We present the extension of the Tinker-HP package (Lagard\`ere et al., Chem. Sci., 2018,9, 956-972) to the use of Graphics Processing Unit (GPU) cards to accelerate molecular dynamics simulations using polarizable many-body force fields. The new high-performance module allows for an efficient use of single- and multi-GPU architectures ranging from research laboratories to modern pre-exascale supercomputer centers. After detailing an analysis of our general scalable strategy that relies on OpenACC and CUDA, we discuss the various capabilities of the package. Among them, the multi-precision possibilities of the code are discussed. If an efficient double precision implementation is provided to preserve the possibility of fast reference computations, we show that a lower precision arithmetic is preferred providing a similar accuracy for molecular dynamics while exhibiting superior performances. As Tinker-HP is mainly dedicated to accelerate simulations using new generation point dipole polarizable force field, we focus our study on the implementation of the AMOEBA model and provide illustrative benchmarks of the code for single- and multi-cards simulations on large biosystems encompassing up to millions of atoms.The new code strongly reduces time to solution and offers the best performances ever obtained using the AMOEBA polarizable force field. Perspectives toward the strong-scaling performance of our multi-node massive parallelization strategy, unsupervised adaptive sampling and large scale applicability of the Tinker-HP code in biophysics are discussed. The present software has been released in phase advance on GitHub in link with the High Performance Computing community COVID-19 research efforts and is free for Academics (see https://github.com/TinkerTools/tinker-hp).

中文翻译：

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Tinker-HP：使用 GPU 和多 GPU 系统加速具有高级点偶极极化力场的大型复杂系统的分子动力学模拟

我们介绍了 Tinker-HP 包（Lagard\`ere 等人，Chem. Sci.，2018,9, 956-972）的扩展，以使用图形处理单元 (GPU) 卡来加速使用可极化的分子动力学模拟多体力场。新的高性能模块允许有效使用单 GPU 和多 GPU 架构，范围从研究实验室到现代前百亿亿级超级计算机中心。在详细分析了我们依赖 OpenACC 和 CUDA 的一般可扩展策略之后，我们讨论了该包的各种功能。其中，讨论了代码的多精度可能性。如果提供有效的双精度实现来保留快速参考计算的可能性，我们表明，较低精度的算法是首选，为分子动力学提供类似的精度，同时表现出卓越的性能。由于 Tinker-HP 主要致力于使用新一代点偶极极化力场加速模拟，因此我们将研究重点放在 AMOEBA 模型的实现上，并为大型生物系统的单卡和多卡模拟提供说明性基准，包括数百万个原子。新代码大大缩短了求解时间，并提供了使用 AMOEBA 极化力场获得的最佳性能。讨论了我们的多节点大规模并行化策略的强扩展性能、无监督自适应采样和 Tinker-HP 代码在生物物理学中的大规模适用性的观点。