RXMD: A scalable reactive molecular dynamics simulator for optimized time-to-solution
Ken-ichi Nomura,
Rajiv K. Kalia,
Aiichiro Nakano,
Pankaj Rajak,
Priya Vashishta
Affiliations
Ken-ichi Nomura
Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089-0241, USA; Department of Materials Science and Chemical Engineering, University of Southern California, Los Angeles, CA 90089-0241, USA; Corresponding author at: Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089-0241, USA.
Rajiv K. Kalia
Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089-0241, USA; Department of Computer Science, University of Southern California, Los Angeles, CA 90089-0241, USA; Department of Physics & Astronomy, University of Southern California, Los Angeles, CA 90089-0241, USA; Department of Materials Science and Chemical Engineering, University of Southern California, Los Angeles, CA 90089-0241, USA
Aiichiro Nakano
Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089-0241, USA; Department of Computer Science, University of Southern California, Los Angeles, CA 90089-0241, USA; Department of Physics & Astronomy, University of Southern California, Los Angeles, CA 90089-0241, USA; Department of Materials Science and Chemical Engineering, University of Southern California, Los Angeles, CA 90089-0241, USA; Department of Biological Science, University of Southern California, Los Angeles, CA 90089-0241, USA
Pankaj Rajak
Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, IL 60439, USA
Priya Vashishta
Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089-0241, USA; Department of Computer Science, University of Southern California, Los Angeles, CA 90089-0241, USA; Department of Physics & Astronomy, University of Southern California, Los Angeles, CA 90089-0241, USA; Department of Materials Science and Chemical Engineering, University of Southern California, Los Angeles, CA 90089-0241, USA
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.
