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@INPROCEEDINGS{Dabah:1019056,
      author       = {Dabah, Adel and Herten, Andreas},
      title        = {{MSA} for {P}olymer {S}imulations: {O}ptimizing {GPU} and
                      {CPU} {S}imulations of {ME}x{M}e{M}o},
      reportid     = {FZJ-2023-05116},
      year         = {2023},
      note         = {The MExMeMo Project aims to create a digital twin for the
                      optimization, validation, and fabrication of polymers
                      (materials) by combining two very different simulations in
                      time, length, and scale using Modular Supercomputing
                      Architecture (MSA). On one hand, particle dynamic methods
                      track individual particles or elements, offering a higher
                      level of detail and accuracy in capturing the behavior of
                      materials. However, this level of detail increases
                      computational requirements, including longer simulation
                      times, larger memory requirements, and higher processing
                      power, making it a good candidate for GPUs (JUWELS Booster).
                      On the other hand, continuum methods provide averaged
                      results over a given area, sacrificing some level of detail
                      in favor of computational efficiency and high scalability,
                      and therefore map well to CPUs (JUWELS Cluster).JSC aims to
                      enable such workloads using the MSA concept developed as
                      part of the DEEP projects on heterogeneous architectures.
                      JSC also contributes to building a coordinator framework for
                      orchestrating and managing resources and data flow between
                      the two coupled applications, as well as optimizing the two
                      simulations on their respective hardware. Preliminary
                      optimization results allowed for doubling the memory
                      throughput of the SOMA application and improving the
                      relevant metric (TPS, timesteps per second) up to 2.2x,
                      resulting in a reduction in power consumption by a factor of
                      three. In the future, the project aims to incorporate a
                      machine-learning solution for defect detection and develop a
                      decision framework to reduce
                      time-to-solution/energy-to-solution. Finally, the project
                      aims to validate simulation data via a vertical integration
                      of simulation results with membrane fabrication. MExMeMo is
                      funded by the Bundesministerium für Bildung und Forschung
                      (BMBF) under grant 16ME0660. BMBF receives funds from the
                      European Union-NextGenerationEU.},
      abstract     = {The MExMeMo Project aims to create a digital twin for the
                      optimization, validation, and fabrication of polymers
                      (materials) by combining two very different simulations in
                      time, length, and scale using Modular Supercomputing
                      Architecture (MSA). On one hand, particle dynamic methods
                      track individual particles or elements, offering a higher
                      level of detail and accuracy in capturing the behavior of
                      materials. However, this level of detail increases
                      computational requirements, including longer simulation
                      times, larger memory requirements, and higher processing
                      power, making it a good candidate for GPUs (JUWELS Booster).
                      On the other hand, continuum methods provide averaged
                      results over a given area, sacrificing some level of detail
                      in favor of computational efficiency and high scalability,
                      and therefore map well to CPUs (JUWELS Cluster).JSC aims to
                      enable such workloads using the MSA concept developed as
                      part of the DEEP projects on heterogeneous architectures.
                      JSC also contributes to building a coordinator framework for
                      orchestrating and managing resources and data flow between
                      the two coupled applications, as well as optimizing the two
                      simulations on their respective hardware. Preliminary
                      optimization results allowed for doubling the memory
                      throughput of the SOMA application and improving the
                      relevant metric (TPS, timesteps per second) up to 2.2x,
                      resulting in a reduction in power consumption by a factor of
                      three. In the future, the project aims to incorporate a
                      machine-learning solution for defect detection and develop a
                      decision framework to reduce
                      time-to-solution/energy-to-solution. Finally, the project
                      aims to validate simulation data via a vertical integration
                      of simulation results with membrane fabrication.},
      month         = {Dec},
      date          = {2023-12-05},
      organization  = {JSC’s End-of-Year Colloquium 2023,
                       Jülich (Germany), 5 Dec 2023 - 5 Dec
                       2023},
      subtyp        = {Other},
      cin          = {JSC},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {5112 - Cross-Domain Algorithms, Tools, Methods Labs (ATMLs)
                      and Research Groups (POF4-511) / MExMeMo - Virtuelles
                      skalenübergreifendes Design zur Teilchensimulation mittels
                      Modularem (16ME0660) / ATML-X-DEV - ATML Accelerating
                      Devices (ATML-X-DEV)},
      pid          = {G:(DE-HGF)POF4-5112 / G:(BMBF)16ME0660 /
                      G:(DE-Juel-1)ATML-X-DEV},
      typ          = {PUB:(DE-HGF)24},
      doi          = {10.34734/FZJ-2023-05116},
      url          = {https://juser.fz-juelich.de/record/1019056},
}