Find in Library
Search millions of books, articles, and more
Indexed Open Access Databases
RXMD: A scalable reactive molecular dynamics simulator for optimized time-to-solution
oleh: Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Pankaj Rajak, Priya Vashishta
Format: | Article |
---|---|
Diterbitkan: | Elsevier 2020-01-01 |
Deskripsi
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.