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- 18d3e6d6-e559-4e43-b464-55275bd14708 description "The modern form of containers, as popularly known through platforms like Docker, Singularity (Apptainer), Podman or Charliecloud, to cite only a few, began to take shape over a decade ago. However, the fundamentals behind containerization and actual benefits of containers in scientific computing remain largely unclear to a vast majority of users. In fact, there is a significant gap between simplistic “Hello world” examples found online and real scientific applications. Rumors suggest that achieving satisfactory performance on supercomputers across multiple nodes is impossible. This paper describes how to leverage the full potential of high-speed networks for inter-node communications with UCX on Fram and Betzy (from the Norwegian national e-infrastructure). It is then explained how to achieve near-native performance on Lumi (EuroHPC's flagship) despite its OFI "Slingshot-11" interconnect and proprietary library. Results obtained in the standard OSU Micro-benchmarks tests for latency and bandwidth and with a fully-fledged climate model show that containerized applications work just as well as "bare-metal", are portable and provide bit-for-bit reproducibility on different platforms. Containers are therefore highly recommended to minimize deployment and porting issues \emph{i)} for AaaS (Applications as a Service) coming with all the necessary software environment (rather than source code only); and \emph{ii)} so that HPC users do not have to rely on anybody to install what they need and can be operational within minutes whilst still getting top performance." assertion.
- 18d3e6d6-e559-4e43-b464-55275bd14708 description "The modern form of containers, as popularly known through platforms like Docker, Singularity (Apptainer), Podman or Charliecloud, to cite only a few, began to take shape over a decade ago. However, the fundamentals behind containerization and actual benefits of containers in scientific computing remain largely unclear to a vast majority of users. In fact, there is a significant gap between simplistic “Hello world” examples found online and real scientific applications. Rumors suggest that achieving satisfactory performance on supercomputers across multiple nodes is impossible. This paper describes how to leverage the full potential of high-speed networks for inter-node communications with UCX on Fram and Betzy (from the Norwegian national e-infrastructure). It is then explained how to achieve near-native performance on Lumi (EuroHPC's flagship) despite its OFI "Slingshot-11" interconnect and proprietary library. Results obtained in the standard OSU Micro-benchmarks tests for latency and bandwidth and with a fully-fledged climate model show that containerized applications work just as well as "bare-metal", are portable and provide bit-for-bit reproducibility on different platforms. Containers are therefore highly recommended to minimize deployment and porting issues \emph{i)} for AaaS (Applications as a Service) coming with all the necessary software environment (rather than source code only); and \emph{ii)} so that HPC users do not have to rely on anybody to install what they need and can be operational within minutes whilst still getting top performance." assertion.
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- 18d3e6d6-e559-4e43-b464-55275bd14708 cite-as "Fouilloux, Anne, and Jean Iaquinta. "Unveiling the Potential of Containers in Scientific Computing." ROHub. Feb 24 ,2024. https://w3id.org/ro-id/18d3e6d6-e559-4e43-b464-55275bd14708." assertion.
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