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OpenAtom: Ab initio Molecular Dynamics for Petascale Platforms., , , , and . Parallel Science and Engineering Applications, CRC Press, (2013)A Case Study of Communication Optimizations on 3D Mesh Interconnects., , and . Euro-Par, volume 5704 of Lecture Notes in Computer Science, page 1015-1028. Springer, (2009)OpenAtom: Scalable Ab-Initio Molecular Dynamics with Diverse Capabilities., , , , , , , , , and . ISC, volume 9697 of Lecture Notes in Computer Science, page 139-158. Springer, (2016)Scalable molecular dynamics with NAMD on the IBM Blue Gene/L system., , , , , , , and . IBM J. Res. Dev., 52 (1-2): 177-188 (2008)Topology aware task mapping techniques: an api and case study., , and . PPoPP, page 301-302. ACM, (2009)Simulation-Based Performance Analysis and Tuning for a Two-Level Directly Connected System., , , , , , , and . ICPADS, page 340-347. IEEE Computer Society, (2011)Understanding Application Performance via Micro-benchmarks on Three Large Supercomputers: Intrepid, Ranger and Jaguar., , , , and . Int. J. High Perform. Comput. Appl., 24 (4): 411-427 (2010)Fine-grained parallelization of the Car - Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer., , , , , , and . IBM J. Res. Dev., 52 (1-2): 159-176 (2008)Scalable Molecular Dynamics with NAMD., , , , , , and . Parallel Science and Engineering Applications, CRC Press, (2013)Scaling an optimistic parallel simulation of large-scale interconnection networks., , , , and . WSC, page 591-600. IEEE Computer Society, (2005)