Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, United States.
SLAC National Accelerator Laboratory, Menlo Park, California 94305, United States.
J Chem Inf Model. 2020 Apr 27;60(4):2126-2137. doi: 10.1021/acs.jcim.9b01152. Epub 2020 Apr 20.
The encapsulation and commoditization of electronic structure arise naturally as interoperability, and the use of nontraditional compute resources (e.g., new hardware accelerators, cloud computing) remains important for the computational chemistry community. We present TeraChem Cloud, a high-performance computing service (HPCS) that offers on-demand electronic structure calculations on both traditional HPC clusters and cloud-based hardware. The framework is designed using off-the-shelf web technologies and containerization to be extremely scalable and portable. Within the HPCS model, users can quickly develop new methods and algorithms in an interactive environment on their laptop while allowing TeraChem Cloud to distribute calculations across all available resources. This approach greatly increases the accessibility of hardware accelerators such as graphics processing units (GPUs) and flexibility for the development of new methods as additional electronic structure packages are integrated into the framework as alternative backends. Cost-performance analysis indicates that traditional nodes are the most cost-effective long-term solution, but commercial cloud providers offer cutting-edge hardware with competitive rates for short-term large-scale calculations. We demonstrate the power of the TeraChem Cloud framework by carrying out several showcase calculations, including the generation of 300,000 density functional theory energy and gradient evaluations on medium-sized organic molecules and reproducing 300 fs of nonadiabatic dynamics on the B800-B850 antenna complex in LH2, with the latter demonstration using over 50 Tesla V100 GPUs in a commercial cloud environment in 8 h for approximately $1250.
电子结构的封装和商品化自然而然地随着互操作性而出现，并且非传统计算资源（例如新的硬件加速器、云计算）的使用对于计算化学界仍然很重要。我们提出了 TeraChem Cloud，这是一种高性能计算服务（HPCS），可在传统的 HPC 集群和基于云的硬件上提供按需电子结构计算。该框架使用现成的 Web 技术和容器化设计，具有极高的可扩展性和便携性。在 HPCS 模型中，用户可以在笔记本电脑上的交互式环境中快速开发新的方法和算法，同时允许 TeraChem Cloud 将计算分布到所有可用的资源上。这种方法极大地提高了硬件加速器（如图形处理单元（GPU））的可访问性，并为开发新方法提供了更大的灵活性，因为更多的电子结构软件包被集成到框架中作为替代后端。成本效益分析表明，传统节点是长期最具成本效益的解决方案，但商业云提供商提供具有竞争力价格的前沿硬件，用于短期大规模计算。我们通过进行几个展示性计算来证明 TeraChem Cloud 框架的强大功能，包括在中等大小的有机分子上生成 30 万个密度泛函理论能量和梯度评估，以及在 LH2 中的 B800-B850 天线复合物上再现 300 fs 的非绝热动力学，后者的演示使用了大约 50 个 Tesla V100 GPU 在商业云环境中进行，耗时约 8 小时，成本约为 1250 美元。
