ASCR/HEP Exascale Requirements Review Report

This draft report summarizes and details the findings, results, and recommendations derived from the ASCR/HEP Exascale Requirements Review meeting held in June, 2015. The main conclusions are as follows. 1) Larger, more capable computing and data facilities are needed to support HEP science goals in all three frontiers: Energy, Intensity, and Cosmic. The expected scale of the demand at the 2025 timescale is at least two orders of magnitude -- and in some cases greater -- than that available currently. 2) The growth rate of data produced by simulations is overwhelming the current ability, of both facilities and researchers, to store and analyze it. Additional resources and new techniques for data analysis are urgently needed. 3) Data rates and volumes from HEP experimental facilities are also straining the ability to store and analyze large and complex data volumes. Appropriately configured leadership-class facilities can play a transformational role in enabling scientific discovery from these datasets. 4) A close integration of HPC simulation and data analysis will aid greatly in interpreting results from HEP experiments. Such an integration will minimize data movement and facilitate interdependent workflows. 5) Long-range planning between HEP and ASCR will be required to meet HEP's research needs. To best use ASCR HPC resources the experimental HEP program needs a) an established long-term plan for access to ASCR computational and data resources, b) an ability to map workflows onto HPC resources, c) the ability for ASCR facilities to accommodate workflows run by collaborations that can have thousands of individual members, d) to transition codes to the next-generation HPC platforms that will be available at ASCR facilities, e) to build up and train a workforce capable of developing and using simulations and analysis to support HEP scientific research on next-generation systems.Comment: 77 pages, 13 Figures; draft report, subject to further revisio

Large Eddy Simulations of gaseous flames in gas turbine combustion chambers

Recent developments in numerical schemes, turbulent combustion models and the regular increase of computing power allow Large Eddy Simulation (LES) to be applied to real industrial burners. In this paper, two types of LES in complex geometry combustors and of specific interest for aeronautical gas turbine burners are reviewed: (1) laboratory-scale combustors, without compressor or turbine, in which advanced measurements are possible and (2) combustion chambers of existing engines operated in realistic operating conditions. Laboratory-scale burners are designed to assess modeling and funda- mental flow aspects in controlled configurations. They are necessary to gauge LES strategies and identify potential limitations. In specific circumstances, they even offer near model-free or DNS-like LES computations. LES in real engines illustrate the potential of the approach in the context of industrial burners but are more difficult to validate due to the limited set of available measurements. Usual approaches for turbulence and combustion sub-grid models including chemistry modeling are first recalled. Limiting cases and range of validity of the models are specifically recalled before a discussion on the numerical breakthrough which have allowed LES to be applied to these complex cases. Specific issues linked to real gas turbine chambers are discussed: multi-perforation, complex acoustic impedances at inlet and outlet, annular chambers.. Examples are provided for mean flow predictions (velocity, temperature and species) as well as unsteady mechanisms (quenching, ignition, combustion instabil- ities). Finally, potential perspectives are proposed to further improve the use of LES for real gas turbine combustor designs

Reactive Programming of Simulations in Physics

We consider the Reactive Programming (RP) approach to simulate physical systems. The choice of RP is motivated by the fact that RP genuinely offers logical parallelism, instantaneously broadcast events, and dynamic creation/destruction of parallel components and events. To illustrate our approach, we consider the implementation of a system of Molecular Dynamics, in the context of Java with the Java3D library for 3D visualisation

Status and Future Perspectives for Lattice Gauge Theory Calculations to the Exascale and Beyond

In this and a set of companion whitepapers, the USQCD Collaboration lays out a program of science and computing for lattice gauge theory. These whitepapers describe how calculation using lattice QCD (and other gauge theories) can aid the interpretation of ongoing and upcoming experiments in particle and nuclear physics, as well as inspire new ones.Comment: 44 pages. 1 of USQCD whitepapers

The Scalability-Efficiency/Maintainability-Portability Trade-off in Simulation Software Engineering: Examples and a Preliminary Systematic Literature Review

Large-scale simulations play a central role in science and the industry. Several challenges occur when building simulation software, because simulations require complex software developed in a dynamic construction process. That is why simulation software engineering (SSE) is emerging lately as a research focus. The dichotomous trade-off between scalability and efficiency (SE) on the one hand and maintainability and portability (MP) on the other hand is one of the core challenges. We report on the SE/MP trade-off in the context of an ongoing systematic literature review (SLR). After characterizing the issue of the SE/MP trade-off using two examples from our own research, we (1) review the 33 identified articles that assess the trade-off, (2) summarize the proposed solutions for the trade-off, and (3) discuss the findings for SSE and future work. Overall, we see evidence for the SE/MP trade-off and first solution approaches. However, a strong empirical foundation has yet to be established; general quantitative metrics and methods supporting software developers in addressing the trade-off have to be developed. We foresee considerable future work in SSE across scientific communities.Comment: 9 pages, 2 figures. Accepted for presentation at the Fourth International Workshop on Software Engineering for High Performance Computing in Computational Science and Engineering (SEHPCCSE 2016