论文标题
ANKH：分子动力学模拟的广义O（N）插值Ewald策略
ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations
论文作者
论文摘要
为了评估静电相互作用，分子动力学（MD）仿真依赖于粒子网埃瓦尔德（PME），一种O（NLOG（N））算法，该算法使用快速傅立叶变换（FFTS）或ORINE，或者在O（N）快速多极方法（FMM）方法上。但是，对于超级计算机上的大规模PME模拟，FFT的低可伸缩性仍然是强大的瓶颈。相反， - 无FFT-FMM技术能够有效地处理此类系统，但它们无法达到中小型系统的PME表演，从而限制了其现实生活中的适用性。我们提出了ANKH，这是一种基于插值的Ewald总结的策略，旨在为任何大小的系统保持有效/可扩展。该方法被推广用于分布点多物，因此对于诱导的偶极子，该方法适用于使用新一代可极化力场朝外计算的高性能模拟。
To evaluate electrostatics interactions, Molecular dynamics (MD) simulations rely on Particle Mesh Ewald (PME), an O(Nlog(N)) algorithm that uses Fast Fourier Transforms (FFTs) or, alternatively, on O(N) Fast Multipole Methods (FMM) approaches. However, the FFTs low scalability remains a strong bottleneck for large-scale PME simulations on supercomputers. On the opposite, - FFT-free - FMM techniques are able to deal efficiently with such systems but they fail to reach PME performances for small- to medium-size systems, limiting their real-life applicability. We propose ANKH, a strategy grounded on interpolated Ewald summations and designed to remain efficient/scalable for any size of systems. The method is generalized for distributed point multipoles and so for induced dipoles which makes it suitable for high performance simulations using new generation polarizable force fields towards exascale computing.
