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. Also, rumors suggest that achieving satisfactory performances on supercomputers across multiple nodes is impossible. The aim of this paper is to explain how containers can leverage the potential of high-speed networks for inter-node communications with UCX on Fram and Betzy (from the Norwegian national e-infrastructure provider). It is also shown how to achieve near-native performance on LUMI (EuroHPC’s flagship) despite a “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, demonstrate that containerized applications work just as well as their bare-metal counterparts, are portable and provide bit-for-bit reproducibility on different platforms. Containers are therefore highly recommended to minimize deployment and porting issues i) for AaaS (Applications as a Service) coming with all the necessary software environment (rather than source code only); and 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.
Unlocking the Potential of Containers in Scientific Computing to Achieve Bitwise Reproducibility, Portability and Performance
Example of monthly mean reference height (i.e., at 2 m) air temperature (TREFHT) expressed in kelvin obtained with CESM2.3 and corresponding to a typical situation in January 2000, starting from a global 1 grid which is progressively increased by a factor of 4 over the Arctic, and exhibits a further 2 resolution refinement over Greenland and Iceland.
Figure-5 From: Unlocking the Potential of Containers in Scientific Computing to Achieve Bitwise Reproducibility, Portability and Performance
List all the nanopublications related to the paper with DOI: https://doi.org/10.1007/978-3-031-86240-3_4
This is the Research Object related to the paper https://doi.org/10.1007/978-3-031-86240-3_4
Research Object related to the paper DOI:10.1007/978-3-031-86240-3_4
Research Object related to the paper: Iaquinta, J., Fouilloux, A. (2025). Unlocking the Potential of Containers in Scientific Computing to Achieve Bitwise Reproducibility, Portability and Performance. In: Azab, A., Malkiewicz, T. (eds) Nordic e-Infrastructure Tomorrow. NeIC 2024. Communications in Computer and Information Science, vol 2398. Springer, Cham. https://doi.org/10.1007/978-3-031-86240-3_4
Fouilloux, Anne, and Jean Iaquinta. "Unlocking the Potential of Containers in Scientific Computing to Achieve Bitwise Reproducibility, Portability and Performance." ROHub. Apr 21 ,2025. https://w3id.org/ro-id/231a8eab-7612-4b18-b4d1-dd7cf68628cf.
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Folder containing the generated papers. The papers were generated by ChatGPT or other LLMs. All the generated documents used free plan e.g. the documents were generated at no cost.
Version 1.0: We gave to GPT-4.1mini (free version) all the AIDA sentences generated for the paper 10.1007_978-3-031-86240-3_4 and asked to rewrite it following the template Abstract, Keywords, Introduction, Background, Discussion, Conclusion, References. We read the generated paper to spot any mistakes and we highlighted inconsistancies in yellow.
Version 2.0 generated by ChatGPT (April 2025, sikt.no). Could you write a scientific paper of 4 pages with the following sections “Abstract, Keywords, Introduction, Background, Discussion, Conclusion, References. ” with a text that needs to be long to be published in a good journal and the paper should be based on the following AIDA sentences that you will need to all references in the text (make sure to add all the AIDA sentences in the text) and add in the reference section. The reference section should list all the AIDA sentences so you need to make sure all of them are referenced in the generated text. ensure all the AIDA sentences are included and referenced properly. This will ensure completeness and meet the requirements for the publication.:
Monthly summary - Science Live (April 2025).pdf
The FAIR2Adapt community is dedicated to advancing climate change adaptation in Europe by promoting FAIR and open data sharing to enhance the accessibility, interoperability, and usability of environmental and socio-economic data in support of climate change adaptation efforts.
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Fram, Betzy, and LUMI supercomputers, equipped with InfiniBand and HPE Slingshot interconnects, provide high bandwidth, low latency networks for MPI based parallel computing .
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GigaByte/second) on Fram and Betzy, matching host installed OpenMPI . . . On LUMI, containers with MPICH . . and OFI swapped Slingshot libraries achieve identical bandwidth to CrayMPICH . a .
Unlocking the Potential of Containers in Scientific Computing to Achieve Bitwise Reproducibility, Portability and Performance.
Iaquinta, J., Fouilloux, A. (2025). Unlocking the Potential of Containers in Scientific Computing to Achieve Bitwise Reproducibility, Portability and Performance.
Containers provide excellent performance, portability, and bit for bit reproducibility for HPC applications like CESM, simplifying workflows and reducing deployment time. https://w id.org/np/RAisCNBIy b KxWJo uPmvkf PSRAdt NBq Aug KAKU .
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Containers can achieve near native performance and reproducibility in HPC using open source tools, overcoming proprietary library limitations on supercomputers like LUMI. https://w id.org/np/RA SFYwZmDw e rLiResVh VKiRsnIrzcoMl atf Lk .
Unlocking the Potential of Containers in Scientific Computing to Achieve
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On Fram, Betzy, and LUMI, containerized CESM . simulations outperform host installed setups, achieving up to higher model throughput on LUMI, measured as simulated years per day .
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