Adaptive GPU-accelerated force calculation for interactive rigid molecular docking using haptics

Molecular docking systems model and simulate in silico the interactions of intermolecular binding. Haptics-assisted docking enables the user to interact with the simulation via their sense of touch but a stringent time constraint on the computation of forces is imposed due to the sensitivity of the human haptic system. To simulate high fidelity smooth and stable feedback the haptic feedback loop should run at rates of 500 Hz to 1 kHz. We present an adaptive force calculation approach that can be executed in parallel on a wide range of Graphics Processing Units (GPUs) for interactive haptics-assisted docking with wider applicability to molecular simulations. Prior to the interactive session either a regular grid or an octree is selected according to the available GPU memory to determine the set of interatomic interactions within a cutoff distance. The total force is then calculated from this set. The approach can achieve force updates in less than 2 ms for molecular structures comprising hundreds of thousands of atoms each, with performance improvements of up to 90 times the speed of current CPU-based force calculation approaches used in interactive docking. Furthermore, it overcomes several computational limitations of previous approaches such as pre-computed force grids, and could potentially be used to model receptor flexibility at haptic refresh rates

High-level programming of stencil computations on multi-GPU systems using the SkelCL library

The implementation of stencil computations on modern, massively parallel systems with GPUs and other accelerators currently relies on manually-tuned coding using low-level approaches like OpenCL and CUDA. This makes development of stencil applications a complex, time-consuming, and error-prone task. We describe how stencil computations can be programmed in our SkelCL approach that combines high-level programming abstractions with competitive performance on multi-GPU systems. SkelCL extends the OpenCL standard by three high-level features: 1) pre-implemented parallel patterns (a.k.a. skeletons); 2) container data types for vectors and matrices; 3) automatic data (re)distribution mechanism. We introduce two new SkelCL skeletons which specifically target stencil computations – MapOverlap and Stencil – and we describe their use for particular application examples, discuss their efficient parallel implementation, and report experimental results on systems with multiple GPUs. Our evaluation of three real-world applications shows that stencil code written with SkelCL is considerably shorter and offers competitive performance to hand-tuned OpenCL code

dOpenCL: Towards a Uniform Programming Approach for Distributed Heterogeneous Multi-/Many-Core Systems

Modern computer systems are becoming increasingly heterogeneous by comprising multi-core CPUs, GPUs, and other accelerators. Current programming approaches for such systems usually require the application developer to use a combination of several programming models (e. g., MPI with OpenCL or CUDA) in order to exploit the full compute capability of a system. In this paper, we present dOpenCL (Distributed OpenCL) – a uniform approach to programming distributed heterogeneous systems with accelerators. dOpenCL extends the OpenCL standard, such that arbitrary computing devices installed on any node of a distributed system can be used together within a single application. dOpenCL allows moving data and program code to these devices in a transparent, portable manner. Since dOpenCL is designed as a fully-fledged implementation of the OpenCL API, it allows running existing OpenCL applications in a heterogeneous distributed environment without any modifications. We describe in detail the mechanisms that are required to implement OpenCL for distributed systems, including a device management mechanism for running multiple applications concurrently. Using three application studies, we compare the performance of dOpenCL with MPI+OpenCL and a standard OpenCL implementation

Machine Learning Based Auto-tuning for Enhanced OpenCL Performance Portability

Heterogeneous computing, which combines devices with different architectures, is rising in popularity, and promises increased performance combined with reduced energy consumption. OpenCL has been proposed as a standard for programing such systems, and offers functional portability. It does, however, suffer from poor performance portability, code tuned for one device must be re-tuned to achieve good performance on another device. In this paper, we use machine learning-based auto-tuning to address this problem. Benchmarks are run on a random subset of the entire tuning parameter configuration space, and the results are used to build an artificial neural network based model. The model can then be used to find interesting parts of the parameter space for further search. We evaluate our method with different benchmarks, on several devices, including an Intel i7 3770 CPU, an Nvidia K40 GPU and an AMD Radeon HD 7970 GPU. Our model achieves a mean relative error as low as 6.1%, and is able to find configurations as little as 1.3% worse than the global minimum.Comment: This is a pre-print version an article to be published in the Proceedings of the 2015 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW). For personal use onl

Dwarfs on Accelerators: Enhancing OpenCL Benchmarking for Heterogeneous Computing Architectures

For reasons of both performance and energy efficiency, high-performance computing (HPC) hardware is becoming increasingly heterogeneous. The OpenCL framework supports portable programming across a wide range of computing devices and is gaining influence in programming next-generation accelerators. To characterize the performance of these devices across a range of applications requires a diverse, portable and configurable benchmark suite, and OpenCL is an attractive programming model for this purpose. We present an extended and enhanced version of the OpenDwarfs OpenCL benchmark suite, with a strong focus placed on the robustness of applications, curation of additional benchmarks with an increased emphasis on correctness of results and choice of problem size. Preliminary results and analysis are reported for eight benchmark codes on a diverse set of architectures -- three Intel CPUs, five Nvidia GPUs, six AMD GPUs and a Xeon Phi.Comment: 10 pages, 5 figure

Architecture-Aware Optimization on a 1600-core Graphics Processor

The graphics processing unit (GPU) continues to make significant strides as an accelerator in commodity cluster computing for high-performance computing (HPC). For example, three of the top five fastest supercomputers in the world, as ranked by the TOP500, employ GPUs as accelerators. Despite this increasing interest in GPUs, however, optimizing the performance of a GPU-accelerated compute node requires deep technical knowledge of the underlying architecture. Although significant literature exists on how to optimize GPU performance on the more mature NVIDIA CUDA architecture, the converse is true for OpenCL on the AMD GPU. Consequently, we present and evaluate architecture-aware optimizations for the AMD GPU. The most prominent optimizations include (i) explicit use of registers, (ii) use of vector types, (iii) removal of branches, and (iv) use of image memory for global data. We demonstrate the efficacy of our AMD GPU optimizations by applying each optimization in isolation as well as in concert to a large-scale, molecular modeling application called GEM. Via these AMD-specific GPU optimizations, the AMD Radeon HD 5870 GPU delivers 65% better performance than with the wellknown NVIDIA-specific optimizations