RXMD: A scalable reactive molecular dynamics simulator for optimized time-to-solution | Zendy

Kenichi Nomura | Zendy; Rajiv K. Kalia | Zendy; Aiichiro Nakano | Zendy; Pankaj Rajak | Zendy; Priya Vashishta | Zendy

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RXMD: A scalable reactive molecular dynamics simulator for optimized time-to-solution

Author(s) -

Kenichi Nomura,

Rajiv K. Kalia,

Aiichiro Nakano,

Pankaj Rajak,

Priya Vashishta

Publication year - 2019

Publication title -

softwarex

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.528

H-Index - 21

ISSN - 2352-7110

DOI - 10.1016/j.softx.2019.100389

Subject(s) - computer science , scalability , modular design , laptop , supercomputer , software , computational science , emulation , distributed computing , computer architecture , parallel computing , operating system , economics , economic growth

RXMD is a parallel reactive molecular dynamics (RMD) simulator designed to perform large-scale RMD simulations on commodity laptop computers to supercomputer platforms. With extensive Time-to-Solution (TtoS) optimization techniques and scalable algorithms implemented, RXMD enables researchers to explorer materials design space that requires vast spatial-extent and long-time atomistic events with highly accurate chemistry. Extensible and modular software architecture allows to implement innovative optimization techniques. RXMD is one of core simulation engines at Material Genome Innovation for Computational Software (MAGICS) center, and is freely distributed as an open-source software from MAGICS website and Github. RXMD is also used as computational materials courseware to provide basic training of parallel RMD simulations for computational researchers and community.

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