Publications

Publication

Bhatia, Harsh, Robert M. Kirby, Valerio Pascucci, and Peer-Timo Bremer. 2021. “Vector Field Decompositions Using Multiscale Poisson Kernel.” IEEE Transactions on Visualization and Computer Graphics 27 (9): 3781–93. https://doi.org/10.1109/tvcg.2020.2984413.

20212.3.4.16 ALPINE

Petrone, Floriana, Norman Abrahamson, David McCallen, Arben Pitarka, and Arthur Rodgers. 2021. “Engineering Evaluation of the EQSIM Simulated Ground‐motion Database: The San Francisco Bay Area Region.” Earthquake Engineering & Structural Dynamics 50 (15): 3939–61. https://doi.org/10.1002/eqe.3540.

20212.2.3.03 EQSIMDOE_SC_ASCR

Trott, Christian, Luc Berger-Vergiat, David Poliakoff, Sivasankaran Rajamanickam, Damien Lebrun-Grandie, Jonathan Madsen, Nader Al Awar, Milos Gligoric, Galen Shipman, and Geoff Womeldorff. 2021. “The Kokkos EcoSystem: Comprehensive Performance Portability for High Performance Computing.” Computing in Science & Engineering 23 (5): 10–18. https://doi.org/10.1109/mcse.2021.3098509.

20212.3.1.18 RAJA/Kokkos

Fedeli, L., A. Sainte-Marie, N. Zaim, M. Thévenet, J. L. Vay, A. Myers, F. Quéré, and H. Vincenti. 2021. “Probing Strong-Field QED with Doppler-Boosted Petawatt-Class Lasers.” Physical Review Letters 127 (11). https://doi.org/10.1103/physrevlett.127.114801.

20212.2.2.06 WarpXDOE_SC_ASCR, DOE_SC_HEP

Alexander, Francis J, James Ang, Jenna A Bilbrey, Jan Balewski, Tiernan Casey, Ryan Chard, Jong Choi, et al. 2021. “Co-Design Center for Exascale Machine Learning Technologies (ExaLearn).” The International Journal of High Performance Computing Applications 35 (6): 598–616. https://doi.org/10.1177/10943420211029302.

20212.2.6.08 ExaLearn

Acer, Seher, Ariful Azad, Erik G Boman, Aydın Buluç, Karen D. Devine, SM Ferdous, Nitin Gawande, et al. 2021. “EXAGRAPH: Graph and Combinatorial Methods for Enabling Exascale Applications.” The International Journal of High Performance Computing Applications 35 (6): 553–71. https://doi.org/10.1177/10943420211029299.

20212.2.6.07 ExaGraph

Sitaraman, Hariswaran, Shashank Yellapantula, Marc T. Henry de Frahan, Bruce Perry, Jon Rood, Ray Grout, and Marc Day. 2021. “Adaptive Mesh Based Combustion Simulations of Direct Fuel Injection Effects in a Supersonic Cavity Flame-Holder.” Combustion and Flame 232 (October): 111531. https://doi.org/10.1016/j.combustflame.2021.111531.

20212.2.6.05 AMREX

Sitaraman, Hariswaran, Shashank Yellapantula, Marc T. Henry de Frahan, Bruce Perry, Jon Rood, Ray Grout, and Marc Day. 2021. “Adaptive Mesh Based Combustion Simulations of Direct Fuel Injection Effects in a Supersonic Cavity Flame-Holder.” Combustion and Flame 232 (October): 111531. https://doi.org/10.1016/j.combustflame.2021.111531.

20212.2.2.02 Combustion-PeleDOE_SC_ASCR, DOE_SC_BES

Vay, J.-L., A. Huebl, R. Lehe, N.M. Cook, R.J. England, U. Niedermayer, P. Piot, F. Tsung, and D. Winklehner. 2021. “Modeling of Advanced Accelerator Concepts.” Journal of Instrumentation 16 (10): T10003. https://doi.org/10.1088/1748-0221/16/10/t10003.

20212.2.2.06 WarpXDOE_SC_ASCR, DOE_SC_HEP

Sagan, D., M. Berz, N.M. Cook, Y. Hao, G. Hoffstaetter, A. Huebl, C.-K. Huang, et al. 2021. “Simulations of Future Particle Accelerators: Issues and Mitigations.” Journal of Instrumentation 16 (10): T10002. https://doi.org/10.1088/1748-0221/16/10/t10002.

20212.2.2.06 WarpXDOE_SC_ASCR, DOE_SC_HEP

Lyngaas, Isaac, Matt Norman, and Youngsung Kim. 2021. “SAM++: Porting the E3SM-MMF Cloud Resolving Model Using a C++ Portability Library.” The International Journal of High Performance Computing Applications, October, 109434202110444. https://doi.org/10.1177/10943420211044495.

20212.2.3.05 E3SM-MMFDOE_SC_ASCR, DOE_SC_BER

Grützmacher, Thomas, Hartwig Anzt, and Enrique S. Quintana‐Ortí. 2021. “Using Ginkgo’s Memory Accessor for Improving the Accuracy of Memory‐bound Low Precision BLAS.” Software: Practice and Experience, October. https://doi.org/10.1002/spe.3041.

20212.3.3.01 xSDK

Harville, Taylor, and Mark S. Gordon. 2021. “Electronic Structure Theory Calculations Using Modern Architectures: KNL Vs Haswell.” Journal of Chemical Theory and Computation 17 (11): 6910–17. https://doi.org/10.1021/acs.jctc.1c00705.

20212.2.1.03 GAMESSDOE_SC_ASCR, DOE_SC_BES

Witt, M., A. Psaltis, H. Yasin, C. Horn, M. Reichert, T. Kuroda, M. Obergaulinger, S. M. Couch, and A. Arcones. 2021. “Post-Explosion Evolution of Core-Collapse Supernovae.” The Astrophysical Journal 921 (1): 19. https://doi.org/10.3847/1538-4357/ac1a6d.

20212.2.3.01 ExaStarDOE_SC_ASCR, DOE_SC_NP

Fields, C. E., and Sean M. Couch. 2021. “Three-Dimensional Hydrodynamic Simulations of Convective Nuclear Burning in Massive Stars Near Iron Core Collapse.” The Astrophysical Journal 921 (1): 28. https://doi.org/10.3847/1538-4357/ac24fb.

20212.2.3.01 ExaStarDOE_SC_ASCR, DOE_SC_NP

Sandoval, Michael A., W. Raphael Hix, O. E. Bronson Messer, Eric J. Lentz, and J. Austin Harris. 2021. “Three-Dimensional Core-Collapse Supernova Simulations with 160 Isotopic Species Evolved to Shock Breakout.” The Astrophysical Journal 921 (2): 113. https://doi.org/10.3847/1538-4357/ac1d49.

20212.2.3.01 ExaStarDOE_SC_ASCR, DOE_SC_NP

Germann, Timothy C. 2021. “Co-Design in the Exascale Computing Project.” The International Journal of High Performance Computing Applications 35 (6): 503–7. https://doi.org/10.1177/10943420211059380.

20212.2.6 Co-Design

Sitaraman, Hariswaran, Nicholas Brunhart-Lupo, Marc Henry de Frahan, Shashank Yellapantula, Bruce Perry, Jon Rood, Ray Grout, Marc Day, Roba Binyahib, and Kenny Gruchalla. 2020. “Video: Direct Fuel Injection Effects in a Supersonic Cavity Flameholder.” 73th Annual Meeting of the APS Division of Fluid Dynamics - Gallery of Fluid Motion, November. https://doi.org/10.1103/aps.dfd.2020.gfm.v0026.

20202.2.2.02 Combustion-PeleDOE_SC_ASCR, DOE_SC_BES

Richers, Sherwood, Donald Willcox, and Nicole Ford. 2021. “Neutrino Fast Flavor Instability in Three Dimensions.” Physical Review D 104 (10). https://doi.org/10.1103/physrevd.104.103023.

20212.2.3.01 ExaStarDOE_SC_ASCR, DOE_SC_NP

Clyde, Austin, Stephanie Galanie, Daniel W. Kneller, Heng Ma, Yadu Babuji, Ben Blaiszik, Alexander Brace, et al. 2021. “High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor.” Journal of Chemical Information and Modeling 62 (1): 116–28. https://doi.org/10.1021/acs.jcim.1c00851.

20212.2.4.03 CANDLEDOE_SC_ASCR

Carson, Erin, Tomáš Gergelits, and Ichitaro Yamazaki. 2021. “Mixed Precision s ‐step Lanczos and Conjugate Gradient Algorithms.” Numerical Linear Algebra with Applications, November. https://doi.org/10.1002/nla.2425.

20212.3.3.01 xSDK

Shapoval, Olga, Remi Lehe, Maxence Thévenet, Edoardo Zoni, Yinjian Zhao, and Jean-Luc Vay. 2021. “Overcoming Timestep Limitations in Boosted-Frame Particle-in-Cell Simulations of Plasma-Based Acceleration.” Physical Review E 104 (5). https://doi.org/10.1103/physreve.104.055311.

20212.2.2.06 WarpXDOE_SC_ASCR, DOE_SC_HEP

Eggenberger Andersen, Oliver, Shuai Zha, André da Silva Schneider, Aurore Betranhandy, Sean M. Couch, and Evan P. O’Connor. 2021. “Equation-of-State Dependence of Gravitational Waves in Core-Collapse Supernovae.” The Astrophysical Journal 923 (2): 201. https://doi.org/10.3847/1538-4357/ac294c.

20212.2.3.01 ExaStarDOE_SC_ASCR, DOE_SC_NP

Zhou, Keren, Laksono Adhianto, Jonathon Anderson, Aaron Cherian, Dejan Grubisic, Mark Krentel, Yumeng Liu, Xiaozhu Meng, and John Mellor-Crummey. 2021. “Measurement and Analysis of GPU-Accelerated Applications with HPCToolkit.” Parallel Computing 108 (December): 102837. https://doi.org/10.1016/j.parco.2021.102837.

20212.3.2.08 HPCToolkit

Myers, A., A. Almgren, L.D. Amorim, J. Bell, L. Fedeli, L. Ge, K. Gott, et al. 2021. “Porting WarpX to GPU-Accelerated Platforms.” Parallel Computing 108 (December): 102833. https://doi.org/10.1016/j.parco.2021.102833.

20212.2.6.05 AMREX

Myers, A., A. Almgren, L.D. Amorim, J. Bell, L. Fedeli, L. Ge, K. Gott, et al. 2021. “Porting WarpX to GPU-Accelerated Platforms.” Parallel Computing 108 (December): 102833. https://doi.org/10.1016/j.parco.2021.102833.

20212.2.2.06 WarpXDOE_SC_ASCR, DOE_SC_HEP

Moreland, Kenneth, Robert Maynard, David Pugmire, Abhishek Yenpure, Allison Vacanti, Matthew Larsen, and Hank Childs. 2021. “Minimizing Development Costs for Efficient Many-Core Visualization Using MCD3.” Parallel Computing 108 (December): 102834. https://doi.org/10.1016/j.parco.2021.102834.

20212.3.4.13 ECP/VTK-m

Mills, Richard Tran, Mark F. Adams, Satish Balay, Jed Brown, Alp Dener, Matthew Knepley, Scott E. Kruger, et al. 2021. “Toward Performance-Portable PETSc for GPU-Based Exascale Systems.” Parallel Computing 108 (December): 102831. https://doi.org/10.1016/j.parco.2021.102831.

20212.3.3.06 PETSc/TAO

Dosanjh, Matthew G.F., Andrew Worley, Derek Schafer, Prema Soundararajan, Sheikh Ghafoor, Anthony Skjellum, Purushotham V. Bangalore, and Ryan E. Grant. 2021. “Implementation and Evaluation of MPI 4.0 Partitioned Communication Libraries.” Parallel Computing 108 (December): 102827. https://doi.org/10.1016/j.parco.2021.102827.

20212.3.1.17 OMPI-X

Couch, Sean M., Jared Carlson, Michael Pajkos, Brian W. O’Shea, Anshu Dubey, and Tom Klosterman. 2021. “Towards Performance Portability in the Spark Astrophysical Magnetohydrodynamics Solver in the Flash-X Simulation Framework.” Parallel Computing 108 (December): 102830. https://doi.org/10.1016/j.parco.2021.102830.

20212.2.3.01 ExaStarDOE_SC_ASCR, DOE_SC_NP

Balos, Cody J., David J. Gardner, Carol S. Woodward, and Daniel R. Reynolds. 2021. “Enabling GPU Accelerated Computing in the SUNDIALS Time Integration Library.” Parallel Computing 108 (December): 102836. https://doi.org/10.1016/j.parco.2021.102836.

20212.3.3.12 SUNDIALS/Hypre

Abdelfattah, Ahmad, Valeria Barra, Natalie Beams, Ryan Bleile, Jed Brown, Jean-Sylvain Camier, Robert Carson, et al. 2021. “GPU Algorithms for Efficient Exascale Discretizations.” Parallel Computing 108 (December): 102841. https://doi.org/10.1016/j.parco.2021.102841.

20212.2.6.06 CEED

Desai, Saaketh, Samuel Temple Reeve, and James F. Belak. 2022. “Implementing a Neural Network Interatomic Model with Performance Portability for Emerging Exascale Architectures.” Computer Physics Communications 270 (January): 108156. https://doi.org/10.1016/j.cpc.2021.108156.

20222.2.6.04 COPA

Harper, S.M., K. Smith, and B. Forget. 2022. “Efficient MC–CMFD Multiphysics.” Annals of Nuclear Energy 165 (January): 108773. https://doi.org/10.1016/j.anucene.2021.108773.

20222.2.2.03 ExaSMRDOE_SC_ASCR, DOE_SC_HEP, DOE_SC_FES

Peng, Ivy B., Maya B. Gokhale, Karim Youssef, Keita Iwabuchi, and Roger Pearce. 2022. “Enabling Scalable and Extensible Memory-Mapped Datastores in Userspace.” IEEE Transactions on Parallel and Distributed Systems 33 (4): 866–77. https://doi.org/10.1109/tpds.2021.3086302.

20222.3.1.19 Argo

Ghosh, Supriyo, Christopher K. Newman, and Marianne M. Francois. 2022. “Tusas: A Fully Implicit Parallel Approach for Coupled Phase-Field Equations.” Journal of Computational Physics 448 (January): 110734. https://doi.org/10.1016/j.jcp.2021.110734.

20222.2.1.05 ExaAMDOE_SC_ASCR, DOE_SC_BES

Hamilton, Steven P., Thomas M. Evans, Katherine E. Royston, and Elliott D. Biondo. 2022. “Domain Decomposition in the GPU-Accelerated Shift Monte Carlo Code.” Annals of Nuclear Energy 166 (February): 108687. https://doi.org/10.1016/j.anucene.2021.108687.

20222.2.2.03 ExaSMRDOE_SC_ASCR, DOE_SC_HEP, DOE_SC_FES

Thompson, Aidan P., H. Metin Aktulga, Richard Berger, Dan S. Bolintineanu, W. Michael Brown, Paul S. Crozier, Pieter J. in ’t Veld, et al. 2022. “LAMMPS - a Flexible Simulation Tool for Particle-Based Materials Modeling at the Atomic, Meso, and Continuum Scales.” Computer Physics Communications 271 (February): 108171. https://doi.org/10.1016/j.cpc.2021.108171.

20222.2.1.04 EXAALTDOE_SC_ASCR, DOE_SC_FES, DOE_SC_BES

Fullmer, William D., Roberto Porcu, Jordan Musser, Ann S. Almgren, and Ishan Srivastava. 2022. “The Divergence of Nearby Trajectories in Soft-Sphere DEM.” Particuology 63 (April): 1–8. https://doi.org/10.1016/j.partic.2021.06.008.

20222.2.2.04 MFIX-ExaDOE_SC_ASCR

Azad, Ariful, Oguz Selvitopi, Md Taufique Hussain, John R. Gilbert, and Aydn Buluc. 2022. “Combinatorial BLAS 2.0: Scaling Combinatorial Algorithms on Distributed-Memory Systems.” IEEE Transactions on Parallel and Distributed Systems 33 (4): 989–1001. https://doi.org/10.1109/tpds.2021.3094091.

20222.2.6.07 ExaGraph

Hudson, Stephen, Jeffrey Larson, John-Luke Navarro, and Stefan M. Wild. 2022. “libEnsemble: A Library to Coordinate the Concurrent Evaluation of Dynamic Ensembles of Calculations.” IEEE Transactions on Parallel and Distributed Systems 33 (4): 977–88. https://doi.org/10.1109/tpds.2021.3082815.

20222.3.3.06 PETSc/TAO

Wan, Lipeng, Axel Huebl, Junmin Gu, Franz Poeschel, Ana Gainaru, Ruonan Wang, Jieyang Chen, et al. 2022. “Improving I/O Performance for Exascale Applications Through Online Data Layout Reorganization.” IEEE Transactions on Parallel and Distributed Systems 33 (4): 878–90. https://doi.org/10.1109/tpds.2021.3100784.

20222.3.4.09 ADIOS

Ghosh, Sayan, Nathan Tallent, and Mahantesh Halappanavar. 2021. “Characterizing Performance of Graph Neighborhood Communication Patterns.” IEEE Transactions on Parallel and Distributed Systems, 1–1. https://doi.org/10.1109/tpds.2021.3101425.

20212.2.6.07 ExaGraph

Tang, Houjun, Quincey Koziol, John Ravi, and Suren Byna. 2022. “Transparent Asynchronous Parallel I/O Using Background Threads.” IEEE Transactions on Parallel and Distributed Systems 33 (4): 891–902. https://doi.org/10.1109/tpds.2021.3090322.

20222.3.4.15 ExaIO

Zhou, Keren, Xiaozhu Meng, Ryuichi Sai, Dejan Grubisic, and John Mellor-Crummey. 2022. “An Automated Tool for Analysis and Tuning of GPU-Accelerated Code in HPC Applications.” IEEE Transactions on Parallel and Distributed Systems 33 (4): 854–65. https://doi.org/10.1109/tpds.2021.3094169.

20222.3.2.08 HPCToolkit

Zhang, Junchao, Jed Brown, Satish Balay, Jacob Faibussowitsch, Matthew Knepley, Oana Marin, Richard Tran Mills, Todd Munson, Barry F. Smith, and Stefano Zampini. 2022. “The PetscSF Scalable Communication Layer.” IEEE Transactions on Parallel and Distributed Systems 33 (4): 842–53. https://doi.org/10.1109/tpds.2021.3084070.

20222.3.3.06 PETSc/TAO

Trott, Christian R., Damien Lebrun-Grandie, Daniel Arndt, Jan Ciesko, Vinh Dang, Nathan Ellingwood, Rahulkumar Gayatri, et al. 2022. “Kokkos 3: Programming Model Extensions for the Exascale Era.” IEEE Transactions on Parallel and Distributed Systems 33 (4): 805–17. https://doi.org/10.1109/tpds.2021.3097283.

20222.3.1.18 RAJA/Kokkos

Gaihre, Anil, Xiaoye Sherry Li, and Hang Liu. 2022. “gSoFa: Scalable Sparse Symbolic LU Factorization on GPUs.” IEEE Transactions on Parallel and Distributed Systems 33 (4): 1015–26. https://doi.org/10.1109/tpds.2021.3090316.

20222.3.3.07 STRUMPACK/SuperLU

Thavappiragasam, Mathialakan, Vivek Kale, Oscar Hernandez, and Ada Sedova. 2021. “Addressing Load Imbalance in Bioinformatics and Biomedical Applications: Efficient Scheduling Across Multiple GPUs.” 2021 IEEE International Conference on Bioinformatics and Biomedicine (BIBM), December. https://doi.org/10.1109/bibm52615.2021.9669317.

20212.3.2.11 SOLLVE

Williams-Young, David B., Abhishek Bagusetty, Wibe A. de Jong, Douglas Doerfler, Hubertus J.J. van Dam, Álvaro Vázquez-Mayagoitia, Theresa L. Windus, and Chao Yang. 2021. “Achieving Performance Portability in Gaussian Basis Set Density Functional Theory on Accelerator Based Architectures in NWChemEx.” Parallel Computing 108 (December): 102829. https://doi.org/10.1016/j.parco.2021.102829.

20212.2.1.02 NWChemExDOE_SC_ASCR, DOE_SC_BES, DOE_SC_BER

Sane, Sudhanshu, Abhishek Yenpure, Roxana Bujack, Matthew Larsen, Kenneth Moreland, Christoph Garth, Chris R. Johnson, and Hank Childs. 2021. “Scalable In Situ Computation of Lagrangian Representations via Local Flow Maps.” Eurographics Symposium on Parallel Graphics and Visualization. https://doi.org/10.2312/PGV.20211040.

20212.3.4.16 ALPINE

Binyahib, Roba, David Pugmire, and Hank Childs. 2021. “HyLiPoD: Parallel Particle Advection Via a Hybrid of Lifeline Scheduling and Parallelization-Over-Data.” Eurographics Symposium on Parallel Graphics and Visualization. https://doi.org/10.2312/PGV.20211038.

20212.3.4.16 ALPINE

Bauer, Michael, Wonchan Lee, Elliott Slaughter, Zhihao Jia, Mario Di Renzo, Manolis Papadakis, Galen Shipman, Patrick McCormick, Michael Garland, and Alex Aiken. 2021. “Scaling Implicit Parallelism via Dynamic Control Replication.” Proceedings of the 26th ACM SIGPLAN Symposium on Principles and Practice of Parallel Programming, February. https://doi.org/10.1145/3437801.3441587.

20212.3.1.08 Legion

Eldred, Christopher, and François Gay-Balmaz. 2021. “Thermodynamically Consistent Semi-Compressible Fluids: a Variational Perspective.” Journal of Physics A: Mathematical and Theoretical 54 (34): 345701. https://doi.org/10.1088/1751-8121/ac1384.

20212.2.3.05 E3SM-MMFDOE_SC_ASCR, DOE_SC_BER

Mehta, Kshitij, Bryce Allen, Matthew Wolf, Jeremy Logan, Eric Suchyta, Swati Singhal, Jong Y. Choi, et al. 2021. “A Codesign Framework for Online Data Analysis and Reduction.” Concurrency and Computation: Practice and Experience, August. https://doi.org/10.1002/cpe.6519.

20212.2.6.03 CODAR

Kommera, Pranay Reddy, Vinay Ramakrishnaiah, Christine Sweeney, Jeffrey Donatelli, and Petrus H. Zwart. 2021. “GPU-Accelerated Multitiered Iterative Phasing Algorithm for Fluctuation X-Ray Scattering.” Journal of Applied Crystallography 54 (4): 1179–88. https://doi.org/10.1107/s1600576721005744.

20212.2.4.05 ExaFELDOE_SC_ASCR, DOE_SC_BES

Guo, Hanqi, David Lenz, Jiayi Xu, Xin Liang, Wenbin He, Iulian R. Grindeanu, Han-Wei Shen, Tom Peterka, Todd Munson, and Ian Foster. 2021. “FTK: A Simplicial Spacetime Meshing Framework for Robust and Scalable Feature Tracking.” IEEE Transactions on Visualization and Computer Graphics 27 (8): 3463–80. https://doi.org/10.1109/tvcg.2021.3073399.

20212.2.6.03 CODAR

Harris, J. Austin, Ran Chu, Sean M Couch, Anshu Dubey, Eirik Endeve, Antigoni Georgiadou, Rajeev Jain, et al. 2021. “Exascale Models of Stellar Explosions: Quintessential Multi-Physics Simulation.” The International Journal of High Performance Computing Applications 36 (1): 59–77. https://doi.org/10.1177/10943420211027937.

20212.2.6.05 AMREX

Harris, J. Austin, Ran Chu, Sean M Couch, Anshu Dubey, Eirik Endeve, Antigoni Georgiadou, Rajeev Jain, et al. 2021. “Exascale Models of Stellar Explosions: Quintessential Multi-Physics Simulation.” The International Journal of High Performance Computing Applications 36 (1): 59–77. https://doi.org/10.1177/10943420211027937.

20212.2.3.01 ExaStarDOE_SC_ASCR, DOE_SC_NP

Hannah, Walter M., Andrew M. Bradley, Oksana Guba, Qi Tang, Jean‐Christophe Golaz, and Jon Wolfe. 2021. “Separating Physics and Dynamics Grids for Improved Computational Efficiency in Spectral Element Earth System Models.” Journal of Advances in Modeling Earth Systems 13 (7). https://doi.org/10.1029/2020ms002419.

20212.2.3.05 E3SM-MMFDOE_SC_ASCR, DOE_SC_BER

Mniszewski, Susan M, James Belak, Jean-Luc Fattebert, Christian FA Negre, Stuart R Slattery, Adetokunbo A Adedoyin, Robert F Bird, et al. 2021. “Enabling Particle Applications for Exascale Computing Platforms.” The International Journal of High Performance Computing Applications 35 (6): 572–97. https://doi.org/10.1177/10943420211022829.

20212.2.6.04 COPA

Fang, Jun, Dillon R. Shaver, Ananias Tomboulides, Misun Min, Paul Fischer, Yu-Hsiang Lan, Ronald Rahaman, et al. 2021. “Feasibility of Full-Core Pin Resolved CFD Simulations of Small Modular Reactor with Momentum Sources.” Nuclear Engineering and Design 378 (July): 111143. https://doi.org/10.1016/j.nucengdes.2021.111143.

20212.2.2.03 ExaSMRDOE_SC_ASCR, DOE_SC_HEP, DOE_SC_FES

Wang, Sophie, and Tianfeng Lu. 2021. “A Spectral Method for Fast Sensitivity Analysis: Perfectly Stirred Reactors.” Combustion and Flame 229 (July): 111414. https://doi.org/10.1016/j.combustflame.2021.111414.

20212.2.2.02 Combustion-PeleDOE_SC_ASCR, DOE_SC_BES

Lambert, Jacob, Seyong Lee, Jeffrey S. Vetter, and Allen D. Malony. 2021. “Optimization with the OpenACC-to-FPGA Framework on the Arria 10 and Stratix 10 FPGAs.” Parallel Computing 104-105 (July): 102784. https://doi.org/10.1016/j.parco.2021.102784.

20212.3.2.10 PROTEAS-TUNE

Cho, Eunice, Margarida Rosa, Ruhi Anjum, Saman Mehmood, Mariya Soban, Moniza Mujtaba, Khair Bux, et al. 2021. “Dynamic Profiling of β-Coronavirus 3CL Mpro Protease Ligand-Binding Sites.” Journal of Chemical Information and Modeling 61 (6): 3058–73. https://doi.org/10.1021/acs.jcim.1c00449.

20212.2.4.03 CANDLEDOE_SC_ASCR

Zahariev, F., and M. S. Gordon. 2021. “Combined Quantum Monte Carlo – Effective Fragment Molecular Orbital Method: Fragmentation Across Covalent Bonds.” Physical Chemistry Chemical Physics 23 (26): 14308–14. https://doi.org/10.1039/d0cp06528e.

20212.2.1.03 GAMESSDOE_SC_ASCR, DOE_SC_BES

Foster, Ian, Mark Ainsworth, Julie Bessac, Franck Cappello, Jong Choi, Sheng Di, Zichao Di, et al. 2021. “Online Data Analysis and Reduction: An Important Co-Design Motif for Extreme-Scale Computers.” The International Journal of High Performance Computing Applications 35 (6): 617–35. https://doi.org/10.1177/10943420211023549.

20212.2.6.03 CODAR

Zhang, Weiqun, Andrew Myers, Kevin Gott, Ann Almgren, and John Bell. 2021. “AMReX: Block-Structured Adaptive Mesh Refinement for Multiphysics Applications.” The International Journal of High Performance Computing Applications 35 (6): 508–26. https://doi.org/10.1177/10943420211022811.

20212.2.6.05 AMREX

Kolev, Tzanio, Paul Fischer, Misun Min, Jack Dongarra, Jed Brown, Veselin Dobrev, Tim Warburton, et al. 2021. “Efficient Exascale Discretizations: High-Order Finite Element Methods.” The International Journal of High Performance Computing Applications 35 (6): 527–52. https://doi.org/10.1177/10943420211020803.

20212.2.6.06 CEED

Xu, Jiayi, Hanqi Guo, Han-Wei Shen, Mukund Raj, Xueyun Wang, Xueqiao Xu, Zhehui Wang, and Tom Peterka. 2021. “Asynchronous and Load-Balanced Union-Find for Distributed and Parallel Scientific Data Visualization and Analysis.” IEEE Transactions on Visualization and Computer Graphics 27 (6): 2808–20. https://doi.org/10.1109/tvcg.2021.3074584.

20212.2.6.03 CODAR

Sivaraman, Ganesh, Jicheng Guo, Logan Ward, Nathaniel Hoyt, Mark Williamson, Ian Foster, Chris Benmore, and Nicholas Jackson. 2021. “Automated Development of Molten Salt Machine Learning Potentials: Application to LiCl.” The Journal of Physical Chemistry Letters 12 (17): 4278–85. https://doi.org/10.1021/acs.jpclett.1c00901.

20212.2.6.08 ExaLearn

Gropp, William, Rajeev Thakur, and Pavan Balaji. 2021. “Translational Research in the MPICH Project.” Journal of Computational Science 52 (May): 101203. https://doi.org/10.1016/j.jocs.2020.101203.

20212.3.1.07 Exascale MPI

Harpole, A., N. M. Ford, K. Eiden, M. Zingale, D. E. Willcox, Y. Cavecchi, and M. P. Katz. 2021. “Dynamics of Laterally Propagating Flames in X-Ray Bursts. II. Realistic Burning and Rotation.” The Astrophysical Journal 912 (1): 36. https://doi.org/10.3847/1538-4357/abee87.

20212.2.3.01 ExaStarDOE_SC_ASCR, DOE_SC_NP

Waldrop, Jonathan M., Theresa L. Windus, and Niranjan Govind. 2021. “Projector-Based Quantum Embedding for Molecular Systems: An Investigation of Three Partitioning Approaches.” The Journal of Physical Chemistry A 125 (29): 6384–93. https://doi.org/10.1021/acs.jpca.1c03821.

20212.2.1.02 NWChemExDOE_SC_ASCR, DOE_SC_BES, DOE_SC_BER

Wells, Scott, Alex Plotkowski, and Matthew John M. Krane. 2021. “Propagation of Input Uncertainties in Numerical Simulations of Laser Powder Bed Fusion.” Metallurgical and Materials Transactions B 52 (5): 3016–31. https://doi.org/10.1007/s11663-021-02218-2.

20212.2.1.05 ExaAMDOE_SC_ASCR, DOE_SC_BES

Boudwin, Kathlyn, Douglas Collins, Cathleen Lavelle, and Julia White. 2020. “Navigating the Road to Successfully Manage a Large-Scale Research and Development Project: The Exascale Computing Project (ECP) Experience.” Driving Scientific and Engineering Discoveries Through the Convergence of HPC, Big Data and AI, 381–93. https://doi.org/10.1007/978-3-030-63393-6_25.

20202.1 Project Management

Sane, Sudhanshu, Chris R. Johnson, and Hank Childs. 2021. “Investigating In Situ Reduction via Lagrangian Representations for Cosmology and Seismology Applications.” Lecture Notes in Computer Science, 436–50. https://doi.org/10.1007/978-3-030-77961-0_36.

20212.3.4.16 ALPINE

Romero, Eloy, Andreas Stathopoulos, and Kostas Orginos. 2020. “Multigrid Deflation for Lattice QCD.” Journal of Computational Physics 409 (May): 109356. https://doi.org/10.1016/j.jcp.2020.109356.

20202.2.1.01 LatticeQCDDOE_SC_ASCR, DOE_SC_NP, DOE_SC_HEP

Wilson, David J., Raúl A. Briceño, Jozef J. Dudek, Robert G. Edwards, and Christopher E. Thomas. 2019. “Quark-Mass Dependence of Elastic πK Scattering from QCD.” Physical Review Letters 123 (4). https://doi.org/10.1103/physrevlett.123.042002.

20192.2.1.01 LatticeQCDDOE_SC_ASCR, DOE_SC_NP, DOE_SC_HEP

Woss, Antoni J., Christopher E. Thomas, Jozef J. Dudek, Robert G. Edwards, and David J. Wilson. 2019. “B1 Resonance in Coupled Πω , Πϕ Scattering from Lattice QCD.” Physical Review D 100 (5). https://doi.org/10.1103/physrevd.100.054506.

20192.2.1.01 LatticeQCDDOE_SC_ASCR, DOE_SC_NP, DOE_SC_HEP

Sufian, Raza Sabbir, Colin Egerer, Joseph Karpie, Robert G. Edwards, Bálint Joó, Yan-Qing Ma, Kostas Orginos, Jian-Wei Qiu, and David G. Richards. 2020. “Pion Valence Quark Distribution from Current-Current Correlation in Lattice QCD.” Physical Review D 102 (5). https://doi.org/10.1103/physrevd.102.054508.

20202.2.1.01 LatticeQCDDOE_SC_ASCR, DOE_SC_NP, DOE_SC_HEP

Hansen, Maxwell T., Raul A. Briceño, Robert G. Edwards, Christopher E. Thomas, and David J. Wilson. 2021. “Energy-Dependent Π+π+π+ Scattering Amplitude from QCD.” Physical Review Letters 126 (1). https://doi.org/10.1103/physrevlett.126.012001.

20212.2.1.01 LatticeQCDDOE_SC_ASCR, DOE_SC_NP, DOE_SC_HEP

Woss, Antoni J., Jozef J. Dudek, Robert G. Edwards, Christopher E. Thomas, and David J. Wilson. 2021. “Decays of an Exotic 1−+ Hybrid Meson Resonance in QCD.” Physical Review D 103 (5). https://doi.org/10.1103/physrevd.103.054502.

20212.2.1.01 LatticeQCDDOE_SC_ASCR, DOE_SC_NP, DOE_SC_HEP

Egerer, Colin, Robert G. Edwards, Kostas Orginos, and David G. Richards. 2021. “Distillation at High Momentum.” Physical Review D 103 (3). https://doi.org/10.1103/physrevd.103.034502.

20212.2.1.01 LatticeQCDDOE_SC_ASCR, DOE_SC_NP, DOE_SC_HEP

Hoang, Duong, Brian Summa, Harsh Bhatia, Peter Lindstrom, Pavol Klacansky, Will Usher, Peer-Timo Bremer, and Valerio Pascucci. 2021. “Efficient and Flexible Hierarchical Data Layouts for a Unified Encoding of Scalar Field Precision and Resolution.” IEEE Transactions on Visualization and Computer Graphics 27 (2): 603–13. https://doi.org/10.1109/tvcg.2020.3030381.

20212.3.4.16 ALPINE

Huang, Xinyi, Suphanut Jamonnak, Ye Zhao, Boyu Wang, Minh Hoai, Kevin Yager, and Wei Xu. 2021. “Interactive Visual Study of Multiple Attributes Learning Model of X-Ray Scattering Images.” IEEE Transactions on Visualization and Computer Graphics 27 (2): 1312–21. https://doi.org/10.1109/tvcg.2020.3030384.

20212.2.6.03 CODAR

Chen, Haotian, Stefan Tirkas, and Scott E. Parker. 2021. “Excitation of Zonal Flow by Intermediate-Scale Toroidal Electron Temperature Gradient Turbulence.” Nuclear Fusion 61 (6): 066017. https://doi.org/10.1088/1741-4326/abf81a.

20212.2.2.05 WDMAppDOE_SC_ASCR, DOE_SC_FES

McCallen, David, Houjun Tang, Suiwen Wu, Eric Eckert, Junfei Huang, and N Anders Petersson. 2021. “Coupling of Regional Geophysics and Local Soil-Structure Models in the EQSIM Fault-to-Structure Earthquake Simulation Framework.” The International Journal of High Performance Computing Applications 36 (1): 78–92. https://doi.org/10.1177/10943420211019118.

20212.2.3.03 EQSIMDOE_SC_ASCR

Suchyta, Eric, Scott Klasky, Norbert Podhorszki, Matthew Wolf, Abolaji Adesoji, CS Chang, Jong Choi, et al. 2021. “The Exascale Framework for High Fidelity Coupled Simulations (EFFIS): Enabling Whole Device Modeling in Fusion Science.” The International Journal of High Performance Computing Applications 36 (1): 106–28. https://doi.org/10.1177/10943420211019119.

20212.2.2.05 WDMAppDOE_SC_ASCR, DOE_SC_FES

Suchyta, Eric, Scott Klasky, Norbert Podhorszki, Matthew Wolf, Abolaji Adesoji, CS Chang, Jong Choi, et al. 2021. “The Exascale Framework for High Fidelity Coupled Simulations (EFFIS): Enabling Whole Device Modeling in Fusion Science.” The International Journal of High Performance Computing Applications 36 (1): 106–28. https://doi.org/10.1177/10943420211019119.

20212.3.4.09 ADIOS

Song, Y., B. Radhakrishnan, S. Gorti, and R. Acharya. 2021. “Precipitate Growth Kinetics Under Inhomogeneous Concentration Fields Using a Phase-Field Model.” Physical Review Materials 5 (5). https://doi.org/10.1103/physrevmaterials.5.053401.

20212.2.1.05 ExaAMDOE_SC_ASCR, DOE_SC_BES

Mollén, Albert, M. F. Adams, M. G. Knepley, R. Hager, and C. S. Chang. 2021. “Implementation of Higher-Order Velocity Mapping Between Marker Particles and Grid in the Particle-in-Cell Code XGC.” Journal of Plasma Physics 87 (2). https://doi.org/10.1017/s0022377821000441.

20212.2.2.05 WDMAppDOE_SC_ASCR, DOE_SC_FES

Yang, L., D. Perez, and B.D. Wirth. 2021. “Stability and Mobility of Tungsten Clusters on Tungsten (110) Surface: Ab Initio and Atomistic Simulations.” Surface Science 707 (May): 121806. https://doi.org/10.1016/j.susc.2021.121806.

20212.2.1.04 EXAALTDOE_SC_ASCR, DOE_SC_FES, DOE_SC_BES

Richers, Sherwood, Don E. Willcox, Nicole M. Ford, and Andrew Myers. 2021. “Particle-in-Cell Simulation of the Neutrino Fast Flavor Instability.” Physical Review D 103 (8). https://doi.org/10.1103/physrevd.103.083013.

20212.2.6.05 AMREX

Casalino, Lorenzo, Abigail C Dommer, Zied Gaieb, Emilia P Barros, Terra Sztain, Surl-Hee Ahn, Anda Trifan, et al. 2021. “AI-Driven Multiscale Simulations Illuminate Mechanisms of SARS-CoV-2 Spike Dynamics.” The International Journal of High Performance Computing Applications 35 (5): 432–51. https://doi.org/10.1177/10943420211006452.

20212.2.6.04 COPA

Musser, Jordan, Ann S Almgren, William D Fullmer, Oscar Antepara, John B Bell, Johannes Blaschke, Kevin Gott, et al. 2021. “MFIX-Exa: A Path Toward Exascale CFD-DEM Simulations.” The International Journal of High Performance Computing Applications 36 (1): 40–58. https://doi.org/10.1177/10943420211009293.

20212.2.2.04 MFIX-ExaDOE_SC_ASCR

Cusentino, M.A., M.A. Wood, and A.P. Thompson. 2021. “Beryllium-Driven Structural Evolution at the Divertor Surface.” Nuclear Fusion 61 (4): 046049. https://doi.org/10.1088/1741-4326/abe7bd.

20212.2.1.04 EXAALTDOE_SC_ASCR, DOE_SC_FES, DOE_SC_BES

Woss, Antoni J., Jozef J. Dudek, Robert G. Edwards, Christopher E. Thomas, and David J. Wilson. 2021. “Decays of an Exotic 1−+ Hybrid Meson Resonance in QCD.” Physical Review D 103 (5). https://doi.org/10.1103/physrevd.103.054502.

20212.2.1.01 LatticeQCDDOE_SC_ASCR, DOE_SC_NP, DOE_SC_HEP

Angeli, Kevin De, Shang Gao, Mohammed Alawad, Hong-Jun Yoon, Noah Schaefferkoetter, Xiao-Cheng Wu, Eric B. Durbin, et al. 2021. “Deep Active Learning for Classifying Cancer Pathology Reports.” BMC Bioinformatics 22 (1). https://doi.org/10.1186/s12859-021-04047-1.

20212.2.4.03 CANDLEDOE_SC_ASCR

Klion, Hannah, Paul C Duffell, Daniel Kasen, and Eliot Quataert. 2021. “The Effect of Jet–ejecta Interaction on the Viewing Angle Dependence of Kilonova Light Curves.” Monthly Notices of the Royal Astronomical Society 502 (1): 865–75. https://doi.org/10.1093/mnras/stab042.

20212.2.3.01 ExaStarDOE_SC_ASCR, DOE_SC_NP

Shen, Ken J., Stéphane Blondin, Daniel Kasen, Luc Dessart, Dean M. Townsley, Samuel Boos, and D. John Hillier. 2021. “Non-Local Thermodynamic Equilibrium Radiative Transfer Simulations of Sub-Chandrasekhar-Mass White Dwarf Detonations.” The Astrophysical Journal Letters 909 (2): L18. https://doi.org/10.3847/2041-8213/abe69b.

20212.2.3.01 ExaStarDOE_SC_ASCR, DOE_SC_NP

Calvin, Justus A., Chong Peng, Varun Rishi, Ashutosh Kumar, and Edward F. Valeev. 2020. “Many-Body Quantum Chemistry on Massively Parallel Computers.” Chemical Reviews 121 (3): 1203–31. https://doi.org/10.1021/acs.chemrev.0c00006.

20202.2.1.02 NWChemExDOE_SC_ASCR, DOE_SC_BES, DOE_SC_BER

Dominski, J., J. Cheng, G. Merlo, V. Carey, R. Hager, L. Ricketson, J. Choi, et al. 2021. “Spatial Coupling of Gyrokinetic Simulations, a Generalized Scheme Based on First-Principles.” Physics of Plasmas 28 (2): 022301. https://doi.org/10.1063/5.0027160.

20212.2.2.05 WDMAppDOE_SC_ASCR, DOE_SC_FES

Liu, Yang, Xin Xing, Han Guo, Eric Michielssen, Pieter Ghysels, and Xiaoye Sherry Li. 2021. “Butterfly Factorization Via Randomized Matrix-Vector Multiplications.” SIAM Journal on Scientific Computing 43 (2): A883–A907. https://doi.org/10.1137/20m1315853.

20212.3.3.07 STRUMPACK/SuperLU

Ricketson, L.F., and L. Chacón. 2020. “An Energy-Conserving and Asymptotic-Preserving Charged-Particle Orbit Implicit Time Integrator for Arbitrary Electromagnetic Fields.” Journal of Computational Physics 418 (October): 109639. https://doi.org/10.1016/j.jcp.2020.109639.

20202.2.6.04 COPA

Tangtartharakul, Kavin, Guangye Chen, and Alexey Arefiev. 2021. “Particle Integrator for Particle-in-Cell Simulations of Ultra-High Intensity Laser-Plasma Interactions.” Journal of Computational Physics 434 (June): 110233. https://doi.org/10.1016/j.jcp.2021.110233.

20212.2.6.04 COPA

Iwabuchi, Keita, Lance Lebanoff, Maya Gokhale, and Roger Pearce. 2019. “Metall: A Persistent Memory Allocator Enabling Graph Processing.” 2019 IEEE/ACM 9th Workshop on Irregular Applications: Architectures and Algorithms (IA3), November. https://doi.org/10.1109/ia349570.2019.00012.

20192.3.1.16 SICM

Patil, Onkar, Frank Mueller, Latchesar Ionkov, Jason Lee, and Michael Lang. 2020. “Symbiotic HW Cache and SW DTLB Prefetching for DRAM/NVM Hybrid Memory.” 2020 28th International Symposium on Modeling, Analysis, and Simulation of Computer and Telecommunication Systems (MASCOTS), November. https://doi.org/10.1109/mascots50786.2020.9285963.

20202.3.1.16 SICM

Effler, T. Chad, Brandon Kammerdiener, Michael R. Jantz, Saikat Sengupta, Prasad A. Kulkarni, Kshitij A. Doshi, and Terry Jones. 2019. “Evaluating the Effectiveness of Program Data Features for Guiding Memory Management.” Proceedings of the International Symposium on Memory Systems, September. https://doi.org/10.1145/3357526.3357537.

20192.3.1.16 SICM

Williams, Sean, Latchesar Ionkov, Michael Lang, and Jason Lee. 2018. “Heterogeneous Memory and Arena-Based Heap Allocation.” Proceedings of the Workshop on Memory Centric High Performance Computing, November. https://doi.org/10.1145/3286475.3286568.

20182.3.1.16 SICM

Olson, M. Ben, Brandon Kammerdiener, Michael R. Jantz, Kshitij A. Doshi, and Terry Jones. 2019. “Portable Application Guidance for Complex Memory Systems.” Proceedings of the International Symposium on Memory Systems, September. https://doi.org/10.1145/3357526.3357575.

20192.3.1.16 SICM

Effler, T. Chad, Michael R. Jantz, and Terry Jones. 2020. “Performance Potential of Mixed Data Management Modes for Heterogeneous Memory Systems.” 2020 IEEE/ACM Workshop on Memory Centric High Performance Computing (MCHPC), November. https://doi.org/10.1109/mchpc51950.2020.00007.

20202.3.1.16 SICM

McCallen, David, Floriana Petrone, Mamun Miah, Arben Pitarka, Arthur Rodgers, and Norman Abrahamson. 2020. “EQSIM—A Multidisciplinary Framework for Fault-to-Structure Earthquake Simulations on Exascale Computers, Part II: Regional Simulations of Building Response.” Earthquake Spectra 37 (2): 736–61. https://doi.org/10.1177/8755293020970980.

20202.2.3.03 EQSIMDOE_SC_ASCR

McCallen, David, Anders Petersson, Arthur Rodgers, Arben Pitarka, Mamun Miah, Floriana Petrone, Bjorn Sjogreen, Norman Abrahamson, and Houjun Tang. 2020. “EQSIM—A Multidisciplinary Framework for Fault-to-Structure Earthquake Simulations on Exascale Computers Part I: Computational Models and Workflow.” Earthquake Spectra 37 (2): 707–35. https://doi.org/10.1177/8755293020970982.

20202.2.3.03 EQSIMDOE_SC_ASCR

Kowalski, Karol, Raymond Bair, Nicholas P. Bauman, Jeffery S. Boschen, Eric J. Bylaska, Jeff Daily, Wibe A. de Jong, et al. 2021. “From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.” Chemical Reviews 121 (8): 4962–98. https://doi.org/10.1021/acs.chemrev.0c00998.

20212.2.1.02 NWChemExDOE_SC_ASCR, DOE_SC_BES, DOE_SC_BER

Carr, Hamish, Oliver Rubel, Gunther H Weber, and James Ahrens. 2021. “Optimization and Augmentation for Data Parallel Contour Trees.” IEEE Transactions on Visualization and Computer Graphics, 1–1. https://doi.org/10.1109/tvcg.2021.3064385.

20212.3.4.16 ALPINE

Hristov, Petar, Gunther H. Weber, Hamish A. Carr, Oliver Rubel, and James P. Ahrens. 2020. “Data Parallel Hypersweeps for in Situ Topological Analysis.” 2020 IEEE 10th Symposium on Large Data Analysis and Visualization (LDAV), October. https://doi.org/10.1109/ldav51489.2020.00008.

20202.3.4.16 ALPINE

Dutta, Soumya, Terece L. Turton, and James P. Ahrens. 2021. “A Confidence-Guided Technique for Tracking Time-Varying Features.” Computing in Science & Engineering 23 (2): 84–92. https://doi.org/10.1109/mcse.2020.3047979.

20212.3.4.16 ALPINE

Wu, Hui, Randolph R. Settgast, Pengcheng Fu, and Joseph P. Morris. 2021. “An Enhanced Virtual Crack Closure Technique for Stress Intensity Factor Calculation Along Arbitrary Crack Fronts and the Application in Hydraulic Fracturing Simulation.” Rock Mechanics and Rock Engineering 54 (6): 2943–57. https://doi.org/10.1007/s00603-021-02428-9.

20212.2.3.04 SubsurfaceDOE_SC_ASCR, DOE_SC_BES

Abdelfattah, Ahmad, Hartwig Anzt, Erik G Boman, Erin Carson, Terry Cojean, Jack Dongarra, Alyson Fox, et al. 2021. “A Survey of Numerical Linear Algebra Methods Utilizing Mixed-Precision Arithmetic.” The International Journal of High Performance Computing Applications 35 (4): 344–69. https://doi.org/10.1177/10943420211003313.

20212.3.3.01 xSDK

Bylaska, Eric J., Duo Song, Nicholas P. Bauman, Karol Kowalski, Daniel Claudino, and Travis S. Humble. 2021. “Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations.” Frontiers in Chemistry 9 (March). https://doi.org/10.3389/fchem.2021.603019.

20212.2.1.02 NWChemExDOE_SC_ASCR, DOE_SC_BES, DOE_SC_BER

Świrydowicz, Katarzyna, Julien Langou, Shreyas Ananthan, Ulrike Yang, and Stephen Thomas. 2020. “Low Synchronization Gram–Schmidt and Generalized Minimal Residual Algorithms.” Numerical Linear Algebra with Applications 28 (2). https://doi.org/10.1002/nla.2343.

20202.2.2.01 ExaWindDOE_SC_ASCR

Ricketson, L.F., and L. Chacón. 2020. “An Energy-Conserving and Asymptotic-Preserving Charged-Particle Orbit Implicit Time Integrator for Arbitrary Electromagnetic Fields.” Journal of Computational Physics 418 (October): 109639. https://doi.org/10.1016/j.jcp.2020.109639.

20202.2.6.04 COPA

Allen-Dumas, Melissa R., Amy N. Rose, Joshua R. New, Olufemi A. Omitaomu, Jiangye Yuan, Marcia L. Branstetter, Linda M. Sylvester, et al. 2020. “Impacts of the Morphology of New Neighborhoods on Microclimate and Building Energy.” Renewable and Sustainable Energy Reviews 133 (November): 110030. https://doi.org/10.1016/j.rser.2020.110030.

20202.2.4.01 Urban

Morgan, Hannah, Patrick Sanan, Matthew Knepley, and Richard Tran Mills. 2020. “Understanding Performance Variability in Standard and Pipelined Parallel Krylov Solvers.” The International Journal of High Performance Computing Applications 35 (1): 47–59. https://doi.org/10.1177/1094342020966835.

20202.3.3.06 PETSc/TAO

Yoon, Hong-Jun, Hilda B. Klasky, John P. Gounley, Mohammed Alawad, Shang Gao, Eric B. Durbin, Xiao-Cheng Wu, et al. 2020. “Accelerated Training of Bootstrap Aggregation-Based Deep Information Extraction Systems from Cancer Pathology Reports.” Journal of Biomedical Informatics 110 (October): 103564. https://doi.org/10.1016/j.jbi.2020.103564.

20202.2.4.03 CANDLEDOE_SC_ASCR

Petrone, Floriana, Norman Abrahamson, David McCallen, and Mamun Miah. 2020. “Validation of (not‐historical) Large‐event Near‐fault Ground‐motion Simulations for Use in Civil Engineering Applications.” Earthquake Engineering & Structural Dynamics 50 (1): 116–34. https://doi.org/10.1002/eqe.3366.

20202.2.3.03 EQSIMDOE_SC_ASCR

Zhao, Y., R. Lehe, A. Myers, M. Thévenet, A. Huebl, C. B. Schroeder, and J.-L. Vay. 2020. “Modeling of Emittance Growth Due to Coulomb Collisions in Plasma-Based Accelerators.” Physics of Plasmas 27 (11): 113105. https://doi.org/10.1063/5.0023776.

20202.2.2.06 WarpXDOE_SC_ASCR, DOE_SC_HEP

Mendez, Derek, Robert Bolotovsky, Asmit Bhowmick, Aaron S. Brewster, Jan Kern, Junko Yano, James M. Holton, and Nicholas K. Sauter. 2020. “Beyond Integration: Modeling Every Pixel to Obtain Better Structure Factors from Stills.” IUCrJ 7 (6): 1151–67. https://doi.org/10.1107/s2052252520013007.

20202.2.4.05 ExaFELDOE_SC_ASCR, DOE_SC_BES

Williams-Young, David B., Paul G. Beckman, and Chao Yang. 2020. “A Shift Selection Strategy for Parallel Shift-Invert Spectrum Slicing in Symmetric Self-Consistent Eigenvalue Computation.” ACM Transactions on Mathematical Software 46 (4): 1–31. https://doi.org/10.1145/3409571.

20202.2.1.02 NWChemExDOE_SC_ASCR, DOE_SC_BES, DOE_SC_BER

Marin, Oana, Emil Constantinescu, and Barry Smith. 2020. “A Scalable Matrix-Free Spectral Element Approach for Unsteady PDE Constrained Optimization Using PETSc/TAO.” Journal of Computational Science 47 (November): 101207. https://doi.org/10.1016/j.jocs.2020.101207.

20202.3.3.06 PETSc/TAO

Ricketson, L., A. Hakim, and J. Hittinger. 2021. “Consistent Coupling Algorithms for Coupled Core-Edge Simulations of Plasma Turbulence.” Physics of Plasmas 28 (1): 012301. https://doi.org/10.1063/5.0027670.

20212.2.2.05 WDMAppDOE_SC_ASCR, DOE_SC_FES

Lebrun-Grandié, D., A. Prokopenko, B. Turcksin, and S. R. Slattery. 2021. “ArborX.” ACM Transactions on Mathematical Software 47 (1): 1–15. https://doi.org/10.1145/3412558.

20212.3.3.14 ALExa

Moser, Robert D., Sigfried W. Haering, and Gopal R. Yalla. 2021. “Statistical Properties of Subgrid-Scale Turbulence Models.” Annual Review of Fluid Mechanics 53 (1): 255–86. https://doi.org/10.1146/annurev-fluid-060420-023735.

20212.2.2.01 ExaWindDOE_SC_ASCR

Silva, Sam J., Susannah M. Burrows, Mathew J. Evans, and Mahantesh Halappanavar. 2021. “A Graph Theoretical Intercomparison of Atmospheric Chemical Mechanisms.” Geophysical Research Letters 48 (1). https://doi.org/10.1029/2020gl090481.

20212.2.6.07 ExaGraph

Sharma, Ashesh, Shreyas Ananthan, Jayanarayanan Sitaraman, Stephen Thomas, and Michael A. Sprague. 2021. “Overset Meshes for Incompressible Flows: On Preserving Accuracy of Underlying Discretizations.” Journal of Computational Physics 428 (March): 109987. https://doi.org/10.1016/j.jcp.2020.109987.

20212.2.2.01 ExaWindDOE_SC_ASCR

Bachan, John, Dan Bonachea, Paul H. Hargrove, Steve Hofmeyr, Mathias Jacquelin, Amir Kamil, Brian van Straalen, and Scott B. Baden. 2017. “The UPC++ PGAS Library for Exascale Computing.” Proceedings of the Second Annual PGAS Applications Workshop, November. https://doi.org/10.1145/3144779.3169108.

20172.3.1.14 UPC++ & GASNet

Glaws, Andrew, Ryan King, and Michael Sprague. 2020. “Deep Learning for in Situ Data Compression of Large Turbulent Flow Simulations.” Physical Review Fluids 5 (11). https://doi.org/10.1103/physrevfluids.5.114602.

20202.2.2.01 ExaWindDOE_SC_ASCR

Romano, Paul K., Steven P. Hamilton, Ronald O. Rahaman, April Novak, Elia Merzari, Sterling M. Harper, Patrick C. Shriwise, and Thomas M. Evans. 2020. “A Code-Agnostic Driver Application for Coupled Neutronics and Thermal-Hydraulic Simulations.” Nuclear Science and Engineering 195 (4): 391–411. https://doi.org/10.1080/00295639.2020.1830620.

20202.2.2.03 ExaSMRDOE_SC_ASCR, DOE_SC_HEP, DOE_SC_FES

Cusentino, M.A., M.A. Wood, and A.P. Thompson. 2020. “Suppression of Helium Bubble Nucleation in Beryllium Exposed Tungsten Surfaces.” Nuclear Fusion 60 (12): 126018. https://doi.org/10.1088/1741-4326/abb148.

20202.2.1.04 EXAALTDOE_SC_ASCR, DOE_SC_FES, DOE_SC_BES

Park, J., J. H. Bin, S. Steinke, Q. Ji, S. S. Bulanov, M. Thévenet, J.-L. Vay, et al. 2020. “Target Normal Sheath Acceleration with a Large Laser Focal Diameter.” Physics of Plasmas 27 (12): 123104. https://doi.org/10.1063/5.0020609.

20202.2.2.06 WarpXDOE_SC_ASCR, DOE_SC_HEP

Cheng, Junyi, Julien Dominski, Yang Chen, Haotian Chen, Gabriele Merlo, Seung-Hoe Ku, Robert Hager, et al. 2020. “Spatial Core-Edge Coupling of the Particle-in-Cell Gyrokinetic Codes GEM and XGC.” Physics of Plasmas 27 (12): 122510. https://doi.org/10.1063/5.0026043.

20202.2.2.05 WDMAppDOE_SC_ASCR, DOE_SC_FES

Barca, Giuseppe M. J., Jorge L. Galvez-Vallejo, David L. Poole, Alistair P. Rendell, and Mark S. Gordon. 2020. “High-Performance, Graphics Processing Unit-Accelerated Fock Build Algorithm.” Journal of Chemical Theory and Computation 16 (12): 7232–38. https://doi.org/10.1021/acs.jctc.0c00768.

20202.2.1.03 GAMESSDOE_SC_ASCR, DOE_SC_BES

Yang, Chao, Jiri Brabec, Libor Veis, David B. Williams-Young, and Karol Kowalski. 2020. “Solving Coupled Cluster Equations by the Newton Krylov Method.” Frontiers in Chemistry 8 (December). https://doi.org/10.3389/fchem.2020.590184.

20202.2.1.02 NWChemExDOE_SC_ASCR, DOE_SC_BES, DOE_SC_BER

Williams-Young, David B., Wibe A. de Jong, Hubertus J. J. van Dam, and Chao Yang. 2020. “On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters.” Frontiers in Chemistry 8 (December). https://doi.org/10.3389/fchem.2020.581058.

20202.2.1.02 NWChemExDOE_SC_ASCR, DOE_SC_BES, DOE_SC_BER

Romano, Paul K., Colin J. Josey, Andrew E. Johnson, and Jingang Liang. 2021. “Depletion Capabilities in the OpenMC Monte Carlo Particle Transport Code.” Annals of Nuclear Energy 152 (March): 107989. https://doi.org/10.1016/j.anucene.2020.107989.

20212.2.2.03 ExaSMRDOE_SC_ASCR, DOE_SC_HEP, DOE_SC_FES

Ganeriwala, Rishi K., Neil E. Hodge, and Jerome M. Solberg. 2021. “Towards Improved Speed and Accuracy of Laser Powder Bed Fusion Simulations via Multiscale Spatial Representations.” Computational Materials Science 187 (February): 110112. https://doi.org/10.1016/j.commatsci.2020.110112.

20212.2.1.05 ExaAMDOE_SC_ASCR, DOE_SC_BES

Kenawy, Maha, David McCallen, and Arben Pitarka. 2021. “Variability of Near‐fault Seismic Risk to Reinforced Concrete Buildings Based on High‐resolution Physics‐based Ground Motion Simulations.” Earthquake Engineering & Structural Dynamics 50 (6): 1713–33. https://doi.org/10.1002/eqe.3413.

20212.2.3.03 EQSIMDOE_SC_ASCR

Merlo, G., S. Janhunen, F. Jenko, A. Bhattacharjee, C. S. Chang, J. Cheng, P. Davis, et al. 2021. “First Coupled GENE–XGC Microturbulence Simulations.” Physics of Plasmas 28 (1): 012303. https://doi.org/10.1063/5.0026661.

20212.2.2.05 WDMAppDOE_SC_ASCR, DOE_SC_FES

Plimpton, Steven J., and Christopher Knight. 2021. “Rendezvous Algorithms for Large-Scale Modeling and Simulation.” Journal of Parallel and Distributed Computing 147 (January): 184–95. https://doi.org/10.1016/j.jpdc.2020.09.001.

20212.2.1.04 EXAALTDOE_SC_ASCR, DOE_SC_FES, DOE_SC_BES

Sao, Piyush, Ramakrishnan Kannan, Xiaoye Sherry Li, and Richard Vuduc. 2019. “A Communication-Avoiding 3D Sparse Triangular Solver.” Proceedings of the ACM International Conference on Supercomputing, June. https://doi.org/10.1145/3330345.3330357.

20192.3.3.07 STRUMPACK/SuperLU

Azad, Ariful, Aydin Buluç, Xiaoye S. Li, Xinliang Wang, and Johannes Langguth. 2020. “A Distributed-Memory Algorithm for Computing a Heavy-Weight Perfect Matching on Bipartite Graphs.” SIAM Journal on Scientific Computing 42 (4): C143–C168. https://doi.org/10.1137/18m1189348.

20202.3.3.07 STRUMPACK/SuperLU

Vay, J.-L., A. Huebl, A. Almgren, L. D. Amorim, J. Bell, L. Fedeli, L. Ge, et al. 2021. “Modeling of a Chain of Three Plasma Accelerator Stages with the WarpX Electromagnetic PIC Code on GPUs.” Physics of Plasmas 28 (2): 023105. https://doi.org/10.1063/5.0028512.

20212.2.2.06 WarpXDOE_SC_ASCR, DOE_SC_HEP

Binyahib, Roba, David Pugmire, Abhishek Yenpure, and Hank Childs. 2020. “Parallel Particle Advection Bake-Off for Scientific Visualization Workloads.” 2020 IEEE International Conference on Cluster Computing (CLUSTER), September. https://doi.org/10.1109/cluster49012.2020.00048.

20202.3.4.16 ALPINE

Kawakami, Yuya, Nicole Marsaglia, Matthew Larsen, and Hank Childs. 2020. “Benchmarking In Situ Triggers Via Reconstruction Error.” ISAV’20 In Situ Infrastructures for Enabling Extreme-Scale Analysis and Visualization, November. https://doi.org/10.1145/3426462.3426469.

20202.3.4.16 ALPINE

Liu, Yang, Mathias Jacquelin, Pieter Ghysels, and Xiaoye S. Li. 2018. “Highly Scalable Distributed-Memory Sparse Triangular Solution Algorithms.” 2018 Proceedings of the Seventh SIAM Workshop on Combinatorial Scientific Computing, January, 87–96. https://doi.org/10.1137/1.9781611975215.9.

20182.3.3.07 STRUMPACK/SuperLU

Vay, J.-L., A. Almgren, L. D. Amorim, J. Bell, L. Ge, K. Gott, D. P. Grote, et al. 2020. “Toward the Modeling of Chains of Plasma Accelerator Stages with WarpX.” Journal of Physics: Conference Series 1596 (1): 012059. https://doi.org/10.1088/1742-6596/1596/1/012059.

20202.2.2.06 WarpXDOE_SC_ASCR, DOE_SC_HEP

Williams-Young, David B., and Chao Yang. 2020. “Parallel Shift-Invert Spectrum Slicing on Distributed Architectures with GPU Accelerators.” 49th International Conference on Parallel Processing - ICPP, August. https://doi.org/10.1145/3404397.3404416.

20202.2.1.02 NWChemExDOE_SC_ASCR, DOE_SC_BES, DOE_SC_BER

Gordon, Mark S., and Theresa L. Windus. 2020. “Editorial: Modern Architectures and Their Impact on Electronic Structure Theory.” Chemical Reviews 120 (17): 9015–20. https://doi.org/10.1021/acs.chemrev.0c00700.

20202.2.1.03 GAMESSDOE_SC_ASCR, DOE_SC_BES

Robinson, Michael C., and Michael A. Sprague. 2019. “Looking Forward: The Promise and Challenge of Exascale Computing.” Wind Energy Modeling and Simulation - Volume 1: Atmosphere and Plant, November, 1–22. https://doi.org/10.1049/pbpo125f_ch1.

20192.2.2.01 ExaWindDOE_SC_ASCR

Haering, Sigfried W., Myoungkyu Lee, and Robert D. Moser. 2019. “Resolution-Induced Anisotropy in Large-Eddy Simulations.” Physical Review Fluids 4 (11). https://doi.org/10.1103/physrevfluids.4.114605.

20192.2.2.01 ExaWindDOE_SC_ASCR

Świrydowicz, Kasia, Noel Chalmers, Ali Karakus, and Tim Warburton. 2019. “Acceleration of Tensor-Product Operations for High-Order Finite Element Methods.” The International Journal of High Performance Computing Applications 33 (4): 735–57. https://doi.org/10.1177/1094342018816368.

20192.2.2.01 ExaWindDOE_SC_ASCR

Domino, Stefan P., Philip Sakievich, and Matthew Barone. 2019. “An Assessment of Atypical Mesh Topologies for Low-Mach Large-Eddy Simulation.” Computers & Fluids 179 (January): 655–69. https://doi.org/10.1016/j.compfluid.2018.12.002.

20192.2.2.01 ExaWindDOE_SC_ASCR

Thomas, S. J., S. Ananthan, S. Yellapantula, J. J. Hu, M. Lawson, and M. A. Sprague. 2019. “A Comparison of Classical and Aggregation-Based Algebraic Multigrid Preconditioners for High-Fidelity Simulation of Wind Turbine Incompressible Flows.” SIAM Journal on Scientific Computing 41 (5): S196–S219. https://doi.org/10.1137/18m1179018.

20192.2.2.01 ExaWindDOE_SC_ASCR

Domino, Stefan P. 2018. “Design-Order, Non-Conformal Low-Mach Fluid Algorithms Using a Hybrid CVFEM/DG Approach.” Journal of Computational Physics 359 (April): 331–51. https://doi.org/10.1016/j.jcp.2018.01.007.

20182.2.2.01 ExaWindDOE_SC_ASCR

Awan, Muaaz G., Jack Deslippe, Aydin Buluc, Oguz Selvitopi, Steven Hofmeyr, Leonid Oliker, and Katherine Yelick. 2020. “ADEPT: a Domain Independent Sequence Alignment Strategy for Gpu Architectures.” BMC Bioinformatics 21 (1). https://doi.org/10.1186/s12859-020-03720-1.

20202.2.4.04 ExaBiomeDOE_SC_ASCR, DOE_SC_BER

Beckingsale, D. A., M. J. McFadden, J. P. S. Dahm, R. Pankajakshan, and R. D. Hornung. 2020. “Umpire: Application-Focused Management and Coordination of Complex Hierarchical Memory.” IBM Journal of Research and Development 64 (3/4): 00:1–00:10. https://doi.org/10.1147/jrd.2019.2954403.

20202.3.6.02 LLNL ATDM ST Projects

Zhang, Weiqun, Ann Almgren, Vince Beckner, John Bell, Johannes Blaschke, Cy Chan, Marcus Day, et al. 2019. “AMReX: a Framework for Block-Structured Adaptive Mesh Refinement.” Journal of Open Source Software 4 (37): 1370. https://doi.org/10.21105/joss.01370.

20192.2.6.05 AMREX

Gordon, Mark S., and Theresa L. Windus. 2020. “Editorial: Modern Architectures and Their Impact on Electronic Structure Theory.” Chemical Reviews 120 (17): 9015–20. https://doi.org/10.1021/acs.chemrev.0c00700.

20202.2.1.02 NWChemExDOE_SC_ASCR, DOE_SC_BES, DOE_SC_BER

Binyahib, Roba, David Pugmire, Boyana Norris, and Hank Childs. 2019. “A Lifeline-Based Approach for Work Requesting and Parallel Particle Advection.” 2019 IEEE 9th Symposium on Large Data Analysis and Visualization (LDAV), October. https://doi.org/10.1109/ldav48142.2019.8944355.

20192.3.4.16 ALPINE

Ellsworth, Daniel, Tapasya Patki, Martin Schulz, Barry Rountree, and Allen Malony. 2016. “A Unified Platform for Exploring Power Management Strategies.” 2016 4th International Workshop on Energy Efficient Supercomputing (E2SC), November. https://doi.org/10.1109/e2sc.2016.009.

20162.3.1.19 Argo

Ellsworth, Daniel, Tapasya Patki, Martin Schulz, Barry Rountree, and Allen Malony. 2017. “Simulating Power Scheduling at Scale.” Proceedings of the 5th International Workshop on Energy Efficient Supercomputing, November. https://doi.org/10.1145/3149412.3149414.

20172.3.1.19 Argo

None

20202.3.1.19 Argo

Peng, Ivy, Marty McFadden, Eric Green, Keita Iwabuchi, Kai Wu, Dong Li, Roger Pearce, and Maya Gokhale. 2019. “UMap: Enabling Application-Driven Optimizations for Page Management.” 2019 IEEE/ACM Workshop on Memory Centric High Performance Computing (MCHPC), November. https://doi.org/10.1109/mchpc49590.2019.00017.

20192.3.1.19 Argo

Perarnau, Swann, Brice Videau, Nicolas Denoyelle, Florence Monna, Kamil Iskra, and Pete Beckman. 2019. “Explicit Data Layout Management for Autotuning Exploration on Complex Memory Topologies.” 2019 IEEE/ACM Workshop on Memory Centric High Performance Computing (MCHPC), November. https://doi.org/10.1109/mchpc49590.2019.00015.

20192.3.1.19 Argo

Ramesh, Srinivasan, Swann Perarnau, Sridutt Bhalachandra, Allen D. Malony, and Pete Beckman. 2019. “Understanding the Impact of Dynamic Power Capping on Application Progress.” 2019 IEEE International Parallel and Distributed Processing Symposium (IPDPS), May. https://doi.org/10.1109/ipdps.2019.00088.

20192.3.1.19 Argo

Benoit, Anne, Swann Perarnau, Loïc Pottier, and Yves Robert. 2018. “A Performance Model to Execute Workflows on High-Bandwidth-Memory Architectures.” Proceedings of the 47th International Conference on Parallel Processing, August. https://doi.org/10.1145/3225058.3225110.

20182.3.1.19 Argo

Dreher, Matthieu, Swann Perarnau, Tom Peterka, Kamil Iskra, and Pete Beckman. 2017. “In Situ Workflows at Exascale.” Proceedings of the In Situ Infrastructures on Enabling Extreme-Scale Analysis and Visualization, November. https://doi.org/10.1145/3144769.3144774.

20172.3.1.19 Argo

Bernholdt, David E., Swen Boehm, George Bosilca, Manjunath Gorentla Venkata, Ryan E. Grant, Thomas J. Naughton, III, Howard P. Pritchard, Martin Schulz, and Geoffroy R. Vallee. 2018. “A Survey of MPI Usage in the U.S. Exascale Computing Project”, June. https://doi.org/10.2172/1462877.

20182.3.1.17 OMPI-X

Sultana, Nawrin, Anthony Skjellum, Ignacio Laguna, Matthew Shane Farmer, Kathryn Mohror, and Murali Emani. 2018. “MPI Stages.” Proceedings of the 25th European MPI Users’ Group Meeting, September. https://doi.org/10.1145/3236367.3236385.

20182.3.1.17 OMPI-X

Dosanjh, Matthew G. F., S. Mahdieh Ghazimirsaeed, Ryan E. Grant, Whit Schonbein, Michael J. Levenhagen, Patrick G. Bridges, and Ahmad Afsahi. 2018. “The Case for Semi-Permanent Cache Occupancy.” Proceedings of the 47th International Conference on Parallel Processing, August. https://doi.org/10.1145/3225058.3225130.

20182.3.1.17 OMPI-X

Hjelm, Nathan, Matthew G. F. Dosanjh, Ryan E. Grant, Taylor Groves, Patrick Bridges, and Dorian Arnold. 2018. “Improving MPI Multi-Threaded RMA Communication Performance.” Proceedings of the 47th International Conference on Parallel Processing, August. https://doi.org/10.1145/3225058.3225114.

20182.3.1.17 OMPI-X

Herault, Thomas, Yves Robert, Aurelien Bouteiller, Dorian Arnold, Kurt Ferreira, George Bosilca, and Jack Dongarra. 2018. “Optimal Cooperative Checkpointing for Shared High-Performance Computing Platforms.” 2018 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW), May. https://doi.org/10.1109/ipdpsw.2018.00127.

20182.3.1.17 OMPI-X

Schonbein, Whit, Matthew G. F. Dosanjh, Ryan E. Grant, and Patrick G. Bridges. 2018. “Measuring Multithreaded Message Matching Misery.” Lecture Notes in Computer Science, 480–91. https://doi.org/10.1007/978-3-319-96983-1_34.

20182.3.1.17 OMPI-X

Eberius, David, Thananon Patinyasakdikul, and George Bosilca. 2017. “Using Software-Based Performance Counters to Expose Low-Level Open MPI Performance Information.” Proceedings of the 24th European MPI Users’ Group Meeting on - EuroMPI ’17. https://doi.org/10.1145/3127024.3127039.

20172.3.1.17 OMPI-X

Castain, Ralph H., David Solt, Joshua Hursey, and Aurelien Bouteiller. 2017. “PMIx.” Proceedings of the 24th European MPI Users’ Group Meeting on - EuroMPI ’17. https://doi.org/10.1145/3127024.3127027.

20172.3.1.17 OMPI-X

Anzt, Hartwig, Yen-Chen Chen, Terry Cojean, Jack Dongarra, Goran Flegar, Pratik Nayak, Enrique S. Quintana-Ortí, Yuhsiang M. Tsai, and Weichung Wang. 2019. “Towards Continuous Benchmarking.” Proceedings of the Platform for Advanced Scientific Computing Conference, June. https://doi.org/10.1145/3324989.3325719.

20192.3.3.13 CLOVER

Anzt, Hartwig, Jack Dongarra, Goran Flegar, Nicholas J. Higham, and Enrique S. Quintana-Ortí. 2018. “Adaptive Precision in Block-Jacobi Preconditioning for Iterative Sparse Linear System Solvers.” Concurrency and Computation: Practice and Experience 31 (6): e4460. https://doi.org/10.1002/cpe.4460.

20182.3.3.13 CLOVER

Sao, Piyush, Xiaoye Sherry Li, and Richard Vuduc. 2018. “A Communication-Avoiding 3D LU Factorization Algorithm for Sparse Matrices.” 2018 IEEE International Parallel and Distributed Processing Symposium (IPDPS), May. https://doi.org/10.1109/ipdps.2018.00100.

20182.3.3.07 STRUMPACK/SuperLU

Anzt, Hartwig, Erik Boman, Rob Falgout, Pieter Ghysels, Michael Heroux, Xiaoye Li, Lois Curfman McInnes, et al. 2020. “Preparing Sparse Solvers for Exascale Computing.” Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 378 (2166): 20190053. https://doi.org/10.1098/rsta.2019.0053.

20202.3.3.07 STRUMPACK/SuperLU

Sao, Piyush, Xiaoye S. Li, and Richard Vuduc. 2019. “A Communication-Avoiding 3D Algorithm for Sparse LU Factorization on Heterogeneous Systems.” Journal of Parallel and Distributed Computing 131 (September): 218–34. https://doi.org/10.1016/j.jpdc.2019.03.004.

20192.3.3.07 STRUMPACK/SuperLU

Rodgers, Arthur J., Arben Pitarka, and David B. McCallen. 2019. “The Effect of Fault Geometry and Minimum Shear Wavespeed on 3D Ground-Motion Simulations for an Mw 6.5 Hayward Fault Scenario Earthquake, San Francisco Bay Area, Northern California.” Bulletin of the Seismological Society of America 109 (4): 1265–81. https://doi.org/10.1785/0120180290.

20192.2.3.03 EQSIMDOE_SC_ASCR

Johansen, Hans, Arthur Rodgers, N. Anders Petersson, David McCallen, Bjorn Sjogreen, and Mamun Miah. 2017. “Toward Exascale Earthquake Ground Motion Simulations for Near-Fault Engineering Analysis.” Computing in Science & Engineering 19 (5): 27–37. https://doi.org/10.1109/mcse.2017.3421558.

20172.2.3.03 EQSIMDOE_SC_ASCR

Rodgers, Arthur J., Arben Pitarka, N. Anders Petersson, Björn Sjögreen, and David B. McCallen. 2018. “Broadband (0–4 Hz) Ground Motions for a Magnitude 7.0 Hayward Fault Earthquake With Three‐Dimensional Structure and Topography.” Geophysical Research Letters 45 (2): 739–47. https://doi.org/10.1002/2017gl076505.

20182.2.3.03 EQSIMDOE_SC_ASCR

Wang, Xinlei, Yuxing Qiu, Stuart R. Slattery, Yu Fang, Minchen Li, Song-Chun Zhu, Yixin Zhu, Min Tang, Dinesh Manocha, and Chenfanfu Jiang. 2020. “A Massively Parallel and Scalable Multi-GPU Material Point Method.” ACM Transactions on Graphics 39 (4). https://doi.org/10.1145/3386569.3392442.

20202.2.1.05 ExaAMDOE_SC_ASCR, DOE_SC_BES

Abdelfattah, Ahmad, Stanimire Tomov, and Jack Dongarra. 2020. “Matrix Multiplication on Batches of Small Matrices in Half and Half-Complex Precisions.” Journal of Parallel and Distributed Computing 145 (November): 188–201. https://doi.org/10.1016/j.jpdc.2020.07.001.

20202.2.6.06 CEED

Khan, Arif, Krzysztof Choromanski, Alex Pothen, S. M. Ferdous, Mahantesh Halappanavar, and Antonino Tumeo. 2018. “Adaptive Anonymization of Data Using b-Edge Cover.” SC18: International Conference for High Performance Computing, Networking, Storage and Analysis, November. https://doi.org/10.1109/sc.2018.00062.

20182.2.6.07 ExaGraph

Ghosh, Sayan, Mahantesh Halappanavar, Ananth Kalyanaraman, Arif Khan, and Assefaw H. Gebremedhin. 2019. “Exploring MPI Communication Models for Graph Applications Using Graph Matching as a Case Study.” 2019 IEEE International Parallel and Distributed Processing Symposium (IPDPS), May. https://doi.org/10.1109/ipdps.2019.00085.

20192.2.6.07 ExaGraph

Minutoli, Marco, Mahantesh Halappanavar, Ananth Kalyanaraman, Arun Sathanur, Ryan Mcclure, and Jason McDermott. 2019. “Fast and Scalable Implementations of Influence Maximization Algorithms.” 2019 IEEE International Conference on Cluster Computing (CLUSTER), September. https://doi.org/10.1109/cluster.2019.8890991.

20192.2.6.07 ExaGraph

Ghosh, Sayan, Mahantesh Halappanavar, Antonino Tumeo, and Ananth Kalyanarainan. 2019. “Scaling and Quality of Modularity Optimization Methods for Graph Clustering.” 2019 IEEE High Performance Extreme Computing Conference (HPEC), September. https://doi.org/10.1109/hpec.2019.8916299.

20192.2.6.07 ExaGraph

Liu, Xu T., Mahantesh Halappanavar, Kevin J. Barker, Andrew Lumsdaine, and Assefaw H. Gebremedhin. 2020. “Direction-Optimizing Label Propagation and Its Application to Community Detection.” Proceedings of the 17th ACM International Conference on Computing Frontiers, May. https://doi.org/10.1145/3387902.3392634.

20202.2.6.07 ExaGraph

Stoudt, M. R., M. E. Williams, L. E. Levine, A. Creuziger, S. A. Young, J. C. Heigel, B. M. Lane, and T. Q. Phan. 2020. “Location-Specific Microstructure Characterization Within IN625 Additive Manufacturing Benchmark Test Artifacts.” Integrating Materials and Manufacturing Innovation 9 (1): 54–69. https://doi.org/10.1007/s40192-020-00172-6.

20202.2.1.05 ExaAMDOE_SC_ASCR, DOE_SC_BES

Ricker, Richard E., Jarred C. Heigel, Brandon M. Lane, Ivan Zhirnov, and Lyle E. Levine. 2019. “Topographic Measurement of Individual Laser Tracks in Alloy 625 Bare Plates.” Integrating Materials and Manufacturing Innovation 8 (4): 521–36. https://doi.org/10.1007/s40192-019-00157-0.

20192.2.1.05 ExaAMDOE_SC_ASCR, DOE_SC_BES

Zhang, Fan, Lyle E. Levine, Andrew J. Allen, Sandra W. Young, Maureen E. Williams, Mark R. Stoudt, Kil-Won Moon, Jarred C. Heigel, and Jan Ilavsky. 2019. “Phase Fraction and Evolution of Additively Manufactured (AM) 15-5 Stainless Steel and Inconel 625 AM-Bench Artifacts.” Integrating Materials and Manufacturing Innovation 8 (3): 362–77. https://doi.org/10.1007/s40192-019-00148-1.

20192.2.1.05 ExaAMDOE_SC_ASCR, DOE_SC_BES

Phan, Thien Q., Maria Strantza, Michael R. Hill, Thomas H. Gnaupel-Herold, Jarred Heigel, Christopher R. D’Elia, Adrian T. DeWald, et al. 2019. “Elastic Residual Strain and Stress Measurements and Corresponding Part Deflections of 3D Additive Manufacturing Builds of IN625 AM-Bench Artifacts Using Neutron Diffraction, Synchrotron X-Ray Diffraction, and Contour Method.” Integrating Materials and Manufacturing Innovation 8 (3): 318–34. https://doi.org/10.1007/s40192-019-00149-0.

20192.2.1.05 ExaAMDOE_SC_ASCR, DOE_SC_BES

Shi, Rongpei, Saad Khairallah, Tae Wook Heo, Matthew Rolchigo, Joseph T. McKeown, and Manyalibo J. Matthews. 2019. “Integrated Simulation Framework for Additively Manufactured Ti-6Al-4V: Melt Pool Dynamics, Microstructure, Solid-State Phase Transformation, and Microelastic Response.” JOM 71 (10): 3640–55. https://doi.org/10.1007/s11837-019-03618-1.

20192.2.1.05 ExaAMDOE_SC_ASCR, DOE_SC_BES

Radhakrishnan, Balasubramaniam, Sarma B Gorti, John A Turner, Ranadip Acharya, John A Sharon, Alexander Staroselsky, and Tahany El-Wardany. 2018. “Phase Field Simulations of Microstructure Evolution in IN718 Using a Surrogate Ni–Fe–Nb Alloy During Laser Powder Bed Fusion.” Metals 9 (1): 14. https://doi.org/10.3390/met9010014.

20182.2.1.05 ExaAMDOE_SC_ASCR, DOE_SC_BES

Roehling, John D., Aurélien Perron, Jean-Luc Fattebert, Tomorr Haxhimali, Gabe Guss, Tian T. Li, David Bober, et al. 2018. “Rapid Solidification in Bulk Ti-Nb Alloys by Single-Track Laser Melting.” JOM 70 (8): 1589–97. https://doi.org/10.1007/s11837-018-2920-2.

20182.2.1.05 ExaAMDOE_SC_ASCR, DOE_SC_BES

Francois, M.M., A. Sun, W.E. King, N.J. Henson, D. Tourret, C.A. Bronkhorst, N.N. Carlson, et al. 2017. “Modeling of Additive Manufacturing Processes for Metals: Challenges and Opportunities.” Current Opinion in Solid State and Materials Science 21 (4): 198–206. https://doi.org/10.1016/j.cossms.2016.12.001.

20172.2.1.05 ExaAMDOE_SC_ASCR, DOE_SC_BES

Aaziz, Omar, Jeanine Cook, Courtenay Vaughan, and David Richards. 2019. “Proxy or Imposter? A Method and Case Study to Determine the Answer.” 2019 IEEE International Conference on Cluster Computing (CLUSTER), September. https://doi.org/10.1109/cluster.2019.8891049.

20192.2.6.01 Proxy Apps

Bernholdt, David E., Swen Boehm, George Bosilca, Manjunath Gorentla Venkata, Ryan E. Grant, Thomas Naughton, Howard P. Pritchard, Martin Schulz, and Geoffroy R. Vallee. 2018. “A Survey of MPI Usage in the US Exascale Computing Project.” Concurrency and Computation: Practice and Experience 32 (3). https://doi.org/10.1002/cpe.4851.

20182.3.1.17 OMPI-X

Abdelfattah, Ahmad, Azzam Haidar, Stanimire Tomov, and Jack Dongarra. 2018. “Optimizing GPU Kernels for Irregular Batch Workloads: A Case Study for Cholesky Factorization.” 2018 IEEE High Performance Extreme Computing Conference (HPEC), September. https://doi.org/10.1109/hpec.2018.8547576.

20182.2.6.06 CEED

Merzari, E., H. Yuan, A. Kraus, A. Obabko, P. Fischer, J. Solberg, S. Lee, J. Lai, M. Delgado, and Y. Hassan. 2018. “High-Fidelity Simulation of Flow-Induced Vibrations in Helical Steam Generators for Small Modular Reactors.” Nuclear Technology 205 (1-2): 33–47. https://doi.org/10.1080/00295450.2018.1490124.

20182.2.6.06 CEED

Raffenetti, Ken, Abdelhalim Amer, Lena Oden, Charles Archer, Wesley Bland, Hajime Fujita, Yanfei Guo, et al. 2017. “Why Is MPI so Slow?” Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, November. https://doi.org/10.1145/3126908.3126963.

20172.2.6.06 CEED

Zaki, George F., Justin M. Wozniak, Jonathan Ozik, Nicholson Collier, Thomas Brettin, and Rick Stevens. 2018. “Portable and Reusable Deep Learning Infrastructure with Containers to Accelerate Cancer Studies.” 2018 IEEE/ACM 4th International Workshop on Extreme Scale Programming Models and Middleware (ESPM2), November. https://doi.org/10.1109/espm2.2018.00011.

20182.2.4.03 CANDLEDOE_SC_ASCR

Wozniak, Justin M., Philip E. Davis, Tong Shu, Jonathan Ozik, Nicholson Collier, Manish Parashar, Ian Foster, Thomas Brettin, and Rick Stevens. 2018. “Scaling Deep Learning for Cancer with Advanced Workflow Storage Integration.” 2018 IEEE/ACM Machine Learning in HPC Environments (MLHPC), November. https://doi.org/10.1109/mlhpc.2018.8638629.

20182.2.4.03 CANDLEDOE_SC_ASCR

Wozniak, Justin M., Rajeev Jain, Prasanna Balaprakash, Jonathan Ozik, Nicholson T. Collier, John Bauer, Fangfang Xia, et al. 2018. “CANDLE/Supervisor: a Workflow Framework for Machine Learning Applied to Cancer Research.” BMC Bioinformatics 19 (S18). https://doi.org/10.1186/s12859-018-2508-4.

20182.2.4.03 CANDLEDOE_SC_ASCR

Hamilton, Stephen, Randal Burns, Charles Meneveau, Perry Johnson, Peter Lindstrom, John Patchett, and Alexander S. Szalay. 2017. “Extreme Event Analysis in Next Generation Simulation Architectures.” High Performance Computing, 277–93. https://doi.org/10.1007/978-3-319-58667-0_15.

20172.3.4.16 ALPINE

Kurzak, Jakub, Mark Gates, Ali Charara, Asim YarKhan, and Jack Dongarra. 2019. “Least Squares Solvers for Distributed-Memory Machines with GPU Accelerators.” Proceedings of the ACM International Conference on Supercomputing, June. https://doi.org/10.1145/3330345.3330356.

20192.3.3.13 CLOVER

Kurzak, Jakub, Mark Gates, Ali Charara, Asim YarKhan, Ichitaro Yamazaki, and Jack Dongarra. 2019. “Linear Systems Solvers for Distributed-Memory Machines with GPU Accelerators.” Euro-Par 2019: Parallel Processing, 495–506. https://doi.org/10.1007/978-3-030-29400-7_35.

20192.3.3.13 CLOVER

Gates, Mark, Jakub Kurzak, Ali Charara, Asim YarKhan, and Jack Dongarra. 2019. “SLATE.” Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, November. https://doi.org/10.1145/3295500.3356223.

20192.3.3.13 CLOVER

Tsai, Karen C., Roxana Bujack, Berk Geveci, Utkarsh Ayachit, and James Ahrens. 2020. “Approaches for In Situ Computation of Moments in a Data-Parallel Environment.” Eurographics Symposium on Parallel Graphics and Visualization. https://doi.org/10.2312/PGV.20201075.

20202.3.4.16 ALPINE

Li, Shaomeng, Matthew Larsen, John Clyne, and Hank Childs. 2017. “Performance Impacts of In Situ Wavelet Compression on Scientific Simulations.” Proceedings of the In Situ Infrastructures on Enabling Extreme-Scale Analysis and Visualization, November. https://doi.org/10.1145/3144769.3144773.

20172.3.4.16 ALPINE

Marsaglia, Nicole J., Shaomeng Li, Kristi Belcher, Matthew Larsen, and Hank Childs. 2019. “Dynamic I/O Budget Reallocation For In Situ Wavelet Compression.” Eurographics Symposium on Parallel Graphics and Visualization. https://doi.org/10.2312/PGV.20191104.

20192.3.4.16 ALPINE

Sane, Sudhanshu, Roxana Bujack, and Hank Childs. 2018. “Revisiting the Evaluation of In Situ Lagrangian Analysis.” Eurographics Symposium on Parallel Graphics and Visualization. The Eurographics Association. https://doi.org/10.2312/PGV.20181096.

20182.3.4.16 ALPINE

Sane, Sudhanshu, Hank Childs, and Roxana Bujack. 2019. “An Interpolation Scheme for VDVP Lagrangian Basis Flows.” Eurographics Symposium on Parallel Graphics and Visualization. https://doi.org/10.2312/PGV.20191115.

20192.3.4.16 ALPINE

Larsen, Matthew, Amy Woods, Nicole Marsaglia, Ayan Biswas, Soumya Dutta, Cyrus Harrison, and Hank Childs. 2018. “A Flexible System for in Situ Triggers.” Proceedings of the Workshop on In Situ Infrastructures for Enabling Extreme-Scale Analysis and Visualization, November. https://doi.org/10.1145/3281464.3281468.

20182.3.4.16 ALPINE

Larsen, Matthew, James Ahrens, Utkarsh Ayachit, Eric Brugger, Hank Childs, Berk Geveci, and Cyrus Harrison. 2017. “The ALPINE In Situ Infrastructure.” Proceedings of the In Situ Infrastructures on Enabling Extreme-Scale Analysis and Visualization, November. https://doi.org/10.1145/3144769.3144778.

20172.3.4.16 ALPINE

Dutta, Soumya, Ayan Biswas, and James Ahrens. 2019. “Multivariate Pointwise Information-Driven Data Sampling and Visualization.” Entropy 21 (7): 699. https://doi.org/10.3390/e21070699.

20192.3.4.16 ALPINE

Biswas, Ayan, James P. Ahrens, Soumya Dutta, Jordan M. Musser, Ann S. Almgren, and Terece L. Turton. 2021. “Feature Analysis, Tracking, and Data Reduction: An Application to Multiphase Reactor Simulation MFiX-Exa for In-Situ Use Case.” Computing in Science & Engineering 23 (1): 75–82. https://doi.org/10.1109/mcse.2020.3016927.

20202.3.4.16 ALPINE

Biswas, Ayan, Soumya Dutta, Earl Lawrence, John Patchett, Jon C. Calhoun, and James Ahrens. 2021. “Probabilistic Data-Driven Sampling via Multi-Criteria Importance Analysis.” IEEE Transactions on Visualization and Computer Graphics 27 (12): 4439–54. https://doi.org/10.1109/tvcg.2020.3006426.

20202.3.4.16 ALPINE

Anderson, Robert, Julian Andrej, Andrew Barker, Jamie Bramwell, Jean-Sylvain Camier, Jakub Cerveny, Veselin Dobrev, et al. 2021. “MFEM: A Modular Finite Element Methods Library.” Computers & Mathematics with Applications 81 (January): 42–74. https://doi.org/10.1016/j.camwa.2020.06.009.

20202.2.6.06 CEED

Dobrev, Veselin, Patrick Knupp, Tzanio Kolev, Ketan Mittal, and Vladimir Tomov. 2019. “The Target-Matrix Optimization Paradigm for High-Order Meshes.” SIAM Journal on Scientific Computing 41 (1): B50–B68. https://doi.org/10.1137/18m1167206.

20192.2.6.06 CEED

Chalmers, Noel, and T. Warburton. 2018. “Low-Order Preconditioning of High-Order Triangular Finite Elements.” SIAM Journal on Scientific Computing 40 (6): A4040–A4059. https://doi.org/10.1137/17m1149444.

20182.2.6.06 CEED

Świrydowicz, Kasia, Noel Chalmers, Ali Karakus, and Tim Warburton. 2019. “Acceleration of Tensor-Product Operations for High-Order Finite Element Methods.” The International Journal of High Performance Computing Applications 33 (4): 735–57. https://doi.org/10.1177/1094342018816368.

20192.2.6.06 CEED

Karakus, A., N. Chalmers, J.S. Hesthaven, and T. Warburton. 2019. “Discontinuous Galerkin Discretizations of the Boltzmann–BGK Equations for Nearly Incompressible Flows: Semi-Analytic Time Stepping and Absorbing Boundary Layers.” Journal of Computational Physics 390 (August): 175–202. https://doi.org/10.1016/j.jcp.2019.03.050.

20192.2.6.06 CEED

Karakus, A., N. Chalmers, K. Świrydowicz, and T. Warburton. 2019. “A GPU Accelerated Discontinuous Galerkin Incompressible Flow Solver.” Journal of Computational Physics 390 (August): 380–404. https://doi.org/10.1016/j.jcp.2019.04.010.

20192.2.6.06 CEED

Azad, Ariful, Aydin Buluç, Xiaoye S. Li, Xinliang Wang, and Johannes Langguth. 2020. “A Distributed-Memory Algorithm for Computing a Heavy-Weight Perfect Matching on Bipartite Graphs.” SIAM Journal on Scientific Computing 42 (4): C143–C168. https://doi.org/10.1137/18m1189348.

20202.2.6.07 ExaGraph

Jung, Chulwoo, and Yong-Chull Jang. 2019. “Split Grid and Block Lanczos Algorithm for Efficient Eigenpair Generation.” Proceedings of The 36th Annual International Symposium on Lattice Field Theory — PoS(LATTICE2018), May. https://doi.org/10.22323/1.334.0309.

20192.2.1.01 LatticeQCDDOE_SC_ASCR, DOE_SC_NP, DOE_SC_HEP

Zhao, Yidi. 2019. “Numerical Implementation of Gauge-Fixed FourierAcceleration.” Proceedings of The 36th Annual International Symposium on Lattice Field Theory — PoS(LATTICE2018), May. https://doi.org/10.22323/1.334.0026.

20192.2.1.01 LatticeQCDDOE_SC_ASCR, DOE_SC_NP, DOE_SC_HEP

Christ, Norman H., and Evan W. Wickenden. 2019. “Fourier Acceleration, the HMC Algorithm and Renormalizability.” Proceedings of The 36th Annual International Symposium on Lattice Field Theory — PoS(LATTICE2018), May. https://doi.org/10.22323/1.334.0025.

20192.2.1.01 LatticeQCDDOE_SC_ASCR, DOE_SC_NP, DOE_SC_HEP

Clark, M. A., Chulwoo Jung, and Christoph Lehner. 2018. “Multi-Grid Lanczos.” Edited by M. Della Morte, P. Fritzsch, E. Gámiz Sánchez, and C. Pena Ruano. EPJ Web of Conferences 175: 14023. https://doi.org/10.1051/epjconf/201817514023.

20182.2.1.01 LatticeQCDDOE_SC_ASCR, DOE_SC_NP, DOE_SC_HEP

Boyle, Peter A., M.A. Clark, Carleton DeTar, Meifeng Lin, Verinder Rana, and Alejandro Vaquero Avilés-Casco. 2018. “Performance Portability Strategies for Grid C++ Expression Templates.” Edited by M. Della Morte, P. Fritzsch, E. Gámiz Sánchez, and C. Pena Ruano. EPJ Web of Conferences 175: 09006. https://doi.org/10.1051/epjconf/201817509006.

20182.2.1.01 LatticeQCDDOE_SC_ASCR, DOE_SC_NP, DOE_SC_HEP

Jin, Xiao-yong, and James C. Osborn. 2019. “Ensemble Quasi-Newton HMC.” Proceedings of The 36th Annual International Symposium on Lattice Field Theory — PoS(LATTICE2018), May. https://doi.org/10.22323/1.334.0027.

20192.2.1.01 LatticeQCDDOE_SC_ASCR, DOE_SC_NP, DOE_SC_HEP

Ayala, Alan, Stanimire Tomov, Azzam Haidar, and Jack Dongarra. 2020. “heFFTe: Highly Efficient FFT for Exascale.” Computational Science – ICCS 2020, 262–75. https://doi.org/10.1007/978-3-030-50371-0_19.

20202.3.3.13 CLOVER

Kale, Vivek, Christian Iwainsky, Michael Klemm, Jonas H. Müller Korndörfer, and Florina M. Ciorba. 2019. “Toward a Standard Interface for User-Defined Scheduling in OpenMP.” Lecture Notes in Computer Science, 186–200. https://doi.org/10.1007/978-3-030-28596-8_13.

20192.3.2.11 SOLLVE

DeFreez, Daniel, Antara Bhowmick, Ignacio Laguna, and Cindy Rubio-González. 2020. “Detecting and Reproducing Error-Code Propagation Bugs in MPI Implementations.” Proceedings of the 25th ACM SIGPLAN Symposium on Principles and Practice of Parallel Programming, February. https://doi.org/10.1145/3332466.3374515.

20202.3.1.17 OMPI-X

Laguna, Ignacio, Ryan Marshall, Kathryn Mohror, Martin Ruefenacht, Anthony Skjellum, and Nawrin Sultana. 2019. “A Large-Scale Study of MPI Usage in Open-Source HPC Applications.” Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, November. https://doi.org/10.1145/3295500.3356176.

20192.3.1.17 OMPI-X

Losada, Nuria, Aurelien Bouteiller, and George Bosilca. 2019. “Asynchronous Receiver-Driven Replay for Local Rollback of MPI Applications.” 2019 IEEE/ACM 9th Workshop on Fault Tolerance for HPC at eXtreme Scale (FTXS), November. https://doi.org/10.1109/ftxs49593.2019.00006.

20192.3.1.17 OMPI-X

Georgakoudis, Giorgis, Luanzheng Guo, and Ignacio Laguna. 2020. “Reinit$$^{++}$$: Evaluating the Performance of Global-Restart Recovery Methods for MPI Fault Tolerance.” High Performance Computing, 536–54. https://doi.org/10.1007/978-3-030-50743-5_27.

20202.3.1.17 OMPI-X

Skjellum, Anthony, Martin Rüfenacht, Nawrin Sultana, Derek Schafer, Ignacio Laguna, and Kathryn Mohror. 2020. “ExaMPI: A Modern Design and Implementation to Accelerate Message Passing Interface Innovation.” High Performance Computing, 153–69. https://doi.org/10.1007/978-3-030-41005-6_11.

20202.3.1.17 OMPI-X

Zhong, Dong, Aurelien Bouteiller, Xi Luo, and George Bosilca. 2019. “Runtime Level Failure Detection and Propagation in HPC Systems.” Proceedings of the 26th European MPI Users’ Group Meeting on - EuroMPI ’19. https://doi.org/10.1145/3343211.3343225.

20192.3.1.17 OMPI-X

Schuchart, Joseph, Aurelien Bouteiller, and George Bosilca. 2019. “Using MPI-3 RMA for Active Messages.” 2019 IEEE/ACM Workshop on Exascale MPI (ExaMPI), November. https://doi.org/10.1109/exampi49596.2019.00011.

20192.3.1.17 OMPI-X

Ayala, Alan, Stanimire Tomov, Xi Luo, Hejer Shaeik, Azzam Haidar, George Bosilca, and Jack Dongarra. 2019. “Impacts of Multi-GPU MPI Collective Communications on Large FFT Computation.” 2019 IEEE/ACM Workshop on Exascale MPI (ExaMPI), November. https://doi.org/10.1109/exampi49596.2019.00007.

20192.3.1.17 OMPI-X

Patinyasakdikul, Thananon, Xi Luo, David Eberius, and George Bosilca. 2019. “Multirate: A Flexible MPI Benchmark for Fast Assessment of Multithreaded Communication Performance.” 2019 IEEE/ACM Workshop on Exascale MPI (ExaMPI), November. https://doi.org/10.1109/exampi49596.2019.00006.

20192.3.1.17 OMPI-X

Patinyasakdikul, Thananon, David Eberius, George Bosilca, and Nathan Hjelm. 2019. “Give MPI Threading a Fair Chance: A Study of Multithreaded MPI Designs.” 2019 IEEE International Conference on Cluster Computing (CLUSTER), September. https://doi.org/10.1109/cluster.2019.8891015.

20192.3.1.17 OMPI-X

Hjelm, Nathan, Howard Pritchard, Samuel K. Gutierrez, Daniel J. Holmes, Ralph Castain, and Anthony Skjellum. 2019. “MPI Sessions: Evaluation of an Implementation in Open MPI.” 2019 IEEE International Conference on Cluster Computing (CLUSTER), September. https://doi.org/10.1109/cluster.2019.8891002.

20192.3.1.17 OMPI-X

Dosanjh, Matthew G. F., Whit Schonbein, Ryan E. Grant, Patrick G. Bridges, S. Mahdieh Gazimirsaeed, and Ahmad Afsahi. 2019. “Fuzzy Matching: Hardware Accelerated MPI Communication Middleware.” 2019 19th IEEE/ACM International Symposium on Cluster, Cloud and Grid Computing (CCGRID), May. https://doi.org/10.1109/ccgrid.2019.00035.

20192.3.1.17 OMPI-X

Sultana, Nawrin, Martin Rüfenacht, Anthony Skjellum, Ignacio Laguna, and Kathryn Mohror. 2019. “Failure Recovery for Bulk Synchronous Applications with MPI Stages.” Parallel Computing 84 (May): 1–14. https://doi.org/10.1016/j.parco.2019.02.007.

20192.3.1.17 OMPI-X

Hermanns, Marc-André, Nathan T. Hjelm, Michael Knobloch, Kathryn Mohror, and Martin Schulz. 2019. “The MPI_T Events Interface: An Early Evaluation and Overview of the Interface.” Parallel Computing 85 (July): 119–30. https://doi.org/10.1016/j.parco.2018.12.006.

20192.3.1.17 OMPI-X

Grant, Ryan E., Matthew G. F. Dosanjh, Michael J. Levenhagen, Ron Brightwell, and Anthony Skjellum. 2019. “Finepoints: Partitioned Multithreaded MPI Communication.” High Performance Computing, 330–50. https://doi.org/10.1007/978-3-030-20656-7_17.

20192.3.1.17 OMPI-X

Kilic, Ozgur O., Nathan R. Tallent, and Ryan D. Friese. 2019. “Rapidly Measuring Loop Footprints.” 2019 IEEE International Conference on Cluster Computing (CLUSTER), September. https://doi.org/10.1109/cluster.2019.8891025.

20192.4.2 Hardware Evaluation

Zingale, M., K. Eiden, Y. Cavecchi, A. Harpole, J. B. Bell, M. Chang, I. Hawke, et al. 2019. “Toward Resolved Simulations of Burning Fronts in Thermonuclear X-Ray Bursts.” Journal of Physics: Conference Series 1225 (1): 012005. https://doi.org/10.1088/1742-6596/1225/1/012005.

20192.2.3.01 ExaStarDOE_SC_ASCR, DOE_SC_NP

Mewes, Vassilios, Yosef Zlochower, Manuela Campanelli, Thomas W. Baumgarte, Zachariah B. Etienne, Federico G. Lopez Armengol, and Federico Cipolletta. 2020. “Numerical Relativity in Spherical Coordinates: A New Dynamical Spacetime and General Relativistic MHD Evolution Framework for the Einstein Toolkit.” Physical Review D 101 (10). https://doi.org/10.1103/physrevd.101.104007.

20202.2.3.01 ExaStarDOE_SC_ASCR, DOE_SC_NP

Pajkos, Michael A., Sean M. Couch, Kuo-Chuan Pan, and Evan P. O’Connor. 2019. “Features of Accretion-Phase Gravitational-Wave Emission from Two-Dimensional Rotating Core-Collapse Supernovae.” The Astrophysical Journal 878 (1): 13. https://doi.org/10.3847/1538-4357/ab1de2.

20192.2.3.01 ExaStarDOE_SC_ASCR, DOE_SC_NP

Mutlu, Erdal, Karol Kowalski, and Sriram Krishnamoorthy. 2019. “Toward Generalized Tensor Algebra for Ab Initio Quantum Chemistry Methods.” Proceedings of the 6th ACM SIGPLAN International Workshop on Libraries, Languages and Compilers for Array Programming, June. https://doi.org/10.1145/3315454.3329958.

20192.2.1.02 NWChemExDOE_SC_ASCR, DOE_SC_BES, DOE_SC_BER

Mubarak, Misbah, Neil McGlohon, Malek Musleh, Eric Borch, Robert B. Ross, Ram Huggahalli, Sudheer Chunduri, Scott Parker, Christopher D. Carothers, and Kalyan Kumaran. 2019. “Evaluating Quality of Service Traffic Classes on the Megafly Network.” High Performance Computing, 3–20. https://doi.org/10.1007/978-3-030-20656-7_1.

20192.4.2 Hardware Evaluation

McGlohon, Neil, Robert B. Ross, and Christopher D. Carothers. 2020. “Evaluation of Link Failure Resilience in Multirail Dragonfly-Class Networks through Simulation.” Proceedings of the 2020 ACM SIGSIM Conference on Principles of Advanced Discrete Simulation, June. https://doi.org/10.1145/3384441.3395989.

20202.4.2 Hardware Evaluation

Dasgupta, Medhanjali, Dominik Budday, Saulo H. P. de Oliveira, Peter Madzelan, Darya Marchany-Rivera, Javier Seravalli, Brandon Hayes, et al. 2019. “Mix-and-Inject XFEL Crystallography Reveals Gated Conformational Dynamics During Enzyme Catalysis.” Proceedings of the National Academy of Sciences 116 (51): 25634–40. https://doi.org/10.1073/pnas.1901864116.

20192.2.4.05 ExaFELDOE_SC_ASCR, DOE_SC_BES

Woss, Antoni J., David J. Wilson, and Jozef J. Dudek. 2020. “Efficient Solution of the Multichannel Lüscher Determinant Condition through Eigenvalue Decomposition.” Physical Review D 101 (11). https://doi.org/10.1103/physrevd.101.114505.

20202.2.1.01 LatticeQCDDOE_SC_ASCR, DOE_SC_NP, DOE_SC_HEP

Wilson, David J., Raúl A. Briceño, Jozef J. Dudek, Robert G. Edwards, and Christopher E. Thomas. 2019. “Quark-Mass Dependence of Elastic πK Scattering from QCD.” Physical Review Letters 123 (4). https://doi.org/10.1103/physrevlett.123.042002.

20192.2.1.01 LatticeQCDDOE_SC_ASCR, DOE_SC_NP, DOE_SC_HEP

Woss, Antoni J., Christopher E. Thomas, Jozef J. Dudek, Robert G. Edwards, and David J. Wilson. 2019. “B1 Resonance in Coupled Πω , Πϕ Scattering from Lattice QCD.” Physical Review D 100 (5). https://doi.org/10.1103/physrevd.100.054506.

20192.2.1.01 LatticeQCDDOE_SC_ASCR, DOE_SC_NP, DOE_SC_HEP

Butko, Anastasiia, Albert Chen, David Donofrio, Farzad Fatollahi-Fard, and John Shalf. 2018. “Open2C.” Proceedings of the International Symposium on Memory Systems, October. https://doi.org/10.1145/3240302.3270314.

20182.4.2 Hardware Evaluation

Barra, Valeria, Jed Brown, Jeremy Thompson, and Yohann Dudouit. 2020. “High-Performance Operator Evaluations with Ease of Use: libCEED’s Python Interface.” Proceedings of the 19th Python in Science Conference. https://doi.org/10.25080/majora-342d178e-00c.

20202.2.6.06 CEED

Garcia-Cardona, Cristina, Ramakrishnan Kannan, Travis Johnston, Thomas Proffen, Katharine Page, and Sudip K. Seal. 2019. “Learning to Predict Material Structure from Neutron Scattering Data.” 2019 IEEE International Conference on Big Data (Big Data), December. https://doi.org/10.1109/bigdata47090.2019.9005968.

20192.2.6.08 ExaLearn

Pei, Yu, Qinglei Cao, George Bosilca, Piotr Luszczek, Victor Eijkhout, and Jack Dongarra. 2020. “Communication Avoiding 2D Stencil Implementations over PaRSEC Task-Based Runtime.” 2020 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW), May. https://doi.org/10.1109/ipdpsw50202.2020.00127.

20202.3.1.09 ParSEC

Cao, Qinglei, Yu Pei, Kadir Akbudak, Aleksandr Mikhalev, George Bosilca, Hatem Ltaief, David Keyes, and Jack Dongarra. 2020. “Extreme-Scale Task-Based Cholesky Factorization Toward Climate and Weather Prediction Applications.” Proceedings of the Platform for Advanced Scientific Computing Conference, June. https://doi.org/10.1145/3394277.3401846.

20202.3.1.09 ParSEC

Herault, Thomas, Yves Robert, George Bosilca, and Jack Dongarra. 2019. “Generic Matrix Multiplication for Multi-GPU Accelerated Distributed-Memory Platforms over PaRSEC.” 2019 IEEE/ACM 10th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems (ScalA), November. https://doi.org/10.1109/scala49573.2019.00010.

20192.3.1.09 ParSEC

Kruse, Michael, and Hal Finkel. 2018. “A Proposal for Loop-Transformation Pragmas.” Lecture Notes in Computer Science, 37–52. https://doi.org/10.1007/978-3-319-98521-3_3.

20182.3.2.11 SOLLVE

Doerfert, Johannes, and Hal Finkel. 2018. “Compiler Optimizations for OpenMP.” Lecture Notes in Computer Science, 113–27. https://doi.org/10.1007/978-3-319-98521-3_8.

20182.3.2.11 SOLLVE

Chien, Steven, Ivy Peng, and Stefano Markidis. 2019. “Performance Evaluation of Advanced Features in CUDA Unified Memory.” 2019 IEEE/ACM Workshop on Memory Centric High Performance Computing (MCHPC), November. https://doi.org/10.1109/mchpc49590.2019.00014.

20192.4.2 Hardware Evaluation

Peng, Ivy B., and Jeffrey S. Vetter. 2018. “Siena: Exploring the Design Space of Heterogeneous Memory Systems.” SC18: International Conference for High Performance Computing, Networking, Storage and Analysis, November. https://doi.org/10.1109/sc.2018.00036.

20182.4.2 Hardware Evaluation

Peng, Ivy B., Maya B. Gokhale, and Eric W. Green. 2019. “System Evaluation of the Intel Optane Byte-Addressable NVM.” Proceedings of the International Symposium on Memory Systems, September. https://doi.org/10.1145/3357526.3357568.

20192.4.2 Hardware Evaluation

Wu, Kai, Ivy Peng, Jie Ren, and Dong Li. 2020. “Ribbon.” Proceedings of the ACM International Conference on Parallel Architectures and Compilation Techniques, September. https://doi.org/10.1145/3410463.3414625.

20202.4.2 Hardware Evaluation

Chen, Yu, Ivy B. Peng, Zhen Peng, Xu Liu, and Bin Ren. 2020. “ATMem: Adaptive Data Placement in Graph Applications on Heterogeneous Memories.” Proceedings of the 18th ACM/IEEE International Symposium on Code Generation and Optimization, February. https://doi.org/10.1145/3368826.3377922.

20202.4.2 Hardware Evaluation

Peng, Ivy, Kai Wu, Jie Ren, Dong Li, and Maya Gokhale. 2020. “Demystifying the Performance of HPC Scientific Applications on NVM-Based Memory Systems.” 2020 IEEE International Parallel and Distributed Processing Symposium (IPDPS), May. https://doi.org/10.1109/ipdps47924.2020.00098.

20202.4.2 Hardware Evaluation

Bak, Seonmyeong, Yanfei Guo, Pavan Balaji, and Vivek Sarkar. 2019. “Optimized Execution of Parallel Loops via User-Defined Scheduling Policies.” Proceedings of the 48th International Conference on Parallel Processing, August. https://doi.org/10.1145/3337821.3337913.

20192.3.2.11 SOLLVE

Diaz, Jose Monsalve, Swaroop Pophale, Oscar Hernandez, David E. Bernholdt, and Sunita Chandrasekaran. 2018. “OpenMP 4.5 Validation and Verification Suite for Device Offload.” Lecture Notes in Computer Science, 82–95. https://doi.org/10.1007/978-3-319-98521-3_6.

20182.3.2.11 SOLLVE

Mishra, Alok, Lingda Li, Martin Kong, Hal Finkel, and Barbara Chapman. 2017. “Benchmarking and Evaluating Unified Memory for OpenMP GPU Offloading.” Proceedings of the Fourth Workshop on the LLVM Compiler Infrastructure in HPC, November. https://doi.org/10.1145/3148173.3148184.

20172.3.2.11 SOLLVE

Li, Lingda, Hal Finkel, Martin Kong, and Barbara Chapman. 2018. “Manage OpenMP GPU Data Environment Under Unified Address Space.” Lecture Notes in Computer Science, 69–81. https://doi.org/10.1007/978-3-319-98521-3_5.

20182.3.2.11 SOLLVE

Doerfert, Johannes, and Hal Finkel. 2019. “Compiler Optimizations for Parallel Programs.” Lecture Notes in Computer Science, 112–19. https://doi.org/10.1007/978-3-030-34627-0_9.

20192.3.2.11 SOLLVE

Diaz, Jose Monsalve, Swaroop Pophale, Kyle Friedline, Oscar Hernandez, David E. Bernholdt, and Sunita Chandrasekaran. 2018. “Evaluating Support for OpenMP Offload Features.” Proceedings of the 47th International Conference on Parallel Processing Companion, August. https://doi.org/10.1145/3229710.3229717.

20182.3.2.11 SOLLVE

Li, Lingda, and Barbara Chapman. 2019. “Compiler Assisted Hybrid Implicit and Explicit GPU Memory Management Under Unified Address Space.” Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, November. https://doi.org/10.1145/3295500.3356141.

20192.3.2.11 SOLLVE

Yang, L., and B. D. Wirth. 2020. “First-Principles Study of Hydrogen Behavior Near W/WC Interfaces.” Journal of Applied Physics 127 (11): 115107. https://doi.org/10.1063/1.5141761.

20202.2.1.04 EXAALTDOE_SC_ASCR, DOE_SC_FES, DOE_SC_BES

Yang, L., and B.D. Wirth. 2020. “Carbon Clustering and Effect on Hydrogen Trapping in Tungsten: A First-Principles Study.” Computational Materials Science 184 (November): 109932. https://doi.org/10.1016/j.commatsci.2020.109932.

20202.2.1.04 EXAALTDOE_SC_ASCR, DOE_SC_FES, DOE_SC_BES

Zamora, R. J., D. Perez, E. Martinez, B. P. Uberuaga, and A. F. Voter. 2019. “Accelerated Molecular Dynamics Methods in a Massively Parallel World.” Handbook of Materials Modeling, October, 1–28. https://doi.org/10.1007/978-3-319-42913-7_25-2.

20192.2.1.04 EXAALTDOE_SC_ASCR, DOE_SC_FES, DOE_SC_BES

Garmon, Andrew, and Danny Perez. 2020. “Exploiting Model Uncertainty to Improve the Scalability of Long-Time Simulations Using Parallel Trajectory Splicing.” Modelling and Simulation in Materials Science and Engineering 28 (6): 065015. https://doi.org/10.1088/1361-651x/aba511.

20202.2.1.04 EXAALTDOE_SC_ASCR, DOE_SC_FES, DOE_SC_BES

Eisty, Nasir U., Danny Perez, Jeffrey C. Carver, J. David Moulton, and Hai Ah Nam. 2020. “Testing Research Software: A Case Study.” Computational Science – ICCS 2020, 457–63. https://doi.org/10.1007/978-3-030-50436-6_33.

20202.2.1.04 EXAALTDOE_SC_ASCR, DOE_SC_FES, DOE_SC_BES

Plimpton, Steven J., Danny Perez, and Arthur F. Voter. 2020. “Parallel Algorithms for Hyperdynamics and Local Hyperdynamics.” The Journal of Chemical Physics 153 (5): 054116. https://doi.org/10.1063/5.0014448.

20202.2.1.04 EXAALTDOE_SC_ASCR, DOE_SC_FES, DOE_SC_BES

Vay, J.-L., A. Almgren, J. Bell, L. Ge, D.P. Grote, M. Hogan, O. Kononenko, et al. 2018. “Warp-X: A New Exascale Computing Platform for Beam–plasma Simulations.” Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment 909 (November): 476–79. https://doi.org/10.1016/j.nima.2018.01.035.

20182.2.2.06 WarpXDOE_SC_ASCR, DOE_SC_HEP

Vay, J.-L., A. Almgren, J. Bell, R. Lehe, A. Myers, J. Park, O. Shapoval, et al. 2018. “Toward Plasma Wakefield Simulations at Exascale.” 2018 IEEE Advanced Accelerator Concepts Workshop (AAC), August. https://doi.org/10.1109/aac.2018.8659392.

20182.2.2.06 WarpXDOE_SC_ASCR, DOE_SC_HEP

Kirchen, Manuel, Remi Lehe, Soeren Jalas, Olga Shapoval, Jean-Luc Vay, and Andreas R. Maier. 2020. “Scalable Spectral Solver in Galilean Coordinates for Eliminating the Numerical Cherenkov Instability in Particle-in-Cell Simulations of Streaming Plasmas.” Physical Review E 102 (1). https://doi.org/10.1103/physreve.102.013202.

20202.2.2.06 WarpXDOE_SC_ASCR, DOE_SC_HEP

Hargrove, Paul H., and Dan Bonachea. 2018. “GASNet-EX Performance Improvements Due to Specialization for the Cray Aries Network.” 2018 IEEE/ACM Parallel Applications Workshop, Alternatives To MPI (PAW-ATM), November. https://doi.org/10.1109/paw-atm.2018.00008.

20182.3.1.14 UPC++ & GASNet

Anzt, Hartwig, Tobias Ribizel, Goran Flegar, Edmond Chow, and Jack Dongarra. 2019. “ParILUT - A Parallel Threshold ILU for GPUs.” 2019 IEEE International Parallel and Distributed Processing Symposium (IPDPS), May. https://doi.org/10.1109/ipdps.2019.00033.

2019None

Anzt, Hartwig, Erik Boman, Rob Falgout, Pieter Ghysels, Michael Heroux, Xiaoye Li, Lois Curfman McInnes, et al. 2020. “Preparing Sparse Solvers for Exascale Computing.” Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 378 (2166): 20190053. https://doi.org/10.1098/rsta.2019.0053.

20202.3.3.13 CLOVER

Tsai, Yuhsiang M., Terry Cojean, and Hartwig Anzt. 2020. “Sparse Linear Algebra on AMD and NVIDIA GPUs – The Race Is On.” High Performance Computing, 309–27. https://doi.org/10.1007/978-3-030-50743-5_16.

20202.3.3.13 CLOVER

Scogland, Thomas R. W., Dan Sunderland, Stephen L. Olivier, David S. Hollman, Noah Evans, and Bronis R. de Supinski. 2019. “Making OpenMP Ready for C++ Executors.” Lecture Notes in Computer Science, 320–32. https://doi.org/10.1007/978-3-030-28596-8_22.

20192.3.2.11 SOLLVE

Sreenivasan, Vinu, Rajath Javali, Mary Hall, Prasanna Balaprakash, Thomas R. W. Scogland, and Bronis R. de Supinski. 2019. “A Framework for Enabling OpenMP Autotuning.” Lecture Notes in Computer Science, 50–60. https://doi.org/10.1007/978-3-030-28596-8_4.

20192.3.2.11 SOLLVE

Doerfert, Johannes, Jose Manuel Monsalve Diaz, and Hal Finkel. 2019. “The TRegion Interface and Compiler Optimizations for OpenMP Target Regions.” Lecture Notes in Computer Science, 153–67. https://doi.org/10.1007/978-3-030-28596-8_11.

20192.3.2.11 SOLLVE

Kruse, Michael, and Hal Finkel. 2019. “Design and Use of Loop-Transformation Pragmas.” Lecture Notes in Computer Science, 125–39. https://doi.org/10.1007/978-3-030-28596-8_9.

20192.3.2.11 SOLLVE

Iwasaki, Shintaro, Abdelhalim Amer, Kenjiro Taura, Sangmin Seo, and Pavan Balaji. 2019. “BOLT: Optimizing OpenMP Parallel Regions with User-Level Threads.” 2019 28th International Conference on Parallel Architectures and Compilation Techniques (PACT), September. https://doi.org/10.1109/pact.2019.00011.

20192.3.2.11 SOLLVE

Li, Jiali, Bogdan Nicolae, Justin Wozniak, and George Bosilca. 2019. “Understanding Scalability and Fine-Grain Parallelism of Synchronous Data Parallel Training.” 2019 IEEE/ACM Workshop on Machine Learning in High Performance Computing Environments (MLHPC), November. https://doi.org/10.1109/mlhpc49564.2019.00006.

20192.3.4.14 VeloC-SZ

Tseng, Shu-Mei, Bogdan Nicolae, George Bosilca, Emmanuel Jeannot, Aparna Chandramowlishwaran, and Franck Cappello. 2019. “Towards Portable Online Prediction of Network Utilization Using MPI-Level Monitoring.” Euro-Par 2019: Parallel Processing, 47–60. https://doi.org/10.1007/978-3-030-29400-7_4.

20192.3.4.14 VeloC-SZ

Nicolae, Bogdan, Adam Moody, Elsa Gonsiorowski, Kathryn Mohror, and Franck Cappello. 2019. “VeloC: Towards High Performance Adaptive Asynchronous Checkpointing at Large Scale.” 2019 IEEE International Parallel and Distributed Processing Symposium (IPDPS), May. https://doi.org/10.1109/ipdps.2019.00099.

20192.3.4.14 VeloC-SZ

Dey, Tonmoy, Kento Sato, Bogdan Nicolae, Jian Guo, Jens Domke, Weikuan Yu, Franck Cappello, and Kathryn Mohror. 2020. “Optimizing Asynchronous Multi-Level Checkpoint/Restart Configurations with Machine Learning.” 2020 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW), May. https://doi.org/10.1109/ipdpsw50202.2020.00174.

20202.3.4.14 VeloC-SZ

Kang, Qiao, Sunwoo Lee, Kaiyuan Hou, Robert Ross, Ankit Agrawal, Alok Choudhary, and Wei-keng Liao. 2020. “Improving MPI Collective I/O for High Volume Non-Contiguous Requests With Intra-Node Aggregation.” IEEE Transactions on Parallel and Distributed Systems 31 (11): 2682–95. https://doi.org/10.1109/tpds.2020.3000458.

20202.3.4.10 DataLib

Jia, Zhihao, Oded Padon, James Thomas, Todd Warszawski, Matei Zaharia, and Alex Aiken. 2019. “TASO.” Proceedings of the 27th ACM Symposium on Operating Systems Principles, October. https://doi.org/10.1145/3341301.3359630.

20192.3.1.08 Legion

Childs, Hank, Janine Bennett, Christoph Garth, Bernd Hentschel, and Theresa-Marie Rhyne. 2019. “In Situ Visualization for Computational Science.” IEEE Computer Graphics and Applications 39 (6): 76–85. https://doi.org/10.1109/mcg.2019.2936674.

20192.3.4.16 ALPINE

Wozniak, Justin M., Matthieu Dorier, Robert Ross, Tong Shu, Tahsin Kurc, Li Tang, Norbert Podhorszki, and Matthew Wolf. 2019. “MPI Jobs Within MPI Jobs: A Practical Way of Enabling Task-Level Fault-Tolerance in HPC Workflows.” Future Generation Computer Systems 101 (December): 576–89. https://doi.org/10.1016/j.future.2019.05.020.

20192.2.6.03 CODAR

Byna, Suren, M. Scot Breitenfeld, Bin Dong, Quincey Koziol, Elena Pourmal, Dana Robinson, Jerome Soumagne, Houjun Tang, Venkatram Vishwanath, and Richard Warren. 2020. “ExaHDF5: Delivering Efficient Parallel I/O on Exascale Computing Systems.” Journal of Computer Science and Technology 35 (1): 145–60. https://doi.org/10.1007/s11390-020-9822-9.

20202.3.4.15 ExaIO

Ross, Robert B., George Amvrosiadis, Philip Carns, Charles D. Cranor, Matthieu Dorier, Kevin Harms, Greg Ganger, et al. 2020. “Mochi: Composing Data Services for High-Performance Computing Environments.” Journal of Computer Science and Technology 35 (1): 121–44. https://doi.org/10.1007/s11390-020-9802-0.

20202.3.4.10 DataLib

Jain, Rajeev, Xuan Luo, Gökhan Sever, Tianzhen Hong, and Charlie Catlett. 2018. “Representation and Evolution of Urban Weather Boundary Conditions in Downtown Chicago.” Journal of Building Performance Simulation 13 (2): 182–94. https://doi.org/10.1080/19401493.2018.1534275.

20182.2.4.01 Urban

Li, Ang, Shuaiwen Leon Song, Jieyang Chen, Jiajia Li, Xu Liu, Nathan R. Tallent, and Kevin J. Barker. 2020. “Evaluating Modern GPU Interconnect: PCIe, NVLink, NV-SLI, NVSwitch and GPUDirect.” IEEE Transactions on Parallel and Distributed Systems 31 (1): 94–110. https://doi.org/10.1109/tpds.2019.2928289.

20202.2.6.02 Application Assessment

Grannan, A, K Sood, B Norris, and A Dubey. 2020. “Understanding the Landscape of Scientific Software Used on High-Performance Computing Platforms.” The International Journal of High Performance Computing Applications 34 (4): 465–77. https://doi.org/10.1177/1094342019899451.

20202.2 Application Development

Harper, Sterling M., Paul K. Romano, Benoit Forget, and Kord S. Smith. 2020. “Threadsafe Dynamic Neighbor Lists for Monte Carlo Ray Tracing.” Nuclear Science and Engineering 194 (11): 1009–15. https://doi.org/10.1080/00295639.2020.1719765.

20202.2.2.03 ExaSMRDOE_SC_ASCR, DOE_SC_HEP, DOE_SC_FES

Yelick, Katherine, Aydın Buluç, Muaaz Awan, Ariful Azad, Benjamin Brock, Rob Egan, Saliya Ekanayake, et al. 2020. “The Parallelism Motifs of Genomic Data Analysis.” Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 378 (2166): 20190394. https://doi.org/10.1098/rsta.2019.0394.

20202.2.4.04 ExaBiomeDOE_SC_ASCR, DOE_SC_BER

Alexander, Francis, Ann Almgren, John Bell, Amitava Bhattacharjee, Jacqueline Chen, Phil Colella, David Daniel, et al. 2020. “Exascale Applications: Skin in the Game.” Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 378 (2166): 20190056. https://doi.org/10.1098/rsta.2019.0056.

20202.2 Application Development

Sabau, Adrian S., Lang Yuan, Narendran Raghavan, Matthew Bement, Srdjan Simunovic, John A. Turner, and Vipul K. Gupta. 2020. “Fluid Dynamics Effects on Microstructure Prediction in Single-Laser Tracks for Additive Manufacturing of IN625.” Metallurgical and Materials Transactions B 51 (3): 1263–81. https://doi.org/10.1007/s11663-020-01808-w.

20202.2.1.05 ExaAMDOE_SC_ASCR, DOE_SC_BES

Hourahine, B., B. Aradi, V. Blum, F. Bonafé, A. Buccheri, C. Camacho, C. Cevallos, et al. 2020. “DFTB+, a Software Package for Efficient Approximate Density Functional Theory Based Atomistic Simulations.” The Journal of Chemical Physics 152 (12): 124101. https://doi.org/10.1063/1.5143190.

20202.2.1.04 EXAALTDOE_SC_ASCR, DOE_SC_FES, DOE_SC_BES

Young, M. Todd, Jacob D. Hinkle, Ramakrishnan Kannan, and Arvind Ramanathan. 2020. “Distributed Bayesian Optimization of Deep Reinforcement Learning Algorithms.” Journal of Parallel and Distributed Computing 139 (May): 43–52. https://doi.org/10.1016/j.jpdc.2019.07.008.

20202.2.4.03 CANDLEDOE_SC_ASCR

Losada, Nuria, Patricia González, María J. Martín, George Bosilca, Aurélien Bouteiller, and Keita Teranishi. 2020. “Fault Tolerance of MPI Applications in Exascale Systems: The ULFM Solution.” Future Generation Computer Systems 106 (May): 467–81. https://doi.org/10.1016/j.future.2020.01.026.

20202.3.1.17 OMPI-X

Rio, Adrian del, Nicolas Sanchis-Gual, Vassilios Mewes, Ivan Agullo, José A. Font, and Jose Navarro-Salas. 2020. “Spontaneous Creation of Circularly Polarized Photons in Chiral Astrophysical Systems.” Physical Review Letters 124 (21). https://doi.org/10.1103/physrevlett.124.211301.

20202.2.3.01 ExaStarDOE_SC_ASCR, DOE_SC_NP

Iwasaki, Shintaro, Abdelhalim Amer, Kenjiro Taura, and Pavan Balaji. 2020. “Analyzing the Performance Trade-Off in Implementing User-Level Threads.” IEEE Transactions on Parallel and Distributed Systems 31 (8): 1859–77. https://doi.org/10.1109/tpds.2020.2976057.

20202.3.2.11 SOLLVE

Kumar, Shikhar, Benoit Forget, and Kord Smith. 2020. “Stationarity Diagnostics Using Functional Expansion Tallies.” Annals of Nuclear Energy 143 (August): 107388. https://doi.org/10.1016/j.anucene.2020.107388.

20202.2.2.03 ExaSMRDOE_SC_ASCR, DOE_SC_HEP, DOE_SC_FES

Zhang, Yongzhe, Ariful Azad, and Aydın Buluç. 2020. “Parallel Algorithms for Finding Connected Components Using Linear Algebra.” Journal of Parallel and Distributed Computing 144 (October): 14–27. https://doi.org/10.1016/j.jpdc.2020.04.009.

20202.2.6.07 ExaGraph

Anzt, Hartwig, Erik Boman, Rob Falgout, Pieter Ghysels, Michael Heroux, Xiaoye Li, Lois Curfman McInnes, et al. 2020. “Preparing Sparse Solvers for Exascale Computing.” Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 378 (2166): 20190053. https://doi.org/10.1098/rsta.2019.0053.

20202.3.3 Mathematical Libraries

Dobrian, Florin, Mahantesh Halappanavar, Alex Pothen, and Ahmed Al-Herz. 2019. “A 2/3-Approximation Algorithm for Vertex Weighted Matching in Bipartite Graphs.” SIAM Journal on Scientific Computing 41 (1): A566–A591. https://doi.org/10.1137/17m1140029.

20192.2.6.07 ExaGraph

Pothen, Alex, S. M. Ferdous, and Fredrik Manne. 2019. “Approximation Algorithms in Combinatorial Scientific Computing.” Acta Numerica 28 (May): 541–633. https://doi.org/10.1017/s0962492919000035.

20192.2.6.07 ExaGraph

Acer, Seher, Erik G. Boman, and Sivasankaran Rajamanickam. 2020. “SPHYNX: Spectral Partitioning for HYbrid aNd aXelerator-Enabled Systems.” 2020 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW), May. https://doi.org/10.1109/ipdpsw50202.2020.00082.

20202.2.6.07 ExaGraph

Mittal, Ketan, and Paul Fischer. 2018. “Mesh Smoothing for the Spectral Element Method.” Journal of Scientific Computing 78 (2): 1152–73. https://doi.org/10.1007/s10915-018-0812-9.

20182.2.6.06 CEED

Mittal, Ketan, Som Dutta, and Paul Fischer. 2019. “Nonconforming Schwarz-Spectral Element Methods for Incompressible Flow.” Computers & Fluids 191 (September): 104237. https://doi.org/10.1016/j.compfluid.2019.104237.

20192.2.6.06 CEED

Lu, Li, Murtazo Nazarov, and Paul Fischer. 2019. “Nonlinear Artificial Viscosity for Spectral Element Methods.” Comptes Rendus Mathematique 357 (7): 646–54. https://doi.org/10.1016/j.crma.2019.07.006.

20192.2.6.06 CEED

Otero, Evelyn, Jing Gong, Misun Min, Paul Fischer, Philipp Schlatter, and Erwin Laure. 2019. “OpenACC Acceleration for the PN–PN-2 Algorithm in Nek5000.” Journal of Parallel and Distributed Computing 132 (October): 69–78. https://doi.org/10.1016/j.jpdc.2019.05.010.

20192.2.6.06 CEED

Dobrev, Veselin, Patrick Knupp, Tzanio Kolev, and Vladimir Tomov. 2019. “Towards Simulation-Driven Optimization of High-Order Meshes by the Target-Matrix Optimization Paradigm.” 27th International Meshing Roundtable, 285–302. https://doi.org/10.1007/978-3-030-13992-6_16.

20192.2.6.06 CEED

Abdelfattah, Ahmad, Stanimire Tomov, and Jack Dongarra. 2019. “Fast Batched Matrix Multiplication for Small Sizes Using Half-Precision Arithmetic on GPUs.” 2019 IEEE International Parallel and Distributed Processing Symposium (IPDPS), May. https://doi.org/10.1109/ipdps.2019.00022.

20192.2.6.06 CEED

Bello-Maldonado, Pedro D., and Paul F. Fischer. 2019. “Scalable Low-Order Finite Element Preconditioners for High-Order Spectral Element Poisson Solvers.” SIAM Journal on Scientific Computing 41 (5): S2–S18. https://doi.org/10.1137/18m1194997.

20192.2.6.06 CEED

Merzari, Elia, Paul Fischer, Misun Min, Stefan Kerkemeier, Aleksandr Obabko, Dillon Shaver, Haomin Yuan, et al. 2020. “Toward Exascale: Overview of Large Eddy Simulations and Direct Numerical Simulations of Nuclear Reactor Flows with the Spectral Element Method in Nek5000.” Nuclear Technology 206 (9): 1308–24. https://doi.org/10.1080/00295450.2020.1748557.

20202.2.6.06 CEED

Hajduk, Hennes, Dmitri Kuzmin, Tzanio Kolev, Vladimir Tomov, Ignacio Tomas, and John N. Shadid. 2020. “Matrix-Free Subcell Residual Distribution for Bernstein Finite Elements: Monolithic Limiting.” Computers & Fluids 200 (March): 104451. https://doi.org/10.1016/j.compfluid.2020.104451.

20202.2.6.06 CEED

Dobrev, Veselin, Patrick Knupp, Tzanio Kolev, Ketan Mittal, Robert Rieben, and Vladimir Tomov. 2020. “Simulation-Driven Optimization of High-Order Meshes in ALE Hydrodynamics.” Computers & Fluids 208 (August): 104602. https://doi.org/10.1016/j.compfluid.2020.104602.

20202.2.6.06 CEED

Xie, Cong, Wonyong Jeong, Gyorgy Matyasfalvi, Hubertus Van Dam, Klaus Mueller, Shinjae Yoo, and Wei Xu. 2019. “Exploratory Visual Analysis of Anomalous Runtime Behavior in Streaming High Performance Computing Applications.” Computational Science – ICCS 2019, 153–67. https://doi.org/10.1007/978-3-030-22734-0_12.

20192.2.6.03 CODAR

Aaziz, Omar, Courtenay Vaughan, Jonathan Cook, Jeanine Cook, Jeffery Kuehn, and David Richards. 2019. “Fine-Grained Analysis of Communication Similarity Between Real and Proxy Applications.” 2019 IEEE/ACM Performance Modeling, Benchmarking and Simulation of High Performance Computer Systems (PMBS), November. https://doi.org/10.1109/pmbs49563.2019.00016.

20192.2.6.01 Proxy Apps

Ellis, Marquita, Giulia Guidi, Aydın Buluç, Leonid Oliker, and Katherine Yelick. 2019. “diBELLA.” Proceedings of the 48th International Conference on Parallel Processing, August. https://doi.org/10.1145/3337821.3337919.

20192.2.4.04 ExaBiomeDOE_SC_ASCR, DOE_SC_BER

Zhang, Yongzhe, Ariful Azad, and Zhenjiang Hu. 2020. “FastSV: A Distributed-Memory Connected Component Algorithm with Fast Convergence.” Proceedings of the 2020 SIAM Conference on Parallel Processing for Scientific Computing, January, 46–57. https://doi.org/10.1137/1.9781611976137.5.

20202.2.4.04 ExaBiomeDOE_SC_ASCR, DOE_SC_BER

Yoon, Hong-Jun, John Gounley, Shang Gao, Mohammed Alawad, Arvind Ramanathan, and Georgia Tourassi. 2019. “Model-Based Hyperparameter Optimization of Convolutional Neural Networks for Information Extraction from Cancer Pathology Reports on HPC.” 2019 IEEE EMBS International Conference on Biomedical & Health Informatics (BHI), May. https://doi.org/10.1109/bhi.2019.8834674.

20192.2.4.03 CANDLEDOE_SC_ASCR

Sigler, Devon, Jonathan Maack, Ignas Satkauskas, Matthew Reynolds, and Wesley Jones. 2020. “Scalable Transmission Expansion Under Uncertainty Using Three-Stage Stochastic Optimization.” 2020 IEEE Power & Energy Society Innovative Smart Grid Technologies Conference (ISGT), February. https://doi.org/10.1109/isgt45199.2020.9087776.

20202.2.4.02 ExaSGDDOE_SC_ASCR

Rodgers, Arthur J., Arben Pitarka, and David B. McCallen. 2019. “The Effect of Fault Geometry and Minimum Shear Wavespeed on 3D Ground-Motion Simulations for an Mw 6.5 Hayward Fault Scenario Earthquake, San Francisco Bay Area, Northern California.” Bulletin of the Seismological Society of America 109 (4): 1265–81. https://doi.org/10.1785/0120180290.

20192.2.3.03 EQSIMDOE_SC_ASCR

Thévenet, Maxence, Daniel E. Mittelberger, Kei Nakamura, Rémi Lehe, Carl B. Schroeder, Jean-Luc Vay, Eric Esarey, and Wim P. Leemans. 2019. “Pulse Front Tilt Steering in Laser Plasma Accelerators.” Physical Review Accelerators and Beams 22 (7). https://doi.org/10.1103/physrevaccelbeams.22.071301.

20192.2.2.06 WarpXDOE_SC_ASCR, DOE_SC_HEP

Sturdevant, Benjamin J., Scott E. Parker, C. S. Chang, and Robert Hager. 2020. “Verification of an Improved Equation-Free Projective Integration Method for Neoclassical Plasma-Profile Evolution in Tokamak Geometry.” Physics of Plasmas 27 (3): 032505. https://doi.org/10.1063/1.5141337.

20202.2.2.05 WDMAppDOE_SC_ASCR, DOE_SC_FES

Kerby, L. 2019. “Volumetric Spherical Polynomials.” AIP Advances 9 (6): 065107. https://doi.org/10.1063/1.5086695.

20192.2.2.03 ExaSMRDOE_SC_ASCR, DOE_SC_HEP, DOE_SC_FES

Homerding, Brian, and John Tramm. 2020. “Evaluating the Performance of the hipSYCL Toolchain for HPC Kernels on NVIDIA V100 GPUs.” Proceedings of the International Workshop on OpenCL, April. https://doi.org/10.1145/3388333.3388660.

20202.2.2.03 ExaSMRDOE_SC_ASCR, DOE_SC_HEP, DOE_SC_FES

Ge, Wenjun, Ramanan Sankaran, and Jacqueline H. Chen. 2020. “Development of a CPU/GPU Portable Software Library for Lagrangian–Eulerian Simulations of Liquid Sprays.” International Journal of Multiphase Flow 128 (July): 103293. https://doi.org/10.1016/j.ijmultiphaseflow.2020.103293.

20202.2.2.02 Combustion-PeleDOE_SC_ASCR, DOE_SC_BES

Kent, P. R. C., Abdulgani Annaberdiyev, Anouar Benali, M. Chandler Bennett, Edgar Josué Landinez Borda, Peter Doak, Hongxia Hao, et al. 2020. “QMCPACK: Advances in the Development, Efficiency, and Application of Auxiliary Field and Real-Space Variational and Diffusion Quantum Monte Carlo.” The Journal of Chemical Physics 152 (17): 174105. https://doi.org/10.1063/5.0004860.

20202.2.1.06 QMCPACKDOE_SC_ASCR, DOE_SC_BES

Cusentino, M. A., M. A. Wood, and A. P. Thompson. 2020. “Explicit Multielement Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems.” The Journal of Physical Chemistry A 124 (26): 5456–64. https://doi.org/10.1021/acs.jpca.0c02450.

20202.2.1.04 EXAALTDOE_SC_ASCR, DOE_SC_FES, DOE_SC_BES

Richard, Ryan M., Colleen Bertoni, Jeffery S. Boschen, Kristopher Keipert, Benjamin Pritchard, Edward F. Valeev, Robert J. Harrison, Wibe A. de Jong, and Theresa L. Windus. 2019. “Developing a Computational Chemistry Framework for the Exascale Era.” Computing in Science & Engineering 21 (2): 48–58. https://doi.org/10.1109/mcse.2018.2884921.

20192.2.1.02 NWChemExDOE_SC_ASCR, DOE_SC_BES, DOE_SC_BER

Bylaska, Eric J, Kevin Waters, Eric D Hermes, Judit Zádor, and Kevin M Rosso. 2020. “A Filon-Like Integration Strategy for Calculating Exact Exchange in Periodic Boundary Conditions: a Plane-Wave DFT Implementation.” Materials Theory 4 (1). https://doi.org/10.1186/s41313-020-00019-9.

20202.2.1.02 NWChemExDOE_SC_ASCR, DOE_SC_BES, DOE_SC_BER

Joo, Balint, Thorsten Kurth, M. A. Clark, Jeongnim Kim, Christian Robert Trott, Dan Ibanez, Daniel Sunderland, and Jack Deslippe. 2019. “Performance Portability of a Wilson Dslash Stencil Operator Mini-App Using Kokkos and SYCL.” 2019 IEEE/ACM International Workshop on Performance, Portability and Productivity in HPC (P3HPC), November. https://doi.org/10.1109/p3hpc49587.2019.00007.

20192.2.1.01 LatticeQCDDOE_SC_ASCR, DOE_SC_NP, DOE_SC_HEP

Binyahib, Roba, David Pugmire, and Hank Childs. 2019. “In Situ Particle Advection via Parallelizing over Particles.” Proceedings of the Workshop on In Situ Infrastructures for Enabling Extreme-Scale Analysis and Visualization, November. https://doi.org/10.1145/3364228.3364235.

20192.3.4.16 ALPINE

Ibrahim, Seif, Thomas Stitt, Matthew Larsen, and Cyrus Harrison. 2019. “Interactive in Situ Visualization and Analysis Using Ascent and Jupyter.” Proceedings of the Workshop on In Situ Infrastructures for Enabling Extreme-Scale Analysis and Visualization, November. https://doi.org/10.1145/3364228.3364232.

20192.3.4.16 ALPINE

Carr, Hamish A., Gunther H. Weber, Christopher M. Sewell, Oliver Rubel, Patricia Fasel, and James P. Ahrens. 2021. “Scalable Contour Tree Computation by Data Parallel Peak Pruning.” IEEE Transactions on Visualization and Computer Graphics 27 (4): 2437–54. https://doi.org/10.1109/tvcg.2019.2948616.

20192.3.4.16 ALPINE

Noordsij, Lennart, Steven van der Vlugt, Mohamed A. Bamakhrama, Zaid Al-Ars, and Peter Lindstrom. 2020. “Parallelization of Variable Rate Decompression through Metadata.” 2020 28th Euromicro International Conference on Parallel, Distributed and Network-Based Processing (PDP), March. https://doi.org/10.1109/pdp50117.2020.00045.

20202.3.4.16 ALPINE

Loe, Jennifer A., Heidi K. Thornquist, and Erik G. Boman. 2020. “Polynomial Preconditioned GMRES in Trilinos: Practical Considerations for High-Performance Computing.” Proceedings of the 2020 SIAM Conference on Parallel Processing for Scientific Computing, January, 35–45. https://doi.org/10.1137/1.9781611976137.4.

20202.3.3.13 CLOVER

Ding, Nan, Samuel Williams, Yang Liu, and Xiaoye S. Li. 2020. “Leveraging One-Sided Communication for Sparse Triangular Solvers.” Proceedings of the 2020 SIAM Conference on Parallel Processing for Scientific Computing, January, 93–105. https://doi.org/10.1137/1.9781611976137.9.

20202.3.3.07 STRUMPACK/SuperLU

Liu, Yang, Wissam Sid-Lakhdar, Elizaveta Rebrova, Pieter Ghysels, and Xiaoye Sherry Li. 2020. “A Parallel Hierarchical Blocked Adaptive Cross Approximation Algorithm.” The International Journal of High Performance Computing Applications 34 (4): 394–408. https://doi.org/10.1177/1094342020918305.

20202.3.3.07 STRUMPACK/SuperLU

Dener, Alp, and Todd Munson. 2019. “Accelerating Limited-Memory Quasi-Newton Convergence for Large-Scale Optimization.” Computational Science – ICCS 2019, 495–507. https://doi.org/10.1007/978-3-030-22744-9_39.

20192.3.3.06 PETSc/TAO

Luszczek, Piotr, Ichitaro Yamazaki, and Jack Dongarra. 2019. “Increasing Accuracy of Iterative Refinement in Limited Floating-Point Arithmetic on Half-Precision Accelerators.” 2019 IEEE High Performance Extreme Computing Conference (HPEC), September. https://doi.org/10.1109/hpec.2019.8916392.

20192.3.3.01 xSDK

Shende, Sameer, Nicholas Chaimov, Allen Malony, and Neena Imam. 2019. “Multi-Level Performance Instrumentation for Kokkos Applications Using TAU.” 2019 IEEE/ACM International Workshop on Programming and Performance Visualization Tools (ProTools), November. https://doi.org/10.1109/protools49597.2019.00012.

20192.3.2.10 PROTEAS-TUNE

Wei, Lai, and John Mellor-Crummey. 2020. “Using Sample-Based Time Series Data for Automated Diagnosis of Scalability Losses in Parallel Programs.” Proceedings of the 25th ACM SIGPLAN Symposium on Principles and Practice of Parallel Programming, February. https://doi.org/10.1145/3332466.3374538.

20202.3.2.08 HPCToolkit

Danalis, Anthony, Heike Jagode, Thomas Herault, Piotr Luszczek, and Jack Dongarra. 2019. “Software-Defined Events through PAPI.” 2019 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW), May. https://doi.org/10.1109/ipdpsw.2019.00069.

20192.3.2.06 EXA-PAPI

Perarnau, Swann, Brian C. Van Essen, Roberto Gioiosa, Kamil Iskra, Maya B. Gokhale, Kazutomo Yoshii, and Pete Beckman. 2019. “Argo.” High-Performance Computing Series, 199–220. https://doi.org/10.1007/978-981-13-6624-6_12.

20192.3.1.19 Argo

Bachan, John, Scott B. Baden, Steven Hofmeyr, Mathias Jacquelin, Amir Kamil, Dan Bonachea, Paul H. Hargrove, and Hadia Ahmed. 2019. “UPC++: A High-Performance Communication Framework for Asynchronous Computation.” 2019 IEEE International Parallel and Distributed Processing Symposium (IPDPS), May. https://doi.org/10.1109/ipdps.2019.00104.

20192.3.1.14 UPC++ & GASNet

Pei, Yu, George Bosilca, Ichitaro Yamazaki, Akihiro Ida, and Jack Dongarra. 2019. “Evaluation of Programming Models to Address Load Imbalance on Distributed Multi-Core CPUs: A Case Study with Block Low-Rank Factorization.” 2019 IEEE/ACM Parallel Applications Workshop, Alternatives To MPI (PAW-ATM), November. https://doi.org/10.1109/paw-atm49560.2019.00008.

20192.3.1.09 ParSEC

Cao, Qinglei , Yu Pei, Thomas Herault, Kadir Akbudak, Aleksandr Mikhalev, George Bosilca, Hatem Ltaief, David Keyes, and Jack Dongarra. 2019. “Performance Analysis of Tile Low-Rank Cholesky Factorization Using PaRSEC Instrumentation Tools.” 2019 IEEE/ACM International Workshop on Programming and Performance Visualization Tools (ProTools), November. https://doi.org/10.1109/protools49597.2019.00009.

20192.3.1.09 ParSEC

Lee, Wonchan, Manolis Papadakis, Elliott Slaughter, and Alex Aiken. 2019. “A Constraint-Based Approach to Automatic Data Partitioning for Distributed Memory Execution.” Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, November. https://doi.org/10.1145/3295500.3356199.

20192.3.1.08 Legion

Slaughter, Elliott, and Alex Aiken. 2019. “Pygion: Flexible, Scalable Task-Based Parallelism with Python.” 2019 IEEE/ACM Parallel Applications Workshop, Alternatives To MPI (PAW-ATM), November. https://doi.org/10.1109/paw-atm49560.2019.00011.

20192.3.1.08 Legion

Bauer, Michael, and Michael Garland. 2019. “Legate NumPy.” Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, November. https://doi.org/10.1145/3295500.3356175.

20192.3.1.08 Legion

Fischer, Paul, Misun Min, Thilina Rathnayake, Som Dutta, Tzanio Kolev, Veselin Dobrev, Jean-Sylvain Camier, et al. 2020. “Scalability of High-Performance PDE Solvers.” The International Journal of High Performance Computing Applications 34 (5): 562–86. https://doi.org/10.1177/1094342020915762.

20202.2.6.06 CEED

Tsai, Karen C., Roxana Bujack, Berk Geveci, Utkarsh Ayachit, and James Ahrens. 2020. “Approaches for In Situ Computation of Moments in a Data-Parallel Environment.” Eurographics Symposium on Parallel Graphics and Visualization. https://doi.org/10.2312/PGV.20201075.

20202.2.2.06 WarpXDOE_SC_ASCR, DOE_SC_HEP

Yamazaki, Ichitaro, Stephen Thomas, Mark Hoemmen, Erik G. Boman, Katarzyna Świrydowicz, and James J. Elliott. 2020. “Low-Synchronization Orthogonalization Schemes for s-Step and Pipelined Krylov Solvers in Trilinos.” Proceedings of the 2020 SIAM Conference on Parallel Processing for Scientific Computing, January, 118–28. https://doi.org/10.1137/1.9781611976137.11.

20202.3.3.13 CLOVER

Sauter, Nicholas K., Jan Kern, Junko Yano, and James M. Holton. 2020. “Towards the Spatial Resolution of Metalloprotein Charge States by Detailed Modeling of XFEL Crystallographic Diffraction.” Acta Crystallographica Section D Structural Biology 76 (2): 176–92. https://doi.org/10.1107/s2059798320000418.

20202.2.4.05 ExaFELDOE_SC_ASCR, DOE_SC_BES

Balaprakash, Prasanna, Romain Egele, Misha Salim, Stefan Wild, Venkatram Vishwanath, Fangfang Xia, Tom Brettin, and Rick Stevens. 2019. “Scalable Reinforcement-Learning-Based Neural Architecture Search for Cancer Deep Learning Research.” Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, November. https://doi.org/10.1145/3295500.3356202.

20192.2.4.03 CANDLEDOE_SC_ASCR

Yoon, Hong-Jun, John Gounley, M. Todd Young, and Georgia Tourassi. 2019. “Information Extraction from Cancer Pathology Reports with Graph Convolution Networks for Natural Language Texts.” 2019 IEEE International Conference on Big Data (Big Data), December. https://doi.org/10.1109/bigdata47090.2019.9006270.

20192.2.4.03 CANDLEDOE_SC_ASCR

Li, Jiali, Bogdan Nicolae, Justin Wozniak, and George Bosilca. 2019. “Understanding Scalability and Fine-Grain Parallelism of Synchronous Data Parallel Training.” 2019 IEEE/ACM Workshop on Machine Learning in High Performance Computing Environments (MLHPC), November. https://doi.org/10.1109/mlhpc49564.2019.00006.

20192.2.4.03 CANDLEDOE_SC_ASCR

Chavez, Gustavo, Yang Liu, Pieter Ghysels, Xiaoye Sherry Li, and Elizaveta Rebrova. 2020. “Scalable and Memory-Efficient Kernel Ridge Regression.” 2020 IEEE International Parallel and Distributed Processing Symposium (IPDPS), May. https://doi.org/10.1109/ipdps47924.2020.00102.

20202.3.3.07 STRUMPACK/SuperLU

Zou, Xiangyu, Tao Lu, Wen Xia, Xuan Wang, Weizhe Zhang, Haijun Zhang, Sheng Di, Dingwen Tao, and Franck Cappello. 2020. “Performance Optimization for Relative-Error-Bounded Lossy Compression on Scientific Data.” IEEE Transactions on Parallel and Distributed Systems 31 (7): 1665–80. https://doi.org/10.1109/tpds.2020.2972548.

20202.3.4.14 VeloC-SZ

Zhao, Kai, Sheng Di, Xin Liang, Sihuan Li, Dingwen Tao, Zizhong Chen, and Franck Cappello. 2020. “Significantly Improving Lossy Compression for HPC Datasets with Second-Order Prediction and Parameter Optimization.” Proceedings of the 29th International Symposium on High-Performance Parallel and Distributed Computing, June. https://doi.org/10.1145/3369583.3392688.

20202.3.4.14 VeloC-SZ

Kwack, JaeHyuk, Colleen Bertoni, Buu Pham, and Jeff Larkin. 2020. “Performance of the RI-MP2 Fortran Kernel of GAMESS on GPUs via Directive-Based Offloading with Math Libraries.” Lecture Notes in Computer Science, 91–113. https://doi.org/10.1007/978-3-030-49943-3_5.

20202.2.1.03 GAMESSDOE_SC_ASCR, DOE_SC_BES

Rolchigo, Matthew, Benjamin Stump, James Belak, and Alex Plotkowski. 2020. “Sparse Thermal Data for Cellular Automata Modeling of Grain Structure in Additive Manufacturing.” Modelling and Simulation in Materials Science and Engineering 28 (6): 065003. https://doi.org/10.1088/1361-651x/ab9734.

20202.2.1.05 ExaAMDOE_SC_ASCR, DOE_SC_BES

Poole, David, Jorge L. Galvez Vallejo, and Mark S. Gordon. 2020. “A New Kid on the Block: Application of Julia to Hartree–Fock Calculations.” Journal of Chemical Theory and Computation 16 (8): 5006–13. https://doi.org/10.1021/acs.jctc.0c00337.

20202.2.1.03 GAMESSDOE_SC_ASCR, DOE_SC_BES

Fang, Yuanwei, Chen Zou, Aaron J. Elmore, and Andrew A. Chien. 2017. “UDP.” Proceedings of the 50th Annual IEEE/ACM International Symposium on Microarchitecture, October. https://doi.org/10.1145/3123939.3123983.

20172.4.2 Hardware Evaluation

Jin, Sian, Sheng Di, Xin Liang, Jiannan Tian, Dingwen Tao, and Franck Cappello. 2019. “DeepSZ.” Proceedings of the 28th International Symposium on High-Performance Parallel and Distributed Computing, June. https://doi.org/10.1145/3307681.3326608.

20192.3.4.14 VeloC-SZ

Krolewski, Alex, Khee-Gan Lee, Zarija Lukić, and Martin White. 2017. “Measuring Alignments Between Galaxies and the Cosmic Web at z ∼ 2–3 Using IGM Tomography.” The Astrophysical Journal 837 (1): 31. https://doi.org/10.3847/1538-4357/837/1/31.

20172.2.3.02 ExaSkyDOE_SC_ASCR, DOE_SC_HEP

Tao, Dingwen, Sheng Di, Xin Liang, Zizhong Chen, and Franck Cappello. 2018. “Improving Performance of Iterative Methods by Lossy Checkponting.” Proceedings of the 27th International Symposium on High-Performance Parallel and Distributed Computing, June. https://doi.org/10.1145/3208040.3208050.

20182.3.4.14 VeloC-SZ

Biswas, Ayan, Soumya Dutta, Jesus Pulido, and James Ahrens. 2018. “In Situ Data-Driven Adaptive Sampling for Large-Scale Simulation Data Summarization.” Proceedings of the Workshop on In Situ Infrastructures for Enabling Extreme-Scale Analysis and Visualization, November. https://doi.org/10.1145/3281464.3281467.

20182.3.4.16 ALPINE

Tao, Dingwen, Sheng Di, Hanqi Guo, Zizhong Chen, and Franck Cappello. 2017. “Z-Checker: A Framework for Assessing Lossy Compression of Scientific Data.” The International Journal of High Performance Computing Applications 33 (2): 285–303. https://doi.org/10.1177/1094342017737147.

20172.3.4.14 VeloC-SZ

Xie, Cong, Wen Zhong, Wei Xu, and Klaus Mueller. 2019. “Visual Analytics of Heterogeneous Data Using Hypergraph Learning.” ACM Transactions on Intelligent Systems and Technology 10 (1): 1–26. https://doi.org/10.1145/3200765.

20192.2.6.03 CODAR

Cappello, Franck, Sheng Di, Sihuan Li, Xin Liang, Ali Murat Gok, Dingwen Tao, Chun Hong Yoon, Xin-Chuan Wu, Yuri Alexeev, and Frederic T Chong. 2019. “Use Cases of Lossy Compression for Floating-Point Data in Scientific Data Sets.” The International Journal of High Performance Computing Applications 33 (6): 1201–20. https://doi.org/10.1177/1094342019853336.

20192.3.4.14 VeloC-SZ

Hannah, W. M., C. R. Jones, B. R. Hillman, M. R. Norman, D. C. Bader, M. A. Taylor, L. R. Leung, et al. 2020. “Initial Results From the Super‐Parameterized E3SM.” Journal of Advances in Modeling Earth Systems 12 (1). https://doi.org/10.1029/2019ms001863.

20202.2.3.05 E3SM-MMFDOE_SC_ASCR, DOE_SC_BER

Wu, Xingfu, Valerie Taylor, Justin M. Wozniak, Rick Stevens, Thomas Brettin, and Fangfang Xia. 2019. “Performance, Energy, and Scalability Analysis and Improvement of Parallel Cancer Deep Learning CANDLE Benchmarks.” Proceedings of the 48th International Conference on Parallel Processing, August. https://doi.org/10.1145/3337821.3337905.

20192.2.4.03 CANDLEDOE_SC_ASCR

Rodgers, Arthur J., Arben Pitarka, N. Anders Petersson, Björn Sjögreen, and David B. McCallen. 2018. “Broadband (0–4 Hz) Ground Motions for a Magnitude 7.0 Hayward Fault Earthquake With Three‐Dimensional Structure and Topography.” Geophysical Research Letters 45 (2): 739–47. https://doi.org/10.1002/2017gl076505.

20182.2.3.03 EQSIMDOE_SC_ASCR

Park, J., S. S. Bulanov, J. Bin, Q. Ji, S. Steinke, J.-L. Vay, C. G. R. Geddes, et al. 2019. “Ion Acceleration in Laser Generated Megatesla Magnetic Vortex.” Physics of Plasmas 26 (10): 103108. https://doi.org/10.1063/1.5094045.

20192.2.2.06 WarpXDOE_SC_ASCR, DOE_SC_HEP

Plimpton, S. J., S. G. Moore, A. Borner, A. K. Stagg, T. P. Koehler, J. R. Torczynski, and M. A. Gallis. 2019. “Direct Simulation Monte Carlo on Petaflop Supercomputers and Beyond.” Physics of Fluids 31 (8): 086101. https://doi.org/10.1063/1.5108534.

20192.2.5 National Security Applications

Ye, Jianchao, Saad A. Khairallah, Alexander M. Rubenchik, Michael F. Crumb, Gabe Guss, Jim Belak, and Manyalibo J. Matthews. 2019. “Energy Coupling Mechanisms and Scaling Behavior Associated with Laser Powder Bed Fusion Additive Manufacturing.” Advanced Engineering Materials 21 (7): 1900185. https://doi.org/10.1002/adem.201900185.

20192.2.1.05 ExaAMDOE_SC_ASCR, DOE_SC_BES

Tao, Dingwen, Sheng Di, Zizhong Chen, and Franck Cappello. 2017. “Significantly Improving Lossy Compression for Scientific Data Sets Based on Multidimensional Prediction and Error-Controlled Quantization.” 2017 IEEE International Parallel and Distributed Processing Symposium (IPDPS), May. https://doi.org/10.1109/ipdps.2017.115.

20172.3.4.14 VeloC-SZ

Diaz, Jose Monsalve, Kyle Friedline, Swaroop Pophale, Oscar Hernandez, David E. Bernholdt, and Sunita Chandrasekaran. 2019. “Analysis of OpenMP 4.5 Offloading in Implementations: Correctness and Overhead.” Parallel Computing 89 (November): 102546. https://doi.org/10.1016/j.parco.2019.102546.

20192.3.2.11 SOLLVE

Jocher, Agnes, Nick M. Vandewiele, Kehang Han, Mengjie Liu, Connie W. Gao, Ryan J. Gillis, and William H. Green. 2019. “Scalability Strategies for Automated Reaction Mechanism Generation.” Computers & Chemical Engineering 131 (December): 106578. https://doi.org/10.1016/j.compchemeng.2019.106578.

20192.2.2.02 Combustion-PeleDOE_SC_ASCR, DOE_SC_BES

Hamilton, Steven P., Stuart R. Slattery, and Thomas M. Evans. 2018. “Multigroup Monte Carlo on GPUs: Comparison of History- and Event-Based Algorithms.” Annals of Nuclear Energy 113 (March): 506–18. https://doi.org/10.1016/j.anucene.2017.11.032.

20182.2.2.03 ExaSMRDOE_SC_ASCR, DOE_SC_HEP, DOE_SC_FES

Keçeli, Murat, Sarah N. Elliott, Yi-Pei Li, Matthew S. Johnson, Carlo Cavallotti, Yuri Georgievskii, William H. Green, et al. 2019. “Automated Computational Thermochemistry for Butane Oxidation: A Prelude to Predictive Automated Combustion Kinetics.” Proceedings of the Combustion Institute 37 (1): 363–71. https://doi.org/10.1016/j.proci.2018.07.113.

20192.2.2.02 Combustion-PeleDOE_SC_ASCR, DOE_SC_BES

Shapoval, Olga, Jean-Luc Vay, and Henri Vincenti. 2019. “Two-Step Perfectly Matched Layer for Arbitrary-Order Pseudo-Spectral Analytical Time-Domain Methods.” Computer Physics Communications 235 (February): 102–10. https://doi.org/10.1016/j.cpc.2018.09.015.

20192.2.2.06 WarpXDOE_SC_ASCR, DOE_SC_HEP

Rodgers, Arthur J., N. Anders Petersson, Arben Pitarka, David B. McCallen, Bjorn Sjogreen, and Norman Abrahamson. 2019. “Broadband (0–5 Hz) Fully Deterministic 3D Ground‐Motion Simulations of a Magnitude 7.0 Hayward Fault Earthquake: Comparison with Empirical Ground‐Motion Models and 3D Path and Site Effects from Source Normalized Intensities.” Seismological Research Letters 90 (3): 1268–84. https://doi.org/10.1785/0220180261.

20192.2.3.03 EQSIMDOE_SC_ASCR

Liang, Xin, Sheng Di, Dingwen Tao, Zizhong Chen, and Franck Cappello. 2018. “An Efficient Transformation Scheme for Lossy Data Compression with Point-Wise Relative Error Bound.” 2018 IEEE International Conference on Cluster Computing (CLUSTER), September. https://doi.org/10.1109/cluster.2018.00036.

20182.3.4.14 VeloC-SZ

Gok, Ali Murat, Sheng Di, Yuri Alexeev, Dingwen Tao, Vladimir Mironov, Xin Liang, and Franck Cappello. 2018. “PaSTRI: Error-Bounded Lossy Compression for Two-Electron Integrals in Quantum Chemistry.” 2018 IEEE International Conference on Cluster Computing (CLUSTER), September. https://doi.org/10.1109/cluster.2018.00013.

20182.3.4.14 VeloC-SZ

Fang, Yuanwei, Chen Zou, and Andrew A. Chien. 2019. “Accelerating Raw Data Analysis with the ACCORDA Software and Hardware Architecture.” Proceedings of the VLDB Endowment 12 (11): 1568–82. https://doi.org/10.14778/3342263.3342634.

20192.4.2 Hardware Evaluation

Di, Sheng, Dingwen Tao, Xin Liang, and Franck Cappello. 2019. “Efficient Lossy Compression for Scientific Data Based on Pointwise Relative Error Bound.” IEEE Transactions on Parallel and Distributed Systems 30 (2): 331–45. https://doi.org/10.1109/tpds.2018.2859932.

20192.3.4.14 VeloC-SZ

Di, Sheng, and Franck Cappello. 2018. “Optimization of Error-Bounded Lossy Compression for Hard-to-Compress HPC Data.” IEEE Transactions on Parallel and Distributed Systems 29 (1): 129–43. https://doi.org/10.1109/tpds.2017.2749300.

20182.3.4.14 VeloC-SZ

Ghosh, Sayan, Mahantesh Halappanavar, Antonino Tumeo, Ananth Kalyanaraman, and Assefaw H. Gebremedhin. 2018. “MiniVite: A Graph Analytics Benchmarking Tool for Massively Parallel Systems.” 2018 IEEE/ACM Performance Modeling, Benchmarking and Simulation of High Performance Computer Systems (PMBS), November. https://doi.org/10.1109/pmbs.2018.8641631.

20182.2.6.07 ExaGraph

Tao, Dingwen, Sheng Di, Xin Liang, Zizhong Chen, and Franck Cappello. 2018. “Fixed-PSNR Lossy Compression for Scientific Data.” 2018 IEEE International Conference on Cluster Computing (CLUSTER), September. https://doi.org/10.1109/cluster.2018.00048.

20182.3.4.14 VeloC-SZ

Ghosh, Sayan, Mahantesh Halappanavar, Antonino Tumeo, Ananth Kalyanaraman, Hao Lu, Daniel Chavarria-Miranda, Arif Khan, and Assefaw Gebremedhin. 2018. “Distributed Louvain Algorithm for Graph Community Detection.” 2018 IEEE International Parallel and Distributed Processing Symposium (IPDPS), May. https://doi.org/10.1109/ipdps.2018.00098.

20182.2.6.07 ExaGraph

Aaziz, Omar, Jeanine Cook, Jonathan Cook, and Courtenay Vaughan. 2018. “Exploring and Quantifying How Communication Behaviors in Proxies Relate to Real Applications.” 2018 IEEE/ACM Performance Modeling, Benchmarking and Simulation of High Performance Computer Systems (PMBS), November. https://doi.org/10.1109/pmbs.2018.8641569.

20182.2.6.01 Proxy Apps

Aaziz, Omar, Jeanine Cook, Jonathan Cook, Tanner Juedeman, David Richards, and Courtenay Vaughan. 2018. “A Methodology for Characterizing the Correspondence Between Real and Proxy Applications.” 2018 IEEE International Conference on Cluster Computing (CLUSTER), September. https://doi.org/10.1109/cluster.2018.00037.

20182.2.6.01 Proxy Apps

Xie, Cong, Wei Xu, and Klaus Mueller. 2019. “A Visual Analytics Framework for the Detection of Anomalous Call Stack Trees in High Performance Computing Applications.” IEEE Transactions on Visualization and Computer Graphics 25 (1): 215–24. https://doi.org/10.1109/tvcg.2018.2865026.

20192.2.6.03 CODAR

Biondo, Elliott D., Thomas M. Evans, Gregory G. Davidson, and Steven P. Hamilton. 2020. “Singular Value Decomposition of Adjoint Flux Distributions for Monte Carlo Variance Reduction.” Annals of Nuclear Energy 141 (June): 107327. https://doi.org/10.1016/j.anucene.2020.107327.

20202.2.2.03 ExaSMRDOE_SC_ASCR, DOE_SC_HEP, DOE_SC_FES

Hamilton, Steven P., and Thomas M. Evans. 2019. “Continuous-Energy Monte Carlo Neutron Transport on GPUs in the Shift Code.” Annals of Nuclear Energy 128 (June): 236–47. https://doi.org/10.1016/j.anucene.2019.01.012.

20192.2.2.03 ExaSMRDOE_SC_ASCR, DOE_SC_HEP, DOE_SC_FES

Tao, Dingwen, Sheng Di, Xin Liang, Zizhong Chen, and Franck Cappello. 2019. “Optimizing Lossy Compression Rate-Distortion from Automatic Online Selection Between SZ and ZFP.” IEEE Transactions on Parallel and Distributed Systems 30 (8): 1857–71. https://doi.org/10.1109/tpds.2019.2894404.

20192.3.4.14 VeloC-SZ

Wilke, Jeremiah J., David S. Hollman, Cannada Lewis, Aram Markosyan, and Nicolas Morals. 2018. “Distributed Memory Futures for Compile-Time, Deterministic-by-Default Concurrency in Distributed C++ Applications.” 2018 IEEE/ACM 4th International Workshop on Extreme Scale Programming Models and Middleware (ESPM2), November. https://doi.org/10.1109/espm2.2018.00004.

20182.2.5 National Security Applications

Cavallotti, C., M. Pelucchi, Y. Georgievskii, and S. J. Klippenstein. 2018. “EStokTP: Electronic Structure to Temperature- and Pressure-Dependent Rate Constants—A Code for Automatically Predicting the Thermal Kinetics of Reactions.” Journal of Chemical Theory and Computation 15 (2): 1122–45. https://doi.org/10.1021/acs.jctc.8b00701.

20182.2.2.02 Combustion-PeleDOE_SC_ASCR, DOE_SC_BES

Clement, Marjory C., Jinmei Zhang, Cannada A. Lewis, Chao Yang, and Edward F. Valeev. 2018. “Optimized Pair Natural Orbitals for the Coupled Cluster Methods.” Journal of Chemical Theory and Computation 14 (9): 4581–89. https://doi.org/10.1021/acs.jctc.8b00294.

20182.2.1.02 NWChemExDOE_SC_ASCR, DOE_SC_BES, DOE_SC_BER

Mutlu, Erdal, Ajay Panyala, and Sriram Krishnamoorthy. 2018. “HPC Software Verification in Action: A Case Study with Tensor Transposition.” 2018 IEEE/ACM 2nd International Workshop on Software Correctness for HPC Applications (Correctness), November. https://doi.org/10.1109/correctness.2018.00006.

20182.2.1.02 NWChemExDOE_SC_ASCR, DOE_SC_BES, DOE_SC_BER

Jasper, Ahren W., Lawrence B. Harding, Christopher Knight, and Yuri Georgievskii. 2019. “Anharmonic Rovibrational Partition Functions at High Temperatures: Tests of Reduced-Dimensional Models for Systems with up to Three Fluxional Modes.” The Journal of Physical Chemistry A 123 (29): 6210–28. https://doi.org/10.1021/acs.jpca.9b03592.

20192.2.2.02 Combustion-PeleDOE_SC_ASCR, DOE_SC_BES

Messina, Paul. 2017. “The Exascale Computing Project.” Computing in Science & Engineering 19 (3): 63–67. https://doi.org/10.1109/mcse.2017.57.

20172 Exascale Computing Project

Peng, Chong, Marjory C. Clement, and Edward F. Valeev. 2018. “State-Averaged Pair Natural Orbitals for Excited States: A Route Toward Efficient Equation of Motion Coupled-Cluster.” Journal of Chemical Theory and Computation 14 (11): 5597–5607. https://doi.org/10.1021/acs.jctc.8b00171.

20182.2.1.02 NWChemExDOE_SC_ASCR, DOE_SC_BES, DOE_SC_BER

Kallala, Haithem, Jean-Luc Vay, and Henri Vincenti. 2019. “A Generalized Massively Parallel Ultra-High Order FFT-Based Maxwell Solver.” Computer Physics Communications 244 (November): 25–34. https://doi.org/10.1016/j.cpc.2019.07.009.

20192.2.2.06 WarpXDOE_SC_ASCR, DOE_SC_HEP

Jasper, Ahren W., Zackery B. Gruey, Lawrence B. Harding, Yuri Georgievskii, Stephen J. Klippenstein, and Albert F. Wagner. 2018. “Anharmonic Rovibrational Partition Functions for Fluxional Species at High Temperatures via Monte Carlo Phase Space Integrals.” The Journal of Physical Chemistry A 122 (6): 1727–40. https://doi.org/10.1021/acs.jpca.7b11722.

20182.2.2.02 Combustion-PeleDOE_SC_ASCR, DOE_SC_BES

Vijver, Ruben Van de, and Judit Zádor. 2020. “KinBot: Automated Stationary Point Search on Potential Energy Surfaces.” Computer Physics Communications 248 (March): 106947. https://doi.org/10.1016/j.cpc.2019.106947.

20202.2.2.02 Combustion-PeleDOE_SC_ASCR, DOE_SC_BES

Bross, David H., Ahren W. Jasper, Branko Ruscic, and Albert F. Wagner. 2019. “Toward Accurate High Temperature Anharmonic Partition Functions.” Proceedings of the Combustion Institute 37 (1): 315–22. https://doi.org/10.1016/j.proci.2018.05.028.

20192.2.2.02 Combustion-PeleDOE_SC_ASCR, DOE_SC_BES

T. Henry de Frahan, Marc, Shashank Yellapantula, Ryan King, Marc S. Day, and Ray W. Grout. 2019. “Deep Learning for Presumed Probability Density Function Models.” Combustion and Flame 208 (October): 436–50. https://doi.org/10.1016/j.combustflame.2019.07.015.

20192.2.2.02 Combustion-PeleDOE_SC_ASCR, DOE_SC_BES
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