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The imbalanced I/O load on large parallel file systems affects the parallel I/O performance of high-performance computing (HPC) applications. One of the main reasons for I/O imbalances is the lack of a global view of system-wide resource consumption. While approaches to address the problem already exist, the diversity of HPC workloads combined with different file striping patterns prevents widespread adoption of these approaches. In addition, load-balancing techniques should be transparent to client applications. To address these issues, we proposeTarazu, an end-to-end control plane where clients transparently and adaptively write to a set of selected I/O servers to achieve balanced data placement. Our control plane leverages real-time load statistics for global data placement on distributed storage servers, while our design model employs trace-based optimization techniques to minimize latency for I/O load requests between clients and servers and to handle multiple striping patterns in files. We evaluate our proposed system on an experimental cluster for two common use cases: the synthetic I/O benchmark IOR and the scientific application I/O kernel HACC-I/O. We also use a discrete-time simulator with real HPC application traces from emerging workloads running on the Summit supercomputer to validate the effectiveness and scalability ofTarazuin large-scale storage environments. The results show improvements in load balancing and read performance of up to 33% and 43%, respectively, compared to the state-of-the-art.
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End-to-end AI framework for interpretable prediction of molecular and crystal properties
Abstract We introduce an end-to-end computational framework that allows for hyperparameter optimization using theDeepHyperlibrary, accelerated model training, and interpretable AI inference. The framework is based on state-of-the-art AI models includingCGCNN,PhysNet,SchNet,MPNN,MPNN-transformer, andTorchMD-NET. We employ these AI models along with the benchmarkQM9,hMOF, andMD17datasets to showcase how the models can predict user-specified material properties within modern computing environments. We demonstrate transferable applications in the modeling of small molecules, inorganic crystals and nanoporous metal organic frameworks with a unified, standalone framework. We have deployed and tested this framework in the ThetaGPU supercomputer at the Argonne Leadership Computing Facility, and in the Delta supercomputer at the National Center for Supercomputing Applications to provide researchers with modern tools to conduct accelerated AI-driven discovery in leadership-class computing environments. We release these digital assets as open source scientific software in GitLab, and ready-to-use Jupyter notebooks in Google Colab.
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- Award ID(s):
- 2209892
- PAR ID:
- 10427183
- Publisher / Repository:
- IOP Publishing
- Date Published:
- Journal Name:
- Machine Learning: Science and Technology
- Volume:
- 4
- Issue:
- 2
- ISSN:
- 2632-2153
- Page Range / eLocation ID:
- Article No. 025036
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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