标题： 分子系统的并行无热准静态变形步进 显示英文标题

标题： Parallel athermal quasistatic deformation stepping of molecular systems

摘要： 无热准静态变形方法提供了一种优雅的解决方案，以克服分子模拟中时间跨度短的限制。 它提供了过阻尼条件，使得在没有热振动的情况下可以提取纯粹的结构响应。 然而，它需要计算成本高昂的仿射变形序列，随后进行势能最小化，以逐步找到对应于正确解轨迹的势能景观路径。 因此，我们提出了一种无热并行步进方案，该方案通过多线程方法显著提高了找到正确解轨迹所需的计算时间。 我们的方法在两个层次上提出了无热步进。 I级步进通过系统的仿射变形提供一系列初始猜测，并在势能景观上标记锚点。 II级步进在初始I级猜测的固有结构之间执行一组独立的精细解析的无热准静态变形步骤，并行执行。 然后通过连续比较每个最后II级结果的构型与相同应变状态下I级猜测的相应固有结构来验证评估的候选轨迹。 如果两个构型不等价，则必须拒绝该解并从这一点重新计算。 使用$4,8,16$和$32$并行线程进行严格的数值测试表明，我们的方法实现了计算速度提升，提升因子范围从$1.49$到$27.09$，平均值为$3.0$到$6.62$，具体取决于线程数量，同时保持模拟精度，为无热分子模拟提供了一个强大的新工具。 显示英文摘要

摘要： The athermal quasistatic deformation method provides an elegant solution to overcome the limitation of short time spans in molecular simulations. It provides overdamped conditions, allowing for the extraction of purely structural responses in the absence of thermal vibration. However, it requires computationally expensive sequences of affine deformation followed by minimization of the potential energy to incrementally find the path in the potential energy landscape that corresponds to the correct solution trajectory. Therefore, we propose an athermal parallel stepping scheme that significantly improves the computational time necessary to find the correct solution trajectory using a multi-thread approach. Our approach proposes athermal stepping at two levels. Level I stepping provides a sequence of initial guesses at large increments by affine deformation of the system and land-marking anchor points on the potential energy landscape. Level II stepping performs a set of individual finely resolved athermal quasistatic deformation steps between the inherent structures of the initial level I guesses executed in parallel. The evaluated candidate trajectory is then verified by consecutively comparing the configuration of every last level II result with the corresponding inherent structure of the level I guesses at the same strain states. If the two configurations are not equivalent, the solution must be rejected and recalculated from this point. Rigorous numerical testing with $4,8,16$ and $32$ parallel threads demonstrates that our method achieves computational speed-ups of factors ranging from $1.49$ to $27.09$, with averages of $3.0$ to $6.62$ depending on the number of threads, while maintaining simulation accuracy, offering a powerful new tool for athermal molecular simulations.