Hydra: A Parallel Adaptive Grid Code

We describe the first parallel implementation of an adaptive particle-particle, particle-mesh code with smoothed particle hydrodynamics. Parallelisation of the serial code, ``Hydra'', is achieved by using CRAFT, a Cray proprietary language which allows rapid implementation of a serial code on a parallel machine by allowing global addressing of distributed memory. The collisionless variant of the code has already completed several 16.8 million particle cosmological simulations on a 128 processor Cray T3D whilst the full hydrodynamic code has completed several 4.2 million particle combined gas and dark matter runs. The efficiency of the code now allows parameter-space explorations to be performed routinely using $64^3$ particles of each species. A complete run including gas cooling, from high redshift to the present epoch requires approximately 10 hours on 64 processors. In this paper we present implementation details and results of the performance and scalability of the CRAFT version of Hydra under varying degrees of particle clustering.Comment: 23 pages, LaTex plus encapsulated figure

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

A pilgrimage to gravity on GPUs

In this short review we present the developments over the last 5 decades that have led to the use of Graphics Processing Units (GPUs) for astrophysical simulations. Since the introduction of NVIDIA's Compute Unified Device Architecture (CUDA) in 2007 the GPU has become a valuable tool for N-body simulations and is so popular these days that almost all papers about high precision N-body simulations use methods that are accelerated by GPUs. With the GPU hardware becoming more advanced and being used for more advanced algorithms like gravitational tree-codes we see a bright future for GPU like hardware in computational astrophysics.Comment: To appear in: European Physical Journal "Special Topics" : "Computer Simulations on Graphics Processing Units" . 18 pages, 8 figure

Preparing HPC Applications for the Exascale Era: A Decoupling Strategy

Production-quality parallel applications are often a mixture of diverse operations, such as computation- and communication-intensive, regular and irregular, tightly coupled and loosely linked operations. In conventional construction of parallel applications, each process performs all the operations, which might result inefficient and seriously limit scalability, especially at large scale. We propose a decoupling strategy to improve the scalability of applications running on large-scale systems. Our strategy separates application operations onto groups of processes and enables a dataflow processing paradigm among the groups. This mechanism is effective in reducing the impact of load imbalance and increases the parallel efficiency by pipelining multiple operations. We provide a proof-of-concept implementation using MPI, the de-facto programming system on current supercomputers. We demonstrate the effectiveness of this strategy by decoupling the reduce, particle communication, halo exchange and I/O operations in a set of scientific and data-analytics applications. A performance evaluation on 8,192 processes of a Cray XC40 supercomputer shows that the proposed approach can achieve up to 4x performance improvement.Comment: The 46th International Conference on Parallel Processing (ICPP-2017

Reducing memory requirements for large size LBM simulations on GPUs

The scientific community in its never-ending road of larger and more efficient computational resources is in need of more efficient implementations that can adapt efficiently on the current parallel platforms. Graphics processing units are an appropriate platform that cover some of these demands. This architecture presents a high performance with a reduced cost and an efficient power consumption. However, the memory capacity in these devices is reduced and so expensive memory transfers are necessary to deal with big problems. Today, the lattice-Boltzmann method (LBM) has positioned as an efficient approach for Computational Fluid Dynamics simulations. Despite this method is particularly amenable to be efficiently parallelized, it is in need of a considerable memory capacity, which is the consequence of a dramatic fall in performance when dealing with large simulations. In this work, we propose some initiatives to minimize such demand of memory, which allows us to execute bigger simulations on the same platform without additional memory transfers, keeping a high performance. In particular, we present 2 new implementations, LBM-Ghost and LBM-Swap, which are deeply analyzed, presenting the pros and cons of each of them.This project was funded by the Spanish Ministry of Economy and Competitiveness (MINECO): BCAM Severo Ochoa accreditation SEV-2013-0323, MTM2013-40824, Computación de Altas Prestaciones VII TIN2015-65316-P, by the Basque Excellence Research Center (BERC 2014-2017) pro- gram by the Basque Government, and by the Departament d' Innovació, Universitats i Empresa de la Generalitat de Catalunya, under project MPEXPAR: Models de Programació i Entorns d' Execució Paral·lels (2014-SGR-1051). We also thank the support of the computing facilities of Extremadura Research Centre for Advanced Technologies (CETA-CIEMAT) and NVIDIA GPU Research Center program for the provided resources, as well as the support of NVIDIA through the BSC/UPC NVIDIA GPU Center of Excellence.Peer ReviewedPostprint (author's final draft

An Efficient Cell List Implementation for Monte Carlo Simulation on GPUs

Maximizing the performance potential of the modern day GPU architecture requires judicious utilization of available parallel resources. Although dramatic reductions can often be obtained through straightforward mappings, further performance improvements often require algorithmic redesigns to more closely exploit the target architecture. In this paper, we focus on efficient molecular simulations for the GPU and propose a novel cell list algorithm that better utilizes its parallel resources. Our goal is an efficient GPU implementation of large-scale Monte Carlo simulations for the grand canonical ensemble. This is a particularly challenging application because there is inherently less computation and parallelism than in similar applications with molecular dynamics. Consistent with the results of prior researchers, our simulation results show traditional cell list implementations for Monte Carlo simulations of molecular systems offer effectively no performance improvement for small systems [5, 14], even when porting to the GPU. However for larger systems, the cell list implementation offers significant gains in performance. Furthermore, our novel cell list approach results in better performance for all problem sizes when compared with other GPU implementations with or without cell lists.Comment: 30 page

An investigation of the performance portability of OpenCL

This paper reports on the development of an MPI/OpenCL implementation of LU, an application-level benchmark from the NAS Parallel Benchmark Suite. An account of the design decisions addressed during the development of this code is presented, demonstrating the importance of memory arrangement and work-item/work-group distribution strategies when applications are deployed on different device types. The resulting platform-agnostic, single source application is benchmarked on a number of different architectures, and is shown to be 1.3–1.5× slower than native FORTRAN 77 or CUDA implementations on a single node and 1.3–3.1× slower on multiple nodes. We also explore the potential performance gains of OpenCL’s device fissioning capability, demonstrating up to a 3× speed-up over our original OpenCL implementation