{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,17]],"date-time":"2025-10-17T14:31:59Z","timestamp":1760711519217,"version":"3.44.0"},"publisher-location":"New York, NY, USA","reference-count":45,"publisher":"ACM","content-domain":{"domain":["dl.acm.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2024,5,5]]},"DOI":"10.1145\/3725789.3725791","type":"proceedings-article","created":{"date-parts":[[2025,8,16]],"date-time":"2025-08-16T06:24:06Z","timestamp":1755325446000},"page":"12-23","update-policy":"https:\/\/doi.org\/10.1145\/crossmark-policy","source":"Crossref","is-referenced-by-count":1,"title":["Early Application Experiences on Aurora at ALCF: Moving From Petascale to Exascale Systems"],"prefix":"10.1145","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-0552-0061","authenticated-orcid":false,"given":"Colleen","family":"Bertoni","sequence":"first","affiliation":[{"name":"Argonne National Laboratory, Lemont, IL, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8272-1201","authenticated-orcid":false,"given":"JaeHyuk","family":"Kwack","sequence":"additional","affiliation":[{"name":"Argonne National Laboratory, Lemont, IL, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7522-9449","authenticated-orcid":false,"given":"Thomas","family":"Applencourt","sequence":"additional","affiliation":[{"name":"Argonne National Laboratory, Lemont, IL, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9642-921X","authenticated-orcid":false,"given":"Abhishek","family":"Bagusetty","sequence":"additional","affiliation":[{"name":"Argonne National Laboratory, Lemont, IL, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2734-6162","authenticated-orcid":false,"given":"Yasaman","family":"Ghadar","sequence":"additional","affiliation":[{"name":"Argonne National Laboratory, Lemont, IL, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5455-6181","authenticated-orcid":false,"given":"Brian","family":"Homerding","sequence":"additional","affiliation":[{"name":"Argonne National Laboratory, Lemont, IL, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8432-0658","authenticated-orcid":false,"given":"Christopher","family":"Knight","sequence":"additional","affiliation":[{"name":"Argonne National Laboratory, Lemont, IL, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5117-2385","authenticated-orcid":false,"given":"Ye","family":"Luo","sequence":"additional","affiliation":[{"name":"Argonne National Laboratory, Lemont, IL, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1240-3475","authenticated-orcid":false,"given":"Mathialakan","family":"Thavappiragasam","sequence":"additional","affiliation":[{"name":"Argonne National Laboratory, Lemont, IL, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5397-4402","authenticated-orcid":false,"given":"John","family":"Tramm","sequence":"additional","affiliation":[{"name":"Argonne National Laboratory, Lemont, IL, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2330-9820","authenticated-orcid":false,"given":"Esteban","family":"Rangel","sequence":"additional","affiliation":[{"name":"Argonne National Laboratory, Lemont, IL, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7142-6821","authenticated-orcid":false,"given":"Umesh","family":"Unnikrishnan","sequence":"additional","affiliation":[{"name":"Argonne National Laboratory, Lemont, IL, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0144-8643","authenticated-orcid":false,"given":"Timothy J.","family":"Williams","sequence":"additional","affiliation":[{"name":"Argonne National Laboratory, Lemont, IL, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9869-2911","authenticated-orcid":false,"given":"Scott","family":"Parker","sequence":"additional","affiliation":[{"name":"Argonne National Laboratory, Lemont, IL, USA"}]}],"member":"320","published-online":{"date-parts":[[2025,8,15]]},"reference":[{"key":"e_1_3_3_1_2_2","unstructured":"[n. d.]. The Compute Architecture of Intel Processor Graphics Gen9. Retrieved March 25 2025 from https:\/\/cdrdv2-public.intel.com\/774710\/the-compute-architecture-of-intel-processor-graphics-gen9-v1d0-166010.pdf"},{"key":"e_1_3_3_1_3_2","unstructured":"[n. d.]. Early Science Program. Retrieved March 25 2025 from https:\/\/www.alcf.anl.gov\/science\/early-science-program"},{"key":"e_1_3_3_1_4_2","unstructured":"[n. d.]. The Exascale Computing Project (ECP). Retrieved March 25 2025 from https:\/\/www.exascaleproject.org\/"},{"key":"e_1_3_3_1_5_2","unstructured":"[n. d.]. Intel oneAPI. https:\/\/www.intel.com\/oneapi\/"},{"key":"e_1_3_3_1_6_2","unstructured":"[n. d.]. lammps. Retrieved March 25 2025 from https:\/\/github.com\/lammps\/lammps"},{"key":"e_1_3_3_1_7_2","unstructured":"2024. GAMESS input and runscripts for CUG2024. Retrieved March 25 2025 from https:\/\/github.com\/colleeneb\/cug2024"},{"key":"e_1_3_3_1_8_2","unstructured":"AMRWind [n. d.]. AMR-Wind Webpage. https:\/\/amr-wind.readthedocs.io\/en\/latest\/"},{"key":"e_1_3_3_1_9_2","doi-asserted-by":"publisher","DOI":"10.1109\/P3HPC56579.2022.00013"},{"key":"e_1_3_3_1_10_2","doi-asserted-by":"publisher","unstructured":"Giuseppe M.\u00a0J. Barca Colleen Bertoni Laura Carrington Dipayan Datta Nuwan De\u00a0Silva J.\u00a0Emiliano Deustua Dmitri\u00a0G. Fedorov Jeffrey\u00a0R. Gour Anastasia\u00a0O. Gunina Emilie Guidez Taylor Harville Stephan Irle Joe Ivanic Karol Kowalski Sarom\u00a0S. Leang Hui Li Wei Li Jesse\u00a0J. Lutz Ilias Magoulas Joani Mato Vladimir Mironov Hiroya Nakata Buu\u00a0Q. Pham Piotr Piecuch David Poole Spencer\u00a0R. Pruitt Alistair\u00a0P. Rendell Luke\u00a0B. Roskop Klaus Ruedenberg Tosaporn Sattasathuchana Michael\u00a0W. Schmidt Jun Shen Lyudmila Slipchenko Masha Sosonkina Vaibhav Sundriyal Ananta Tiwari Jorge\u00a0L. Galvez\u00a0Vallejo Bryce Westheimer Marta W\u0142och Peng Xu Federico Zahariev and Mark\u00a0S. Gordon. 2020. Recent developments in the general atomic and molecular electronic structure system. The Journal of Chemical Physics 152 15 (2020) 154102. https:\/\/doi.org\/10.1063\/5.0005188 arXiv:10.1063\/5.0005188","DOI":"10.1063\/5.0005188"},{"key":"e_1_3_3_1_11_2","unstructured":"batscore [n. d.]. Bats-core: Bash Automated Testing System. https:\/\/github.com\/bats-core\/bats-core\/"},{"key":"e_1_3_3_1_12_2","doi-asserted-by":"publisher","DOI":"10.1109\/P3HPC49587.2019.00012"},{"key":"e_1_3_3_1_13_2","doi-asserted-by":"crossref","unstructured":"C.\u00a0Y. Cardall E. Endeve and A. Mezzacappa. 2013. Conservative 3+1 general relativistic variable Eddington tensor radiation transport equations. Physical Review D 87 (2013) 103004.","DOI":"10.1103\/PhysRevD.87.103004"},{"key":"e_1_3_3_1_14_2","unstructured":"N. Chalmers A. Karakus A.\u00a0P. Austin K. Swirydowicz and T. Warburton. 2022. libParanumal: a performance portable high-order finite element library. https:\/\/doi.org\/10.5281\/zenodo.4004744 Release 0.5.0."},{"key":"e_1_3_3_1_15_2","doi-asserted-by":"crossref","unstructured":"Jack Choquette Wishwesh Gandhi Olivier Giroux Nick Stam and Ronny Krashinsky. 2021. NVIDIA A100 Tensor Core GPU: Performance and Innovation. IEEE Micro 41 2 (2021) 29\u201335. https:\/\/doi.org\/10.1109\/MM.2021.3061394","DOI":"10.1109\/MM.2021.3061394"},{"key":"e_1_3_3_1_16_2","doi-asserted-by":"publisher","DOI":"10.1109\/IPDPS.2012.72"},{"key":"e_1_3_3_1_17_2","doi-asserted-by":"crossref","unstructured":"Anshu Dubey Klaus Weide Jared O\u2019Neal Akash Dhruv Sean Couch J\u00a0Austin Harris Tom Klosterman Rajeev Jain Johann Rudi Bronson Messer et\u00a0al. 2022. Flash-X: A multiphysics simulation software instrument. SoftwareX 19 (2022) 101168.","DOI":"10.1016\/j.softx.2022.101168"},{"key":"e_1_3_3_1_18_2","doi-asserted-by":"crossref","unstructured":"Nicholas Frontiere JD Emberson Michael Buehlmann Joseph Adamo Salman Habib Katrin Heitmann and Claude-Andr\u00e9 Faucher-Gigu\u00e8re. 2023. Simulating hydrodynamics in cosmology with crk-hacc. The Astrophysical Journal Supplement Series 264 2 (2023) 34.","DOI":"10.3847\/1538-4365\/aca58d"},{"key":"e_1_3_3_1_19_2","doi-asserted-by":"crossref","unstructured":"Nicholas Frontiere Cody\u00a0D Raskin and J\u00a0Michael Owen. 2017. Crksph\u2013a conservative reproducing kernel smoothed particle hydrodynamics scheme. J. Comput. Phys. 332 (2017) 160\u2013209.","DOI":"10.1016\/j.jcp.2016.12.004"},{"key":"e_1_3_3_1_20_2","doi-asserted-by":"publisher","DOI":"10.1109\/ISSCC42614.2022.9731673"},{"key":"e_1_3_3_1_21_2","unstructured":"Brian Homerding Ben Lenard Cyrus Blackworth Carissa Holohan Alex Kulyavtsev Gordon McPheeters Eric Pershy Paul Rich Doug Waldron Michael Zhang Kevin Harms Ti Leggett and William Allcock. 2023. Polaris and Acceptance Testing. CUG2023 Proceedings."},{"key":"e_1_3_3_1_22_2","doi-asserted-by":"publisher","DOI":"10.1145\/3585341.3585349"},{"key":"e_1_3_3_1_23_2","unstructured":"ImmediateCommandLists [n. d.]. Level Zero Immediate Command Lists Webpage. https:\/\/www.intel.com\/content\/www\/us\/en\/developer\/articles\/guide\/level-zero-immediate-command-lists.html"},{"key":"e_1_3_3_1_24_2","unstructured":"Andi Kleen. 2005. A numa api for linux. Novel Inc (2005)."},{"key":"e_1_3_3_1_25_2","doi-asserted-by":"crossref","unstructured":"Karol Kowalski Raymond Bair Nicholas\u00a0P Bauman Jeffery\u00a0S Boschen Eric\u00a0J Bylaska Jeff Daily Wibe\u00a0A de Jong Thom Dunning\u00a0Jr Niranjan Govind Robert\u00a0J Harrison et\u00a0al. 2021. From NWChem to NWChemEx: Evolving with the computational chemistry landscape. Chemical reviews 121 8 (2021) 4962\u20134998.","DOI":"10.1021\/acs.chemrev.0c00998"},{"key":"e_1_3_3_1_26_2","doi-asserted-by":"crossref","unstructured":"S. Ku C.S. Chang and P.H. Diamond. 2009. Full-f gyrokinetic particle simulation of centrally heated global ITG turbulence from magnetic axis to edge pedestal top in a realistic tokamak geometry. Nuclear Fusion 49 11 (sep 2009) 115021. https:\/\/doi.org\/10.1088\/0029-5515\/49\/11\/115021","DOI":"10.1088\/0029-5515\/49\/11\/115021"},{"key":"e_1_3_3_1_27_2","unstructured":"JaeHyuk Kwack. [n. d.]. The path to Aurora GPU for Science Day. https:\/\/www.nersc.gov\/users\/training\/past-training-events\/2023\/gpus-for-science-day-2023\/"},{"key":"e_1_3_3_1_28_2","doi-asserted-by":"crossref","unstructured":"Thomas Linker Ken ichi Nomura Anikeya Aditya Shogo Fukshima Rajiv\u00a0K. Kalia Aravind Krishnamoorthy Aiichiro Nakano Pankaj Rajak Kohei Shimmura Fuyuki Shimojo and Priya Vashishta. 2022. Exploring far-from-equilibrium ultrafast polarization control in ferroelectric oxides with excited-state neural network quantum molecular dynamics. Science Advances 8 12 (2022) eabk2625. https:\/\/doi.org\/10.1126\/sciadv.abk2625 arXiv:https:\/\/www.science.org\/doi\/pdf\/10.1126\/sciadv.abk2625","DOI":"10.1126\/sciadv.abk2625"},{"key":"e_1_3_3_1_29_2","unstructured":"Top500 Lists. 2023. DOE\/SC\/Argonne National Laboratory Systems on the Top500 List. (2023). https:\/\/www.top500.org\/site\/47347\/"},{"key":"e_1_3_3_1_30_2","unstructured":"David\u00a0S Medina Amik St-Cyr and Tim Warburton. 2014. OCCA: A unified approach to multi-threading languages. arXiv preprint arXiv:https:\/\/arXiv.org\/abs\/1403.0968 (2014)."},{"key":"e_1_3_3_1_31_2","first-page":"3","volume-title":"IEEE International Workshop on Accelerator Pro-gramming Using Directives","author":"Mehta N.\u00a0A.","year":"2020","unstructured":"N.\u00a0A. Mehta, R. Gayatri, Y. Ghadar, C. Knight, and J. Deslippe.2020. Evaluating Perfor-mance Portability of OpenMP for SNAP on NVIDIA, Intel, and AMD GPU\u2019s using the Roofline Methodology. In IEEE International Workshop on Accelerator Pro-gramming Using Directives. 3\u201324."},{"key":"e_1_3_3_1_32_2","doi-asserted-by":"crossref","unstructured":"Erdal Mutlu Ajay Panyala Nitin Gawande Abhishek Bagusetty Jeffrey Glabe Jinsung Kim Karol Kowalski Nicholas\u00a0P Bauman Bo Peng Himadri Pathak et\u00a0al. 2023. TAMM: Tensor algebra for many-body methods. The Journal of Chemical Physics 159 2 (2023).","DOI":"10.1063\/5.0142433"},{"key":"e_1_3_3_1_33_2","doi-asserted-by":"crossref","unstructured":"N.\u00a0Anders Petersson Bj\u00f6rn Sj\u00f6green Houjun Tang and Ramesh Pankajakshan. 2015. Wave propagation in anisotropic elastic materials and curvilinear coordinates using a summation-by-parts finite difference method. J. Comput. Phys. 299 (Oct. 2015) 820\u2013841. https:\/\/doi.org\/10.1016\/j.jcp.2015.07.023","DOI":"10.1016\/j.jcp.2015.07.023"},{"key":"e_1_3_3_1_34_2","doi-asserted-by":"crossref","unstructured":"Buu\u00a0Q Pham Laura Carrington Ananta Tiwari Sarom\u00a0S Leang Melisa Alkan Colleen Bertoni Dipayan Datta Tosaporn Sattasathuchana Peng Xu and Mark\u00a0S Gordon. 2023. Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order M\u00f8ller\u2013Plesset perturbation method. The Journal of Chemical Physics 158 16 (2023).","DOI":"10.1063\/5.0143424"},{"key":"e_1_3_3_1_35_2","doi-asserted-by":"publisher","DOI":"10.1145\/3624062.3624187"},{"key":"e_1_3_3_1_36_2","doi-asserted-by":"crossref","unstructured":"Paul\u00a0K. Romano Nicholas\u00a0E. Horelik Bryan\u00a0R. Herman Adam\u00a0G. Nelson Benoit Forget and Kord Smith. 2015. OpenMC: A state-of-the-art Monte Carlo code for research and development. Annals of Nuclear Energy 82 (2015) 90\u201397. https:\/\/doi.org\/10.1016\/j.anucene.2014.07.048","DOI":"10.1016\/j.anucene.2014.07.048"},{"key":"e_1_3_3_1_37_2","doi-asserted-by":"crossref","unstructured":"Michael\u00a0W. Schmidt Kim\u00a0K. Baldridge Jerry\u00a0A. Boatz Steven\u00a0T. Elbert Mark\u00a0S. Gordon Jan\u00a0H. Jensen Shiro Koseki Nikita Matsunaga Kiet\u00a0A. Nguyen Shujun Su Theresa\u00a0L. Windus Michel Dupuis and John\u00a0A. Montgomery. 1993. General atomic and molecular electronic structure system. Journal of Computational Chemistry 14 11 (1993) 1347\u20131363.","DOI":"10.1002\/jcc.540141112"},{"key":"e_1_3_3_1_38_2","doi-asserted-by":"crossref","unstructured":"M. Shibata K. Kiuchi Y. Sekiguchi and Y. Suwa. 2011. Truncated Moment Formalism for Radiation Hydrodynamics in Numerical Relativity. Progress of Theoretical Physics 125 (2011) 1255\u20131287.","DOI":"10.1143\/PTP.125.1255"},{"key":"e_1_3_3_1_39_2","doi-asserted-by":"crossref","unstructured":"Stuart Slattery Samuel\u00a0Temple Reeve Christoph Junghans Damien Lebrun-Grandi\u00e9 Robert Bird Guangye Chen Shane Fogerty Yuxing Qiu Stephan Schulz Aaron Scheinberg Austin Isner Kwitae Chong Stan Moore Timothy Germann James Belak and Susan Mniszewski. 2022. Cabana: A Performance Portable Library for Particle-Based Simulations. Journal of Open Source Software 7 72 (2022) 4115. https:\/\/doi.org\/10.21105\/joss.04115","DOI":"10.21105\/joss.04115"},{"key":"e_1_3_3_1_40_2","doi-asserted-by":"publisher","DOI":"10.13182\/PHYSOR22-37847"},{"key":"e_1_3_3_1_41_2","doi-asserted-by":"publisher","DOI":"10.1051\/epjconf\/202430204010"},{"key":"e_1_3_3_1_42_2","doi-asserted-by":"crossref","unstructured":"Christian\u00a0R. Trott Damien Lebrun-Grandi\u00e9 Daniel Arndt Jan Ciesko Vinh Dang Nathan Ellingwood Rahulkumar Gayatri Evan Harvey Daisy\u00a0S. Hollman Dan Ibanez Nevin Liber Jonathan Madsen Jeff Miles David Poliakoff Amy Powell Sivasankaran Rajamanickam Mikael Simberg Dan Sunderland Bruno Turcksin and Jeremiah Wilke. 2022. Kokkos 3: Programming Model Extensions for the Exascale Era. IEEE Transactions on Parallel and Distributed Systems 33 4 (2022) 805\u2013817. https:\/\/doi.org\/10.1109\/TPDS.2021.3097283","DOI":"10.1109\/TPDS.2021.3097283"},{"key":"e_1_3_3_1_43_2","doi-asserted-by":"publisher","DOI":"10.1145\/3529538.3529562"},{"key":"e_1_3_3_1_44_2","unstructured":"XGC1Example [n. d.]. Testing XGC. https:\/\/xgc.pppl.gov\/html\/kernels_and_tests.html#testing-xgc"},{"key":"e_1_3_3_1_45_2","doi-asserted-by":"crossref","unstructured":"Federico Zahariev Peng Xu Bryce Westheimer Simon Webb Jorge Vallejo Ananta Tiwari Vaibhav Sundriyal Masha Sosonkina Jun Shen George Schoendorff Megan Schlinsog Tosaporn Sattasatuchana Klaus Ruedenberg Luke Roskop Alistair Rendell David Poole Piotr Piecuch Buu Pham Vladimir Mironov and Mark Gordon. 2023. The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures. Journal of Chemical Theory and Computation 19 (10 2023). https:\/\/doi.org\/10.1021\/acs.jctc.3c00379","DOI":"10.1021\/acs.jctc.3c00379"},{"key":"e_1_3_3_1_46_2","doi-asserted-by":"crossref","unstructured":"Weiqun Zhang Ann Almgren Vince Beckner John Bell Johannes Blaschke Cy Chan Marcus Day Brian Friesen Kevin Gott Daniel Graves Max Katz Andrew Myers Tan Nguyen Andrew Nonaka Michele Rosso Samuel Williams and Michael Zingale. 2019. AMReX: a framework for block-structured adaptive mesh refinement. Journal of Open Source Software 4 37 (May 2019) 1370. https:\/\/doi.org\/10.21105\/joss.01370","DOI":"10.21105\/joss.01370"}],"event":{"name":"CUG 2024: Cray User Group","location":"Perth Australia","acronym":"CUG 2024"},"container-title":["Proceedings of the Cray User Group"],"original-title":[],"link":[{"URL":"https:\/\/dl.acm.org\/doi\/pdf\/10.1145\/3725789.3725791","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,8,16]],"date-time":"2025-08-16T06:24:23Z","timestamp":1755325463000},"score":1,"resource":{"primary":{"URL":"https:\/\/dl.acm.org\/doi\/10.1145\/3725789.3725791"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,5,5]]},"references-count":45,"alternative-id":["10.1145\/3725789.3725791","10.1145\/3725789"],"URL":"https:\/\/doi.org\/10.1145\/3725789.3725791","relation":{},"subject":[],"published":{"date-parts":[[2024,5,5]]},"assertion":[{"value":"2025-08-15","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}