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ACCESS: Advancing Innovation: NSF's Advanced Cyberinfrastructure Coordination Ecosystem: Services & Support., , , , and . PEARC, page 173-176. ACM, (2023)Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential., , , and . J. Comput. Chem., 26 (12): 1270-1278 (2005)Comprehensive, open-source resource usage measurement and analysis for HPC systems., , , , , , , , , and 11 other author(s). Concurr. Comput. Pract. Exp., 26 (13): 2191-2209 (2014)Large-Scale QM/MM Calculations of Electronic Excitations in Yellow Protein: Toward Petascale Level of Protein Calculations., , , , and . BIBE, page 614-619. IEEE Computer Society, (2007)Automatic Characterization of HPC Job Parallel Filesystem I/O Patterns., , , , , and . PEARC, page 3:1-3:8. ACM, (2018)Challenges of Workload Analysis on Large HPC Systems: A Case Study on NCSA Blue Waters., , , , , , , , , and 5 other author(s). PEARC, page 6:1-6:8. ACM, (2017)Implementing green technologies and practices in a high performance computing center., , , , and . IGCC, page 1-8. IEEE Computer Society, (2013)Automatically mining program build information via signature matching., , and . TG, page 23:1-23:2. ACM, (2011)Assessment of financial returns on investments in cyberinfrastructure facilities: A survey of current methods., , , , , , , , , and 2 other author(s). PEARC, page 33:1-33:8. ACM, (2019)TAS view of XSEDE users and usage., , , , , , , , , and 4 other author(s). XSEDE, page 21:1-21:8. ACM, (2015)