Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments---including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers---is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.Comment: Major revision, to appear in SIAM Revie

From Social Simulation to Integrative System Design

As the recent financial crisis showed, today there is a strong need to gain "ecological perspective" of all relevant interactions in socio-economic-techno-environmental systems. For this, we suggested to set-up a network of Centers for integrative systems design, which shall be able to run all potentially relevant scenarios, identify causality chains, explore feedback and cascading effects for a number of model variants, and determine the reliability of their implications (given the validity of the underlying models). They will be able to detect possible negative side effect of policy decisions, before they occur. The Centers belonging to this network of Integrative Systems Design Centers would be focused on a particular field, but they would be part of an attempt to eventually cover all relevant areas of society and economy and integrate them within a "Living Earth Simulator". The results of all research activities of such Centers would be turned into informative input for political Decision Arenas. For example, Crisis Observatories (for financial instabilities, shortages of resources, environmental change, conflict, spreading of diseases, etc.) would be connected with such Decision Arenas for the purpose of visualization, in order to make complex interdependencies understandable to scientists, decision-makers, and the general public.Comment: 34 pages, Visioneer White Paper, see http://www.visioneer.ethz.c

Integrating supercomputing clusters into education: a case study in biotechnology

The integration of a Supercomputer in the educational process improves student’s technological skills. The aim of the paper is to study the interaction between sci-ence, technology, engineering, and mathematics (STEM) and non-STEM subjects for developing a course of study related to Supercomputing training. We propose a flowchart of the process to improve the performance of students attending courses related to Supercomputing. As a final result, this study highlights the analysis of the information obtained by the use of HPC infrastructures in courses implemented in higher education through a questionnaire that provides useful information about their attitudes, beliefs and evaluations. The results help us to understand how the collaboration between institutions enhances outcomes in the education context. The conclusion provides a description of the resources needed for the improvement of Supercomputing Education (SE), proposing future research directions. 2018-1-ES01-KA201-05093SIComisión EuropeaMinisterio de Ciencia e InnovaciónMinisterio de Economía y CompetitividadFundación Centro de Supercomputación de Castilla y Leó

The Dark Energy Survey Data Management System

The Dark Energy Survey collaboration will study cosmic acceleration with a 5000 deg2 griZY survey in the southern sky over 525 nights from 2011-2016. The DES data management (DESDM) system will be used to process and archive these data and the resulting science ready data products. The DESDM system consists of an integrated archive, a processing framework, an ensemble of astronomy codes and a data access framework. We are developing the DESDM system for operation in the high performance computing (HPC) environments at NCSA and Fermilab. Operating the DESDM system in an HPC environment offers both speed and flexibility. We will employ it for our regular nightly processing needs, and for more compute-intensive tasks such as large scale image coaddition campaigns, extraction of weak lensing shear from the full survey dataset, and massive seasonal reprocessing of the DES data. Data products will be available to the Collaboration and later to the public through a virtual-observatory compatible web portal. Our approach leverages investments in publicly available HPC systems, greatly reducing hardware and maintenance costs to the project, which must deploy and maintain only the storage, database platforms and orchestration and web portal nodes that are specific to DESDM. In Fall 2007, we tested the current DESDM system on both simulated and real survey data. We used Teragrid to process 10 simulated DES nights (3TB of raw data), ingesting and calibrating approximately 250 million objects into the DES Archive database. We also used DESDM to process and calibrate over 50 nights of survey data acquired with the Mosaic2 camera. Comparison to truth tables in the case of the simulated data and internal crosschecks in the case of the real data indicate that astrometric and photometric data quality is excellent.Comment: To be published in the proceedings of the SPIE conference on Astronomical Instrumentation (held in Marseille in June 2008). This preprint is made available with the permission of SPIE. Further information together with preprint containing full quality images is available at http://desweb.cosmology.uiuc.edu/wik

Towards Exascale Scientific Metadata Management

Advances in technology and computing hardware are enabling scientists from all areas of science to produce massive amounts of data using large-scale simulations or observational facilities. In this era of data deluge, effective coordination between the data production and the analysis phases hinges on the availability of metadata that describe the scientific datasets. Existing workflow engines have been capturing a limited form of metadata to provide provenance information about the identity and lineage of the data. However, much of the data produced by simulations, experiments, and analyses still need to be annotated manually in an ad hoc manner by domain scientists. Systematic and transparent acquisition of rich metadata becomes a crucial prerequisite to sustain and accelerate the pace of scientific innovation. Yet, ubiquitous and domain-agnostic metadata management infrastructure that can meet the demands of extreme-scale science is notable by its absence. To address this gap in scientific data management research and practice, we present our vision for an integrated approach that (1) automatically captures and manipulates information-rich metadata while the data is being produced or analyzed and (2) stores metadata within each dataset to permeate metadata-oblivious processes and to query metadata through established and standardized data access interfaces. We motivate the need for the proposed integrated approach using applications from plasma physics, climate modeling and neuroscience, and then discuss research challenges and possible solutions

Workshop proceedings: Information Systems for Space Astrophysics in the 21st Century, volume 1

The Astrophysical Information Systems Workshop was one of the three Integrated Technology Planning workshops. Its objectives were to develop an understanding of future mission requirements for information systems, the potential role of technology in meeting these requirements, and the areas in which NASA investment might have the greatest impact. Workshop participants were briefed on the astrophysical mission set with an emphasis on those missions that drive information systems technology, the existing NASA space-science operations infrastructure, and the ongoing and planned NASA information systems technology programs. Program plans and recommendations were prepared in five technical areas: Mission Planning and Operations; Space-Borne Data Processing; Space-to-Earth Communications; Science Data Systems; and Data Analysis, Integration, and Visualization