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Multi-messenger astrophysics is a fast-growing, interdisciplinary field that combines data, which vary in volume and speed of data processing, from many different instruments that probe the Universe using different cosmic messengers: electromagnetic waves, cosmic rays, gravitational waves and neutrinos. In this Expert Recommendation, we review the key challenges of real-time observations of gravitational wave sources and their electromagnetic and astroparticle counterparts, and make a number of recommendations to maximize their potential for scientific discovery. These recommendations refer to the design of scalable and computationally efficient machine learning algorithms; the cyber-infrastructure to numerically simulate astrophysical sources, and to process and interpret multi-messenger astrophysics data; the management of gravitational wave detections to trigger real-time alerts for electromagnetic and astroparticle follow-ups; a vision to harness future developments of machine learning and cyber-infrastructure resources to cope with the big-data requirements; and the need to build a community of experts to realize the goals of multi-messenger astrophysics., Comment: Invited Expert Recommendation for Nature Reviews Physics. The art work produced by E. A. Huerta and Shawn Rosofsky for this article was used by Carl Conway to design the cover of the October 2019 issue of Nature Reviews Physics

This report provides an overview of recent work that harnesses the Big Data Revolution and Large Scale Computing to address grand computational challenges in Multi-Messenger Astrophysics, with a particular emphasis on real-time discovery campaigns. Acknowledging the transdisciplinary nature of Multi-Messenger Astrophysics, this document has been prepared by members of the physics, astronomy, computer science, data science, software and cyberinfrastructure communities who attended the NSF-, DOE- and NVIDIA-funded "Deep Learning for Multi-Messenger Astrophysics: Real-time Discovery at Scale" workshop, hosted at the National Center for Supercomputing Applications, October 17-19, 2018. Highlights of this report include unanimous agreement that it is critical to accelerate the development and deployment of novel, signal-processing algorithms that use the synergy between artificial intelligence (AI) and high performance computing to maximize the potential for scientific discovery with Multi-Messenger Astrophysics. We discuss key aspects to realize this endeavor, namely (i) the design and exploitation of scalable and computationally efficient AI algorithms for Multi-Messenger Astrophysics; (ii) cyberinfrastructure requirements to numerically simulate astrophysical sources, and to process and interpret Multi-Messenger Astrophysics data; (iii) management of gravitational wave detections and triggers to enable electromagnetic and astro-particle follow-ups; (iv) a vision to harness future developments of machine and deep learning and cyberinfrastructure resources to cope with the scale of discovery in the Big Data Era; (v) and the need to build a community that brings domain experts together with data scientists on equal footing to maximize and accelerate discovery in the nascent field of Multi-Messenger Astrophysics., Comment: 15 pages, no figures. White paper based on the "Deep Learning for Multi-Messenger Astrophysics: Real-time Discovery at Scale" workshop, hosted at NCSA, October 17-19, 2018 http://www.ncsa.illinois.edu/Conferences/DeepLearningLSST/

This is the final report on reproducibility@xsede, a one-day workshop held in conjunction with XSEDE14, the annual conference of the Extreme Science and Engineering Discovery Environment (XSEDE). The workshop's discussion-oriented agenda focused on reproducibility in large-scale computational research. Two important themes capture the spirit of the workshop submissions and discussions: (1) organizational stakeholders, especially supercomputer centers, are in a unique position to promote, enable, and support reproducible research; and (2) individual researchers should conduct each experiment as though someone will replicate that experiment. Participants documented numerous issues, questions, technologies, practices, and potentially promising initiatives emerging from the discussion, but also highlighted four areas of particular interest to XSEDE: (1) documentation and training that promotes reproducible research; (2) system-level tools that provide build- and run-time information at the level of the individual job; (3) the need to model best practices in research collaborations involving XSEDE staff; and (4) continued work on gateways and related technologies. In addition, an intriguing question emerged from the day's interactions: would there be value in establishing an annual award for excellence in reproducible research?

When simulating the inspiral and coalescence of a binary black-hole system, special care needs to be taken in handling the singularities. Two main techniques are used in numerical-relativity simulations: A first and more traditional one ``excises'' a spatial neighbourhood of the singularity from the numerical grid on each spacelike hypersurface. A second and more recent one, instead, begins with a ``puncture'' solution and then evolves the full 3-metric, including the singular point. In the continuum limit, excision is justified by the light-cone structure of the Einstein equations and, in practice, can give accurate numerical solutions when suitable discretizations are used. However, because the field variables are non-differentiable at the puncture, there is no proof that the moving-punctures technique is correct, particularly in the discrete case. To investigate this question we use both techniques to evolve a binary system of equal-mass non-spinning black holes. We compare the evolution of two curvature 4-scalars with proper time along the invariantly-defined worldline midway between the two black holes, using Richardson extrapolation to reduce the influence of finite-difference truncation errors. We find that the excision and moving-punctures evolutions produce the same invariants along that worldline, and thus the same spacetimes throughout that worldline's causal past. This provides convincing evidence that moving-punctures are indeed equivalent to moving black holes., Comment: 4 pages, 3 eps color figures; v2 = major revisions to introduction & conclusions based on referee comments, but no change in analysis or results

The ability to harness heterogeneous, dynamically available "Grid" resources is attractive to typically resource-starved computational scientists and engineers, as in principle it can increase, by significant factors, the number of cycles that can be delivered to applications. However, new adaptive application structures and dynamic runtime system mechanisms are required if we are to operate effectively in Grid environments. In order to explore some of these issues in a practical setting, we are developing an experimental framework, called Cactus, that incorporates both adaptive application structures for dealing with changing resource characteristics and adaptive resource selection mechanisms that allow applications to change their resource allocations (e.g., via migration) when performance falls outside specified limits. We describe here the adaptive resource selection mechanisms and describe how they are used to achieve automatic application migration to "better" resources following performance degradation. Our results provide insights into the architectural structures required to support adaptive resource selection. In addition, we suggest that this "Cactus Worm" is an interesting challenge problem for Grid computing., Comment: 14 pages, 5 figures, to be published in International Journal of Supercomputing Applications

The causal structure of Einstein's evolution equations is considered. We show that in general they can be written as a first order system of balance laws for any choice of slicing or shift. We also show how certain terms in the evolution equations, that can lead to numerical inaccuracies, can be eliminated by using the Hamiltonian constraint. Furthermore, we show that the entire system is hyperbolic when the time coordinate is chosen in an invariant algebraic way, and for any fixed choice of the shift. This is achieved by using the momentum constraints in such as way that no additional space or time derivatives of the equations need to be computed. The slicings that allow hyperbolicity in this formulation belong to a large class, including harmonic, maximal, and many others that have been commonly used in numerical relativity. We provide details of some of the advanced numerical methods that this formulation of the equations allows, and we also discuss certain advantages that a hyperbolic formulation provides when treating boundary conditions., Comment: To appear in Phys. Rev. D

A benchmark problem for numerical relativity has been the head-on collision of two black holes starting from the ``Misner initial data,'' a closed form momentarily stationary solution to the constraint equations with an adjustable closeness parameter $\mu_0$. We show here how an eclectic mixture of approximation methods can provide both an efficient means of determining the time development of the initial data and a good understanding of the physics of the problem. When the Misner data is chosen to correspond to holes initially very close together, a common horizon surrounds both holes and the geometry exterior to the horizon can be treated as a non-spherical perturbation of a single Schwarzschild hole. When the holes are initially well separated the problem can be treated with a different approximation scheme, ``the particle-membrane method.'' For all initial separations, numerical relativity is in principle applicable, but is costly and of uncertain accuracy. We present here a comparison of the different approaches. We compare waveforms, for $\ell=2$ and $\ell=4$ radiation, for different values of $\mu_0$, from the three different approaches to the problem., Comment: 21 Pages, RevTeX, 25 figures included with epsf, Postscript file available at http://jean-luc.ncsa.uiuc.edu/Papers/price94b/price94b.html