  is a widely used molecular dynamics simulator. It is used here to simulat
 e the high-pressure BC8 phase of carbon using the Spectral Neighbor Analys
 is Potential (SNAP). This simulation employs the Kokkos C++ performance po
 rtability layer for its inter-atomic potential calculations in SNAP on GPU
 s. We evaluate LAMMPS’ performance across different programming environmen
 ts and MPI implementations on two leadership-class supercomputers, Perlmut
 ter at NERSC and Frontier at OLCF. Additionally, we analyze performance tr
 ends within containerized environments. Our systematic empirical study ass
 esses various configurations on these systems to provide insights and reco
 mmendations for optimizing application performance. This study aims to gui
 de users in selecting the most effective setup for their application.\n\nR
 egistration Category: Tech Program Reg Pass, Exhibits Reg Pass\n\nSession 
 Chairs: Ayesha Afzal (Friedrich-Alexander University, Erlangen-Nuremberg; 
 Erlangen National High Performance Computing Center); Sally Ellingson (Uni
 versity of Kentucky); and Alan Sussman (University of Maryland)\n\n
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