RuNNer 2.0：用于高维神经网络势的软件套件
RuNNer 2.0: A Software Suite for High-Dimensional Neural Network Potentials
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中文总结 AI 辅助
介绍RuNNer 2.0软件套件，用于训练和评估高维神经网络势。通过准线性缩放平面波方法加速长程静电和电荷平衡计算，优化内存管理，采用现代Fortran结合并行化方案，经基准测试展示了高效性和可扩展性。
中文摘要 AI 辅助
我们展示了RuNNer 2.0，即“鲁尔大学神经网络能量表示”，这是一个高度优化的软件套件，用于训练和评估第二代、第三代和第四代高维神经网络势（HDNNPs）。通过准线性缩放平面波方法加速了第四代（4G）HDNNPs中用于描述非局部电荷转移的长程静电和电荷平衡（QEq），将QEq计算复杂度从\(\mathcal{O}(N^3)\)降低到\(\mathcal{O}(N\log^2 N)\)。优化的内存管理策略消除了传统上与长程相互作用相关的训练开销。RuNNer 2.0采用现代Fortran（2003/2008标准）开发，结合混合MPI/OpenMP并行化方案，可在任何CPU环境高效运行。其模块化库架构便于与外部模拟软件直接绑定，通过详细基准测试展示了其高效性和可扩展性。
英文摘要
We present RuNNer 2.0, the "Ruhr University Neural Network energy representation", a highly optimized software suite for training and evaluating high-dimensional neural network potentials (HDNNPs) of the second, third, and fourth generation. Long-range electrostatics and charge equilibration (QEq) for the description of non-local charge transfer in fourth-generation (4G) HDNNPs are accelerated by quasi-linear-scaling plane-wave methods, reducing QEq computational complexity from $\mathcal{O}(N^3)$ to $\mathcal{O}(N\log^2 N)$ such that linear or quasi-linear scaling is achieved across all HDNNP generations. An optimized memory management strategy eliminates the training overhead traditionally associated with long-range interactions, allowing 4G-HDNNPs to be trained with the same efficiency as their local counterparts. Developed in modern Fortran (2003/2008 standards), combined with a hybrid MPI/OpenMP parallelization scheme, RuNNer 2.0 has been designed to run efficiently in any CPU environment, from cost-effective local workstations to massive HPC clusters. Its modular library architecture facilitates straightforward binding to external simulation software; native interfaces to LAMMPS and the Atomic Simulation Environment (ASE) provide full access to all its features, including built-in committee-based uncertainty quantification. The high efficiency and scalability of the RuNNer 2.0 ecosystem are demonstrated through detailed benchmarks.
发表机构
- Ruhr-Universität Bochum（波鸿鲁尔大学）
- Research Center Chemical Sciences and Sustainability, Research Alliance Ruhr（鲁尔研究联盟化学科学与可持续性研究中心）
- University of Basel（巴塞尔大学）
- Paul Scherrer Institute（保罗谢勒研究所）
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