Mixing multi-core CPUs and GPUs for scientific simulation software

Recent technological and economic developments have led to widespread availability of multi-core CPUs and specialist accelerator processors such as graphical processing units (GPUs). The accelerated computational performance possible from these devices can be very high for some applications paradigms. Software languages and systems such as NVIDIA's CUDA and Khronos consortium's open compute language (OpenCL) support a number of individual parallel application programming paradigms. To scale up the performance of some complex systems simulations, a hybrid of multi-core CPUs for coarse-grained parallelism and very many core GPUs for data parallelism is necessary. We describe our use of hybrid applica- tions using threading approaches and multi-core CPUs to control independent GPU devices. We present speed-up data and discuss multi-threading software issues for the applications level programmer and o er some suggested areas for language development and integration between coarse-grained and ne-grained multi-thread systems. We discuss results from three common simulation algorithmic areas including: partial di erential equations; graph cluster metric calculations and random number generation. We report on programming experiences and selected performance for these algorithms on: single and multiple GPUs; multi-core CPUs; a CellBE; and using OpenCL. We discuss programmer usability issues and the outlook and trends in multi-core programming for scienti c applications developers

Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS

GROMACS is a widely used package for biomolecular simulation, and over the last two decades it has evolved from small-scale efficiency to advanced heterogeneous acceleration and multi-level parallelism targeting some of the largest supercomputers in the world. Here, we describe some of the ways we have been able to realize this through the use of parallelization on all levels, combined with a constant focus on absolute performance. Release 4.6 of GROMACS uses SIMD acceleration on a wide range of architectures, GPU offloading acceleration, and both OpenMP and MPI parallelism within and between nodes, respectively. The recent work on acceleration made it necessary to revisit the fundamental algorithms of molecular simulation, including the concept of neighborsearching, and we discuss the present and future challenges we see for exascale simulation - in particular a very fine-grained task parallelism. We also discuss the software management, code peer review and continuous integration testing required for a project of this complexity.Comment: EASC 2014 conference proceedin

Scalable Distributed DNN Training using TensorFlow and CUDA-Aware MPI: Characterization, Designs, and Performance Evaluation

TensorFlow has been the most widely adopted Machine/Deep Learning framework. However, little exists in the literature that provides a thorough understanding of the capabilities which TensorFlow offers for the distributed training of large ML/DL models that need computation and communication at scale. Most commonly used distributed training approaches for TF can be categorized as follows: 1) Google Remote Procedure Call (gRPC), 2) gRPC+X: X=(InfiniBand Verbs, Message Passing Interface, and GPUDirect RDMA), and 3) No-gRPC: Baidu Allreduce with MPI, Horovod with MPI, and Horovod with NVIDIA NCCL. In this paper, we provide an in-depth performance characterization and analysis of these distributed training approaches on various GPU clusters including the Piz Daint system (6 on Top500). We perform experiments to gain novel insights along the following vectors: 1) Application-level scalability of DNN training, 2) Effect of Batch Size on scaling efficiency, 3) Impact of the MPI library used for no-gRPC approaches, and 4) Type and size of DNN architectures. Based on these experiments, we present two key insights: 1) Overall, No-gRPC designs achieve better performance compared to gRPC-based approaches for most configurations, and 2) The performance of No-gRPC is heavily influenced by the gradient aggregation using Allreduce. Finally, we propose a truly CUDA-Aware MPI Allreduce design that exploits CUDA kernels and pointer caching to perform large reductions efficiently. Our proposed designs offer 5-17X better performance than NCCL2 for small and medium messages, and reduces latency by 29% for large messages. The proposed optimizations help Horovod-MPI to achieve approximately 90% scaling efficiency for ResNet-50 training on 64 GPUs. Further, Horovod-MPI achieves 1.8X and 3.2X higher throughput than the native gRPC method for ResNet-50 and MobileNet, respectively, on the Piz Daint cluster.Comment: 10 pages, 9 figures, submitted to IEEE IPDPS 2019 for peer-revie

Toward Performance-Portable PETSc for GPU-based Exascale Systems

The Portable Extensible Toolkit for Scientific computation (PETSc) library delivers scalable solvers for nonlinear time-dependent differential and algebraic equations and for numerical optimization.The PETSc design for performance portability addresses fundamental GPU accelerator challenges and stresses flexibility and extensibility by separating the programming model used by the application from that used by the library, and it enables application developers to use their preferred programming model, such as Kokkos, RAJA, SYCL, HIP, CUDA, or OpenCL, on upcoming exascale systems. A blueprint for using GPUs from PETSc-based codes is provided, and case studies emphasize the flexibility and high performance achieved on current GPU-based systems.Comment: 15 pages, 10 figures, 2 table