Design and optimization of a portable LQCD Monte Carlo code using OpenACC

The present panorama of HPC architectures is extremely heterogeneous, ranging from traditional multi-core CPU processors, supporting a wide class of applications but delivering moderate computing performance, to many-core GPUs, exploiting aggressive data-parallelism and delivering higher performances for streaming computing applications. In this scenario, code portability (and performance portability) become necessary for easy maintainability of applications; this is very relevant in scientific computing where code changes are very frequent, making it tedious and prone to error to keep different code versions aligned. In this work we present the design and optimization of a state-of-the-art production-level LQCD Monte Carlo application, using the directive-based OpenACC programming model. OpenACC abstracts parallel programming to a descriptive level, relieving programmers from specifying how codes should be mapped onto the target architecture. We describe the implementation of a code fully written in OpenACC, and show that we are able to target several different architectures, including state-of-the-art traditional CPUs and GPUs, with the same code. We also measure performance, evaluating the computing efficiency of our OpenACC code on several architectures, comparing with GPU-specific implementations and showing that a good level of performance-portability can be reached.Comment: 26 pages, 2 png figures, preprint of an article submitted for consideration in International Journal of Modern Physics

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

Evaluating kernels on Xeon Phi to accelerate Gysela application

This work describes the challenges presented by porting parts ofthe Gysela code to the Intel Xeon Phi coprocessor, as well as techniques used for optimization, vectorization and tuning that can be applied to other applications. We evaluate the performance of somegeneric micro-benchmark on Phi versus Intel Sandy Bridge. Several interpolation kernels useful for the Gysela application are analyzed and the performance are shown. Some memory-bound and compute-bound kernels are accelerated by a factor 2 on the Phi device compared to Sandy architecture. Nevertheless, it is hard, if not impossible, to reach a large fraction of the peek performance on the Phi device,especially for real-life applications as Gysela. A collateral benefit of this optimization and tuning work is that the execution time of Gysela (using 4D advections) has decreased on a standard architecture such as Intel Sandy Bridge.Comment: submitted to ESAIM proceedings for CEMRACS 2014 summer school version reviewe

An analysis of the feasibility and benefits of GPU/multicore acceleration of the Weather Research and Forecasting model

There is a growing need for ever more accurate climate and weather simulations to be delivered in shorter timescales, in particular, to guard against severe weather events such as hurricanes and heavy rainfall. Due to climate change, the severity and frequency of such events – and thus the economic impact – are set to rise dramatically. Hardware acceleration using graphics processing units (GPUs) or Field-Programmable Gate Arrays (FPGAs) could potentially result in much reduced run times or higher accuracy simulations. In this paper, we present the results of a study of the Weather Research and Forecasting (WRF) model undertaken in order to assess if GPU and multicore acceleration of this type of numerical weather prediction (NWP) code is both feasible and worthwhile. The focus of this paper is on acceleration of code running on a single compute node through offloading of parts of the code to an accelerator such as a GPU. The governing equations set of the WRF model is based on the compressible, non-hydrostatic atmospheric motion with multi-physics processes. We put this work into context by discussing its more general applicability to multi-physics fluid dynamics codes: in many fluid dynamics codes, the numerical schemes of the advection terms are based on finite differences between neighboring cells, similar to the WRF code. For fluid systems including multi-physics processes, there are many calls to these advection routines. This class of numerical codes will benefit from hardware acceleration. We studied the performance of the original code of the WRF model and proposed a simple model for comparing multicore CPU and GPU performance. Based on the results of extensive profiling of representative WRF runs, we focused on the acceleration of the scalar advection module. We discuss the implementation of this module as a data-parallel kernel in both OpenCL and OpenMP. We show that our data-parallel kernel version of the scalar advection module runs up to seven times faster on the GPU compared with the original code on the CPU. However, as the data transfer cost between GPU and CPU is very high (as shown by our analysis), there is only a small speed-up (two times) for the fully integrated code. We show that it would be possible to offset the data transfer cost through GPU acceleration of a larger portion of the dynamics code. In order to carry out this research, we also developed an extensible software system for integrating OpenCL code into large Fortran code bases such as WRF. This is one of the main contributions of our work. We discuss the system to show how it allows the replacement of the sections of the original codebase with their OpenCL counterparts with minimal changes – literally only a few lines – to the original code. Our final assessment is that, even with the current system architectures, accelerating WRF – and hence also other, similar types of multi-physics fluid dynamics codes – with a factor of up to five times is definitely an achievable goal. Accelerating multi-physics fluid dynamics codes including NWP codes is vital for its application to weather forecasting, environmental pollution warning, and emergency response to the dispersion of hazardous materials. Implementing hardware acceleration capability for fluid dynamics and NWP codes is a prerequisite for up-to-date and future computer architectures

Doctor of Philosophy

dissertationSparse matrix codes are found in numerous applications ranging from iterative numerical solvers to graph analytics. Achieving high performance on these codes has however been a significant challenge, mainly due to array access indirection, for example, of the form A[B[i]]. Indirect accesses make precise dependence analysis impossible at compile-time, and hence prevent many parallelizing and locality optimizing transformations from being applied. The expert user relies on manually written libraries to tailor the sparse code and data representations best suited to the target architecture from a general sparse matrix representation. However libraries have limited composability, address very specific optimization strategies, and have to be rewritten as new architectures emerge. In this dissertation, we explore the use of the inspector/executor methodology to accomplish the code and data transformations to tailor high performance sparse matrix representations. We devise and embed abstractions for such inspector/executor transformations within a compiler framework so that they can be composed with a rich set of existing polyhedral compiler transformations to derive complex transformation sequences for high performance. We demonstrate the automatic generation of inspector/executor code, which orchestrates code and data transformations to derive high performance representations for the Sparse Matrix Vector Multiply kernel in particular. We also show how the same transformations may be integrated into sparse matrix and graph applications such as Sparse Matrix Matrix Multiply and Stochastic Gradient Descent, respectively. The specific constraints of these applications, such as problem size and dependence structure, necessitate unique sparse matrix representations that can be realized using our transformations. Computations such as Gauss Seidel, with loop carried dependences at the outer most loop necessitate different strategies for high performance. Specifically, we organize the computation into level sets or wavefronts of irregular size, such that iterations of a wavefront may be scheduled in parallel but different wavefronts have to be synchronized. We demonstrate automatic code generation of high performance inspectors that do explicit dependence testing and level set construction at runtime, as well as high performance executors, which are the actual parallelized computations. For the above sparse matrix applications, we automatically generate inspector/executor code comparable in performance to manually tuned libraries