Mixing multi-core CPUs and GPUs for scientific simulation software

Recent technological and economic developments have led to widespread availability of multi-core CPUs and specialist accelerator processors such as graphical processing units (GPUs). The accelerated computational performance possible from these devices can be very high for some applications paradigms. Software languages and systems such as NVIDIA's CUDA and Khronos consortium's open compute language (OpenCL) support a number of individual parallel application programming paradigms. To scale up the performance of some complex systems simulations, a hybrid of multi-core CPUs for coarse-grained parallelism and very many core GPUs for data parallelism is necessary. We describe our use of hybrid applica- tions using threading approaches and multi-core CPUs to control independent GPU devices. We present speed-up data and discuss multi-threading software issues for the applications level programmer and o er some suggested areas for language development and integration between coarse-grained and ne-grained multi-thread systems. We discuss results from three common simulation algorithmic areas including: partial di erential equations; graph cluster metric calculations and random number generation. We report on programming experiences and selected performance for these algorithms on: single and multiple GPUs; multi-core CPUs; a CellBE; and using OpenCL. We discuss programmer usability issues and the outlook and trends in multi-core programming for scienti c applications developers

MECA: A Multi-agent Environment for Cognitive Agents

Many fully functional multi-agent systems have been developed and put to use over the past twenty years, but few of them have been developed to succesfully facilitate social research through the use of social agents. There are three important difficulties that must be dealt with to successfully create a social system for use in social research. First, the system must have an adaptable agent framework that can successfully make intuitive and deliberative decisions much like a human participant would. Secondly, the system must have a robust architecture that not only ensures its functioning no matter the simulation, but also provides an easily understood interface that researchers can interact with while running their simulations. Finally, the system must be effectively distributed to handle the necessary number of agents that social research requires to obtain meaningful results. This paper presents our work on creating a multi-agent simulation for social agents that overcomes these three difficulties

Many-Task Computing and Blue Waters

This report discusses many-task computing (MTC) generically and in the context of the proposed Blue Waters systems, which is planned to be the largest NSF-funded supercomputer when it begins production use in 2012. The aim of this report is to inform the BW project about MTC, including understanding aspects of MTC applications that can be used to characterize the domain and understanding the implications of these aspects to middleware and policies. Many MTC applications do not neatly fit the stereotypes of high-performance computing (HPC) or high-throughput computing (HTC) applications. Like HTC applications, by definition MTC applications are structured as graphs of discrete tasks, with explicit input and output dependencies forming the graph edges. However, MTC applications have significant features that distinguish them from typical HTC applications. In particular, different engineering constraints for hardware and software must be met in order to support these applications. HTC applications have traditionally run on platforms such as grids and clusters, through either workflow systems or parallel programming systems. MTC applications, in contrast, will often demand a short time to solution, may be communication intensive or data intensive, and may comprise very short tasks. Therefore, hardware and software for MTC must be engineered to support the additional communication and I/O and must minimize task dispatch overheads. The hardware of large-scale HPC systems, with its high degree of parallelism and support for intensive communication, is well suited for MTC applications. However, HPC systems often lack a dynamic resource-provisioning feature, are not ideal for task communication via the file system, and have an I/O system that is not optimized for MTC-style applications. Hence, additional software support is likely to be required to gain full benefit from the HPC hardware

CaloGAN: Simulating 3D High Energy Particle Showers in Multi-Layer Electromagnetic Calorimeters with Generative Adversarial Networks

The precise modeling of subatomic particle interactions and propagation through matter is paramount for the advancement of nuclear and particle physics searches and precision measurements. The most computationally expensive step in the simulation pipeline of a typical experiment at the Large Hadron Collider (LHC) is the detailed modeling of the full complexity of physics processes that govern the motion and evolution of particle showers inside calorimeters. We introduce \textsc{CaloGAN}, a new fast simulation technique based on generative adversarial networks (GANs). We apply these neural networks to the modeling of electromagnetic showers in a longitudinally segmented calorimeter, and achieve speedup factors comparable to or better than existing full simulation techniques on CPU ($100\times$-$1000\times$) and even faster on GPU (up to $\sim10^5\times$). There are still challenges for achieving precision across the entire phase space, but our solution can reproduce a variety of geometric shower shape properties of photons, positrons and charged pions. This represents a significant stepping stone toward a full neural network-based detector simulation that could save significant computing time and enable many analyses now and in the future.Comment: 14 pages, 4 tables, 13 figures; version accepted by Physical Review D (PRD

Event-Driven Network Model for Space Mission Optimization with High-Thrust and Low-Thrust Spacecraft

Numerous high-thrust and low-thrust space propulsion technologies have been developed in the recent years with the goal of expanding space exploration capabilities; however, designing and optimizing a multi-mission campaign with both high-thrust and low-thrust propulsion options are challenging due to the coupling between logistics mission design and trajectory evaluation. Specifically, this computational burden arises because the deliverable mass fraction (i.e., final-to-initial mass ratio) and time of flight for low-thrust trajectories can can vary with the payload mass; thus, these trajectory metrics cannot be evaluated separately from the campaign-level mission design. To tackle this challenge, this paper develops a novel event-driven space logistics network optimization approach using mixed-integer linear programming for space campaign design. An example case of optimally designing a cislunar propellant supply chain to support multiple lunar surface access missions is used to demonstrate this new space logistics framework. The results are compared with an existing stochastic combinatorial formulation developed for incorporating low-thrust propulsion into space logistics design; our new approach provides superior results in terms of cost as well as utilization of the vehicle fleet. The event-driven space logistics network optimization method developed in this paper can trade off cost, time, and technology in an automated manner to optimally design space mission campaigns.Comment: 38 pages; 11 figures; Journal of Spacecraft and Rockets (Accepted); previous version presented at the AAS/AIAA Astrodynamics Specialist Conference, 201

Parallelizing Navier-Stokes Computations on a Variety of Architectural Platforms

We study the computational, communication, and scalability characteristics of a Computational Fluid Dynamics application, which solves the time accurate flow field of a jet using the compressible Navier-Stokes equations, on a variety of parallel architectural platforms. The platforms chosen for this study are a cluster of workstations (the LACE experimental testbed at NASA Lewis), a shared memory multiprocessor (the Cray YMP), distributed memory multiprocessors with different topologies-the IBM SP and the Cray T3D. We investigate the impact of various networks, connecting the cluster of workstations, on the performance of the application and the overheads induced by popular message passing libraries used for parallelization. The work also highlights the importance of matching the memory bandwidth to the processor speed for good single processor performance. By studying the performance of an application on a variety of architectures, we are able to point out the strengths and weaknesses of each of the example computing platforms

Artificial intelligence approaches for materials-by-design of energetic materials: state-of-the-art, challenges, and future directions

Artificial intelligence (AI) is rapidly emerging as an enabling tool for solving various complex materials design problems. This paper aims to review recent advances in AI-driven materials-by-design and their applications to energetic materials (EM). Trained with data from numerical simulations and/or physical experiments, AI models can assimilate trends and patterns within the design parameter space, identify optimal material designs (micro-morphologies, combinations of materials in composites, etc.), and point to designs with superior/targeted property and performance metrics. We review approaches focusing on such capabilities with respect to the three main stages of materials-by-design, namely representation learning of microstructure morphology (i.e., shape descriptors), structure-property-performance (S-P-P) linkage estimation, and optimization/design exploration. We provide a perspective view of these methods in terms of their potential, practicality, and efficacy towards the realization of materials-by-design. Specifically, methods in the literature are evaluated in terms of their capacity to learn from a small/limited number of data, computational complexity, generalizability/scalability to other material species and operating conditions, interpretability of the model predictions, and the burden of supervision/data annotation. Finally, we suggest a few promising future research directions for EM materials-by-design, such as meta-learning, active learning, Bayesian learning, and semi-/weakly-supervised learning, to bridge the gap between machine learning research and EM research