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

GPU Acceleration of Image Convolution using Spatially-varying Kernel

Image subtraction in astronomy is a tool for transient object discovery such as asteroids, extra-solar planets and supernovae. To match point spread functions (PSFs) between images of the same field taken at different times a convolution technique is used. Particularly suitable for large-scale images is a computationally intensive spatially-varying kernel. The underlying algorithm is inherently massively parallel due to unique kernel generation at every pixel location. The spatially-varying kernel cannot be efficiently computed through the Convolution Theorem, and thus does not lend itself to acceleration by Fast Fourier Transform (FFT). This work presents results of accelerated implementation of the spatially-varying kernel image convolution in multi-cores with OpenMP and graphic processing units (GPUs). Typical speedups over ANSI-C were a factor of 50 and a factor of 1000 over the initial IDL implementation, demonstrating that the techniques are a practical and high impact path to terabyte-per-night image pipelines and petascale processing.Comment: 4 pages. Accepted to IEEE-ICIP 201

Hardware acceleration of reaction-diffusion systems:a guide to optimisation of pattern formation algorithms using OpenACC

Reaction Diffusion Systems (RDS) have widespread applications in computational ecology, biology, computer graphics and the visual arts. For the former applications a major barrier to the development of effective simulation models is their computational complexity - it takes a great deal of processing power to simulate enough replicates such that reliable conclusions can be drawn. Optimizing the computation is thus highly desirable in order to obtain more results with less resources. Existing optimizations of RDS tend to be low-level and GPGPU based. Here we apply the higher-level OpenACC framework to two case studies: a simple RDS to learn the ‘workings’ of OpenACC and a more realistic and complex example. Our results show that simple parallelization directives and minimal data transfer can produce a useful performance improvement. The relative simplicity of porting OpenACC code between heterogeneous hardware is a key benefit to the scientific computing community in terms of speed-up and portability

A performance focused, development friendly and model aided parallelization strategy for scientific applications

The amelioration of high performance computing platforms has provided unprecedented computing power with the evolution of multi-core CPUs, massively parallel architectures such as General Purpose Graphics Processing Units (GPGPUs) and Many Integrated Core (MIC) architectures such as Intel\u27s Xeon phi coprocessor. However, it is a great challenge to leverage capabilities of such advanced supercomputing hardware, as it requires efficient and effective parallelization of scientific applications. This task is difficult mainly due to complexity of scientific algorithms coupled with the variety of available hardware and disparate programming models. To address the aforementioned challenges, this thesis presents a parallelization strategy to accelerate scientific applications that maximizes the opportunities of achieving speedup while minimizing the development efforts. Parallelization is a three step process (1) choose a compatible combination of architecture and parallel programming language, (2) translate base code/algorithm to a parallel language and (3) optimize and tune the application. In this research, a quantitative comparison of run time for various implementations of k-means algorithm, is used to establish that native languages (OpenMP, MPI, CUDA) perform better on respective architectures as opposed to vendor-neutral languages such as OpenCL. A qualitative model is used to select an optimal architecture for a given application by aligning the capabilities of accelerators with characteristics of the application. Once the optimal architecture is chosen, the corresponding native language is employed. This approach provides the best performance with reasonable accuracy (78%) of predicting a fitting combination, while eliminating the need for exploring different architectures individually. It reduces the required development efforts considerably as the application need not be re-written in multiple languages. The focus can be solely on optimization and tuning to achieve the best performance on available architectures with minimized investment in terms of cost and efforts. To verify the prediction accuracy of the qualitative model, the OpenDwarfs benchmark suite, which implements the Berkeley\u27s dwarfs in OpenCL, is used. A dwarf is an algorithmic method that captures a pattern of computation and communication. For the purpose of this research, the focus is on 9 application from various algorithmic domains that cover the seven dwarfs of symbolic computation, which were identified by Phillip Colella, as omnipresent in scientific and engineering applications. To validate the parallelization strategy collectively, a case study is undertaken. This case study involves parallelization of the Lower Upper Decomposition for the Gaussian Elimination algorithm from the linear algebra domain, using conventional trial and error methods as well as the proposed \u27Architecture First, Language Later\u27\u27 strategy. The development efforts incurred are contrasted for both methods. The aforesaid proposed strategy is observed to reduce the development efforts by an average of 50%