OpenAtom: Scalable Ab-Initio Molecular Dynamics with Diverse Capabilities

Nikhil Jain, Eric J. Bohm, Eric Mikida, Subhasish Mandal, Minjung Kim, Prateek Jindal, Qi Li, Sohrab Ismail-Beigi, Glenn J. Martyna, Laxmikant V. Kalé. OpenAtom: Scalable Ab-Initio Molecular Dynamics with Diverse Capabilities. In Julian M. Kunkel, Pavan Balaji, Jack Dongarra, editors, High Performance Computing - 31st International Conference, ISC High Performance 2016, Frankfurt, Germany, June 19-23, 2016, Proceedings. Volume 9697 of Lecture Notes in Computer Science, pages 139-158, Springer, 2016. [doi]

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