RXMD: A scalable reactive molecular dynamics simulator for optimized time-to-solution
RXMD: A scalable reactive molecular dynamics simulator for optimized time-to-solution
复制标题
RXMD：可扩展的反应分子动力学模拟器，可优化解决方案时间
DOI：
10.1016/j.softx.2019.100389
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发表时间：
2020
期刊：
影响因子：
3.4
通讯作者：
P. Vashishta
中科院分区：
文献类型：
--
作者：
K. Nomura;R. Kalia;A. Nakano;P. Rajak;P. Vashishta
RXMD是一个并行反应分子动力学（RMD）模拟器，旨在在商用笔记本电脑到超级计算机平台上执行大规模RMD模拟。凭借广泛的解决方案时间（TtoS）优化技术和可扩展的算法，RXMD使研究人员能够探索需要巨大空间范围和长时间原子事件的材料设计空间，并具有高度准确的化学性质。可扩展和模块化的软件架构允许实施创新的优化技术。RXMD是Material Genome Innovation for Computational Software（MAGICS）中心的核心模拟引擎之一，并作为开源软件从MAGICS网站和Github免费分发。RXMD也被用作计算材料课件，为计算研究人员和社区提供并行RMD模拟的基本培训。
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.