Scalable Reactive Molecular Dynamics Simulations for Computational Synthesis

Y Li and KI Nomura and JA Insley and V Morozov and K Kumaran and NA Romero and WA Goddard and RK Kalia and A Nakano and P Vashishta, COMPUTING IN SCIENCE & ENGINEERING, 21, 64-75 (2019).

DOI: 10.1109/MCSE.2018.110150043

Reactive molecular dynamics (MD) simulation is a powerful research tool for describing chemical reactions. We eliminate the speed-limiting charge iteration in MD with a novel extended-Lagrangian scheme. The extended-Lagrangian reactive MD (XRMD) code drastically improves energy conservation while substantially reducing time-to-solution. Furthermore, we introduce a new polarizable charge equilibration (PQEq) model to accurately predict atomic charges and polarization. The XRMD code based on hybrid message passing+multithreading achieves a weak-scaling parallel efficiency of 0.977 on 786 432 IBM Blue Gene/Q cores for a 67.6 billion-atom system. The performance is portable to the second- generation Intel Xeon Phi, Knights Landing. Blue Gene/Q simulations for the computational synthesis of materials via novel exfoliation mechanisms for synthesizing atomically thin transition metal dichalcogenide layers will dominate nanomaterials science in this century.

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