Developing performance-portable molecular dynamics kernels in Open CL

This paper investigates the development of a molecular dynamics code that is highly portable between architectures. Using OpenCL, we develop an implementation of Sandia’s miniMD benchmark that achieves good levels of performance across a wide range of hardware: CPUs, discrete GPUs and integrated GPUs. We demonstrate that the performance bottlenecks of miniMD’s short-range force calculation kernel are the same across these architectures, and detail a number of platform- agnostic optimisations that improve its performance by at least 2x on all hardware considered. Our complete code is shown to be 1.7x faster than the original miniMD, and at most 2x slower than implementations individually hand-tuned for a specific architecture

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

Mashing load balancing algorithm to boost hybrid kernels in molecular dynamics simulations

The path to the efficient exploitation of molecular dynamics simulators is strongly driven by the increasingly intensive use of accelerators. However, they suffer performance portability issues, making it necessary both to achieve technological combinations that allow taking advantage of each programming model and device, and to define more effective load distribution strategies that consider the simulation conditions. In this work, a new load balancing algorithm is presented, together with a set of optimizations to support hybrid co-execution in a runtime system for heterogeneous computing. The new extended design enables the exploitation of custom kernels and acceleration technologies altogether, being encapsulated for the rest of the runtime and its scheduling system. With this support, Mash algorithm allows to simultaneously leverage different workload distribution strategies, benefiting from the most advantageous one per device and technology. Experiments show that these proposals achieve an efficiency close to 0.90 and an energy efficiency improvement around 1.80 over the original optimized version.This work has been supported by the Spanish Ministry of Education (FPU16/03299 grant), the Spanish Science and Technology Commission under contract PID2019-105660RB-C22 and performed under the Project HPC-EUROPA3 (INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action (H2020). The author gratefully acknowledges the support of the SPMT group, part of HLRS

Optimización del rendimiento y la eficiencia energética en sistemas masivamente paralelos

RESUMEN Los sistemas heterogéneos son cada vez más relevantes, debido a sus capacidades de rendimiento y eficiencia energética, estando presentes en todo tipo de plataformas de cómputo, desde dispositivos embebidos y servidores, hasta nodos HPC de grandes centros de datos. Su complejidad hace que sean habitualmente usados bajo el paradigma de tareas y el modelo de programación host-device. Esto penaliza fuertemente el aprovechamiento de los aceleradores y el consumo energético del sistema, además de dificultar la adaptación de las aplicaciones. La co-ejecución permite que todos los dispositivos cooperen para computar el mismo problema, consumiendo menos tiempo y energía. No obstante, los programadores deben encargarse de toda la gestión de los dispositivos, la distribución de la carga y la portabilidad del código entre sistemas, complicando notablemente su programación. Esta tesis ofrece contribuciones para mejorar el rendimiento y la eficiencia energética en estos sistemas masivamente paralelos. Se realizan propuestas que abordan objetivos generalmente contrapuestos: se mejora la usabilidad y la programabilidad, a la vez que se garantiza una mayor abstracción y extensibilidad del sistema, y al mismo tiempo se aumenta el rendimiento, la escalabilidad y la eficiencia energética. Para ello, se proponen dos motores de ejecución con enfoques completamente distintos. EngineCL, centrado en OpenCL y con una API de alto nivel, favorece la máxima compatibilidad entre todo tipo de dispositivos y proporciona un sistema modular extensible. Su versatilidad permite adaptarlo a entornos para los que no fue concebido, como aplicaciones con ejecuciones restringidas por tiempo o simuladores HPC de dinámica molecular, como el utilizado en un centro de investigación internacional. Considerando las tendencias industriales y enfatizando la aplicabilidad profesional, CoexecutorRuntime proporciona un sistema flexible centrado en C++/SYCL que dota de soporte a la co-ejecución a la tecnología oneAPI. Este runtime acerca a los programadores al dominio del problema, posibilitando la explotación de estrategias dinámicas adaptativas que mejoran la eficiencia en todo tipo de aplicaciones.ABSTRACT Heterogeneous systems are becoming increasingly relevant, due to their performance and energy efficiency capabilities, being present in all types of computing platforms, from embedded devices and servers to HPC nodes in large data centers. Their complexity implies that they are usually used under the task paradigm and the host-device programming model. This strongly penalizes accelerator utilization and system energy consumption, as well as making it difficult to adapt applications. Co-execution allows all devices to simultaneously compute the same problem, cooperating to consume less time and energy. However, programmers must handle all device management, workload distribution and code portability between systems, significantly complicating their programming. This thesis offers contributions to improve performance and energy efficiency in these massively parallel systems. The proposals address the following generally conflicting objectives: usability and programmability are improved, while ensuring enhanced system abstraction and extensibility, and at the same time performance, scalability and energy efficiency are increased. To achieve this, two runtime systems with completely different approaches are proposed. EngineCL, focused on OpenCL and with a high-level API, provides an extensible modular system and favors maximum compatibility between all types of devices. Its versatility allows it to be adapted to environments for which it was not originally designed, including applications with time-constrained executions or molecular dynamics HPC simulators, such as the one used in an international research center. Considering industrial trends and emphasizing professional applicability, CoexecutorRuntime provides a flexible C++/SYCL-based system that provides co-execution support for oneAPI technology. This runtime brings programmers closer to the problem domain, enabling the exploitation of dynamic adaptive strategies that improve efficiency in all types of applications.Funding: This PhD has been supported by the Spanish Ministry of Education (FPU16/03299 grant), the Spanish Science and Technology Commission under contracts TIN2016-76635-C2-2-R and PID2019-105660RB-C22. This work has also been partially supported by the Mont-Blanc 3: European Scalable and Power Efficient HPC Platform based on Low-Power Embedded Technology project (G.A. No. 671697) from the European Union’s Horizon 2020 Research and Innovation Programme (H2020 Programme). Some activities have also been funded by the Spanish Science and Technology Commission under contract TIN2016-81840-REDT (CAPAP-H6 network). The Integration II: Hybrid programming models of Chapter 4 has been partially performed under the Project HPC-EUROPA3 (INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action under the H2020 Programme. In particular, the author gratefully acknowledges the support of the SPMT Department of the High Performance Computing Center Stuttgart (HLRS)

Assessing Opportunities of SYCL and Intel oneAPI for Biological Sequence Alignment

Background and objectives. The computational biology area is growing up over the years. The interest in researching and developing computational tools for the acquisition, storage, organization, analysis, and visualization of biological data generates the need to create new hardware architectures and new software tools that allow processing big data in acceptable times. In this sense, heterogeneous computing takes an important role in providing solutions but at the same time generates new challenges for developers in relation to the impossibility of porting source code between different architectures. Methods. Intel has recently introduced oneAPI, a new unified programming environment that allows code developed in the SYCL-based Data Parallel C++ (DPC++) language to be run on different devices such as CPUs, GPUs, and FPGAs, among others. Due to the large amount of CUDA software in the field of bioinformatics, this paper presents the migration process of the SW\# suite, a biological sequence alignment tool developed in CUDA, to DPC++ through the oneAPI compatibility tool dpc (recently renowned as SYCLomatic). Results. SW\# has been completely migrated with a small programmer intervention in terms of hand-coding. Moreover, it has been possible to port the migrated code between different architectures (considering different target platforms and vendors), with no noticeable performance degradation. Conclusions. The SYCLomatic tool presented a great performance-portability rate. SYCL and Intel oneAPI can offer attractive opportunities for the Bioinformatics community, especially considering the vast existence of CUDA-based legacy codes

Evaluating the performance of legacy applications on emerging parallel architectures

The gap between a supercomputer's theoretical maximum (\peak") oatingpoint performance and that actually achieved by applications has grown wider over time. Today, a typical scientific application achieves only 5{20% of any given machine's peak processing capability, and this gap leaves room for significant improvements in execution times. This problem is most pronounced for modern \accelerator" architectures { collections of hundreds of simple, low-clocked cores capable of executing the same instruction on dozens of pieces of data simultaneously. This is a significant change from the low number of high-clocked cores found in traditional CPUs, and effective utilisation of accelerators typically requires extensive code and algorithmic changes. In many cases, the best way in which to map a parallel workload to these new architectures is unclear. The principle focus of the work presented in this thesis is the evaluation of emerging parallel architectures (specifically, modern CPUs, GPUs and Intel MIC) for two benchmark codes { the LU benchmark from the NAS Parallel Benchmark Suite and Sandia's miniMD benchmark { which exhibit complex parallel behaviours that are representative of many scientific applications. Using combinations of low-level intrinsic functions, OpenMP, CUDA and MPI, we demonstrate performance improvements of up to 7x for these workloads. We also detail a code development methodology that permits application developers to target multiple architecture types without maintaining completely separate implementations for each platform. Using OpenCL, we develop performance portable implementations of the LU and miniMD benchmarks that are faster than the original codes, and at most 2x slower than versions highly-tuned for particular hardware. Finally, we demonstrate the importance of evaluating architectures at scale (as opposed to on single nodes) through performance modelling techniques, highlighting the problems associated with strong-scaling on emerging accelerator architectures

Towards Energy Efficiency in Heterogeneous Processors: Findings on Virtual Screening Methods

The integration of the latest breakthroughs in computational modeling and high performance computing (HPC) has leveraged advances in the fields of healthcare and drug discovery, among others. By integrating all these developments together, scientists are creating new exciting personal therapeutic strategies for living longer that were unimaginable not that long ago. However, we are witnessing the biggest revolution in HPC in the last decade. Several graphics processing unit architectures have established their niche in the HPC arena but at the expense of an excessive power and heat. A solution for this important problem is based on heterogeneity. In this paper, we analyze power consumption on heterogeneous systems, benchmarking a bioinformatics kernel within the framework of virtual screening methods. Cores and frequencies are tuned to further improve the performance or energy efficiency on those architectures. Our experimental results show that targeted low‐cost systems are the lowest power consumption platforms, although the most energy efficient platform and the best suited for performance improvement is the Kepler GK110 graphics processing unit from Nvidia by using compute unified device architecture. Finally, the open computing language version of virtual screening shows a remarkable performance penalty compared with its compute unified device architecture counterpart.Ingeniería, Industria y Construcció