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DTSTART:19700308T020000
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DTSTART;TZID=America/New_York:20241118T141500
DTEND;TZID=America/New_York:20241118T141800
UID:submissions.supercomputing.org_SC24_sess753_ws_whpc102@linklings.com
SUMMARY:Containerizing Real-time Streaming of Scientific Data in HPC: Chal
 lenges and Solutions
DESCRIPTION:Vijayalakshmi Saravanan (University of Texas at Tyler)\n\nIn t
 his paper, we will explore the containerization focusing on scientific sim
 ulation data such as NWCHEM and the Open Catalyst OCP. Additionally, how s
 ingularity containers are used to containerize HPC applications. We run di
 fferent machine learning frameworks with and without Singularity container
 s show their performance and challenges of integrating containerization te
 chnologies within High-Performance Computing (HPC) environments, particula
 rly for applications in computational chemistry and materials science. We 
 also highlighted the limitations of traditional containerization tools suc
 h as Docker in supercomputing contexts and introduces Singularity as a mor
 e suitable alternative tailored to HPC requirements. By analyzing the cont
 ainerization process of NWChem and OCP project at the PERLMUTTER supercomp
 uter at LBNL, we illustrate how Singularity effectively addresses HPC-spec
 ific needs while ensuring performance and scalability. Our findings offer 
 valuable insights for optimizing containerization strategies for complex s
 cientific software in advanced computing environments.\n\nTag: Broader Eng
 agement, HPC in Society, Inclusivity\n\nRegistration Category: Workshop Re
 g Pass\n\nSession Chairs: Elsa J. Gonsiorowski (Lawrence Livermore Nationa
 l Laboratory (LLNL)) and Mozhgan Kabiri chimeh (NVIDIA Corporation)\n\n
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