A multiphysics and multiscale software environment for modeling astrophysical systems

We present MUSE, a software framework for combining existing computational tools for different astrophysical domains into a single multiphysics, multiscale application. MUSE facilitates the coupling of existing codes written in different languages by providing inter-language tools and by specifying an interface between each module and the framework that represents a balance between generality and computational efficiency. This approach allows scientists to use combinations of codes to solve highly-coupled problems without the need to write new codes for other domains or significantly alter their existing codes. MUSE currently incorporates the domains of stellar dynamics, stellar evolution and stellar hydrodynamics for studying generalized stellar systems. We have now reached a "Noah's Ark" milestone, with (at least) two available numerical solvers for each domain. MUSE can treat multi-scale and multi-physics systems in which the time- and size-scales are well separated, like simulating the evolution of planetary systems, small stellar associations, dense stellar clusters, galaxies and galactic nuclei. In this paper we describe three examples calculated using MUSE: the merger of two galaxies, the merger of two evolving stars, and a hybrid N-body simulation. In addition, we demonstrate an implementation of MUSE on a distributed computer which may also include special-purpose hardware, such as GRAPEs or GPUs, to accelerate computations. The current MUSE code base is publicly available as open source at http://muse.liComment: 24 pages, To appear in New Astronomy Source code available at http://muse.l

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

Distributed N-body Simulation on the Grid Using Dedicated Hardware

We present performance measurements of direct gravitational N -body simulation on the grid, with and without specialized (GRAPE-6) hardware. Our inter-continental virtual organization consists of three sites, one in Tokyo, one in Philadelphia and one in Amsterdam. We run simulations with up to 196608 particles for a variety of topologies. In many cases, high performance simulations over the entire planet are dominated by network bandwidth rather than latency. With this global grid of GRAPEs our calculation time remains dominated by communication over the entire range of N, which was limited due to the use of three sites. Increasing the number of particles will result in a more efficient execution. Based on these timings we construct and calibrate a model to predict the performance of our simulation on any grid infrastructure with or without GRAPE. We apply this model to predict the simulation performance on the Netherlands DAS-3 wide area computer. Equipping the DAS-3 with GRAPE-6Af hardware would achieve break-even between calculation and communication at a few million particles, resulting in a compute time of just over ten hours for 1 N -body time unit. Key words: high-performance computing, grid, N-body simulation, performance modellingComment: (in press) New Astronomy, 24 pages, 5 figure

Performance analysis of direct N-body algorithms for astrophysical simulations on distributed systems

We discuss the performance of direct summation codes used in the simulation of astrophysical stellar systems on highly distributed architectures. These codes compute the gravitational interaction among stars in an exact way and have an O(N^2) scaling with the number of particles. They can be applied to a variety of astrophysical problems, like the evolution of star clusters, the dynamics of black holes, the formation of planetary systems, and cosmological simulations. The simulation of realistic star clusters with sufficiently high accuracy cannot be performed on a single workstation but may be possible on parallel computers or grids. We have implemented two parallel schemes for a direct N-body code and we study their performance on general purpose parallel computers and large computational grids. We present the results of timing analyzes conducted on the different architectures and compare them with the predictions from theoretical models. We conclude that the simulation of star clusters with up to a million particles will be possible on large distributed computers in the next decade. Simulating entire galaxies however will in addition require new hybrid methods to speedup the calculation.Comment: 22 pages, 8 figures, accepted for publication in Parallel Computin

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.Comment: 36 pages, 5 figures, resubmitted to J.Phys.: Condens. Matte