论文标题
通往Exascale的道路上的CP2K
CP2K on the road to exascale
论文作者
论文摘要
CP2K程序包可以被视为原子模拟的瑞士军刀，它特别强调了使用第二代汽车驾驶方法对AB-Initio分子动力学的特别强调。在概述了有关当前和近期开发方面的工作，以大规模平行的低量表后 - 安特里式和特征值求解器，我们计划如何充分利用未来的低精确硬件体系结构来充分利用新颖的方法。我们这里的重点是将我们的子正确方法与近似计算范式相结合，以解决Immanent Exascale时代。
The CP2K program package, which can be considered as the swiss army knife of atomistic simulations, is presented with a special emphasis on ab-initio molecular dynamics using the second-generation Car-Parrinello method. After outlining current and near-term development efforts with regards to massively parallel low-scaling post-Hartree-Fock and eigenvalue solvers, novel approaches on how we plan to take full advantage of future low-precision hardware architectures are introduced. Our focus here is on combining our submatrix method with the approximate computing paradigm to address the immanent exascale era.
