XCBC and XNIT - tools for cluster implementation and management in research and training

The Extreme Science and Engineering Discovery Environment has created a suite of software designed to facilitate the local management of computer clusters for scientific research and integration of such clusters with the US open research national cyberinfrastructure. This suite of software is distributed in two ways. One distribution is called the XSEDE-compatible basic cluster (XCBC), a Rocks Roll that does an “all at once, from scratch” installation of core components. The other distribution is called the XSEDE National Integration Toolkit (XNIT), so that specific tools can be downloaded and installed in portions as appropriate on existing clusters. In this paper, we describe the software included in XCBC and XNIT, and examine the use of XCBC installed on the LittleFe cluster design created by the Earlham College Cluster Computing Group as a teaching tool to show the deployment of XCBC from Rocks. In addition, the demonstration of the commercial Limulus HPC200 Deskside Cluster solution is shown as a viable, off-the-shelf cluster that can be adapted to become an XSEDE-like cluster through the use of the XNIT repository. We demonstrate that both approaches to cluster management – use of SCBC to build clusters from scratch and use of XNIT to expand capabilities of existing clusters – aid cluster administrators in administering clusters that are valuable locally and facilitate integration and interoperability of campus clusters with national cyberinfrastructure. We also demonstrate that very economical clusters can be useful tools in education and research.This document was developed with support from National Science Foundation (NSF) grant OCI-1053575. The LittleFe project has been funded in part by a grant from Intel, Inc. to Charlie Peck as well as NSF grants 1258604 and ACI-1347089. This research has also been supported in part by the Indiana University Pervasive Technology Institute, which was established with a major grant from the Lilly Endowment, Inc

Modern quantum chemistry with [Open]Molcas

Artículo escrito por un elevado número de autores, sólo se referencian el que aparece en primer lugar, los autores pertenecientes a la UAM y el nombre del grupo de colaboración, si lo hubiereThe following article appeared in The Journal of Chemical Physics 152.21 (2020): 214117 and may be found at https://doi.org/10.1063/5.0004835MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree–Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive overview of the main features of the code, specifically reviewing the use of the code in previously reported chemical applications as well as more recent applications including the calculation of magnetic properties from optimized density matrix renormalization group wave functionsF.A. acknowledges financial support from the EU-H2020 research and innovation programme under Grant Agreement No. 654360 within the framework of the NFFA-Europe Transnational Access Activity. Part of this work was performed, thanks to computer resources provided by CINECA, under Project No. HPC-EUROPA3 (Grant No. INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action of the H2020 Programme. D.-C.S. and J.A. acknowledge support from the U.S. Department of Energy, Office of Basic Energy Sciences, Heavy Element Chemistry program, under Grant No. DE-SC0001136. S.B. acknowledges support from the Swiss National Science Foundation (Grant No. P2SKP2_184034). A.B. is grateful for support from ETH Zurich (ETH Fellowship No. FEL-49 18-1). M.R. acknowledges support from the Swiss National Science Foundation (Project No. 200021_182400). L.D.V., L.P.-G., and M.Ol. acknowledge a MIUR (Ministero dell’Istruzione, dell’Università e della Ricerca) grant “Dipartimento di Eccellenza 2018-2022.” M.Ol. acknowledges NSF Grant No. CHE-CLP-1710191. M.D. and M.L. acknowledges support from the Olle Engkvist Foundation. E.D.L. and V.V. acknowledge computational resources provided by SNIC through LUNARC and NSC. T.B.P. acknowledges support from the Research Council of Norway through its Centres of Excellence scheme, Project No. 262695, and through Research Grant No. 240698. K.P. acknowledges financial support from KU Leuven through Grant No. C14/15/052. L.S. acknowledges financial support from Ministerio de Economía y Competitividad, Spain (Dirección General de Investigación y Gestión del Plan Nacional de I+D+i, Grant No. MAT2017-83553- P). J.S.-M. acknowledges support from the EU-H2020 Marie Curie Actions (AttoDNA, FP8-MSCA-IF, Grant No. 747662). I.S. gratefully acknowledges funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant No. 678169 PhotoMutant). L.U. and X.G. gratefully acknowledge scientific Grant Nos. R-143-000-A80- 114 and R-143-000-A65-133 from the National University of Singapore. Computational resources of the NSCC (ASPIRE-1, Grant No. 11001278) were used for this study

The Boston University Photonics Center annual report 2015-2016

This repository item contains an annual report that summarizes activities of the Boston University Photonics Center in the 2015-2016 academic year. The report provides quantitative and descriptive information regarding photonics programs in education, interdisciplinary research, business innovation, and technology development. The Boston University Photonics Center (BUPC) is an interdisciplinary hub for education, research, scholarship, innovation, and technology development associated with practical uses of light.This has been a good year for the Photonics Center. In the following pages, you will see that this year the Center’s faculty received prodigious honors and awards, generated more than 100 notable scholarly publications in the leading journals in our field, and attracted $18.9M in new research grants/contracts. Faculty and staff also expanded their efforts in education and training, and cooperated in supporting National Science Foundation sponsored Sites for Research Experiences for Undergraduates and for Research Experiences for Teachers. As a community, we emphasized the theme of “Frontiers in Plasmonics as Enabling Science in Photonics and Beyond” at our annual symposium, hosted by Bjoern Reinhard. We continued to support the National Photonics Initiative, and contributed as a cooperating site in the American Institute for Manufacturing Integrated Photonics (AIM Photonics) which began this year as a new photonics-themed node in the National Network of Manufacturing Institutes. Highlights of our research achievements for the year include an ambitious new DoD-sponsored grant for Development of Less Toxic Treatment Strategies for Metastatic and Drug Resistant Breast Cancer Using Noninvasive Optical Monitoring led by Professor Darren Roblyer, continued support of our NIH-sponsored, Center for Innovation in Point of Care Technologies for the Future of Cancer Care led by Professor Cathy Klapperich, and an exciting confluence of new grant awards in the area of Neurophotonics led by Professors Christopher Gabel, Timothy Gardner, Xue Han, Jerome Mertz, Siddharth Ramachandran, Jason Ritt, and John White. Neurophotonics is fast becoming a leading area of strength of the Photonics Center. The Industry/University Collaborative Research Center, which has become the centerpiece of our translational biophotonics program, continues to focus onadvancing the health care and medical device industries, and has entered its sixth year of operation with a strong record of achievement and with the support of an enthusiastic industrial membership base

Real-time simulation of light-driven spin chains on quantum computers

In this work, we study the real-time evolution of periodically driven (Floquet) systems on a quantum computer using IBM quantum devices. We consider a driven Landau-Zener model and compute the transition probability between the Floquet steady states as a function of time. We find that for this simple one-qubit model, Floquet states can develop in real time, as indicated by the transition probability between Floquet states. Next, we model light-driven spin chains and compute the time-dependent antiferromagnetic order parameter. We consider models arising from light coupling to the underlying electrons as well as those arising from light coupling to phonons. For the two-spin chains, the quantum devices yield time evolutions that match the effective Floquet Hamiltonian evolution for both models once readout error mitigation is included. For three-spin chains, zero-noise extrapolation yields a time dependence that follows the effective Floquet time evolution. Therefore, the current IBM quantum devices can provide information on the dynamics of small Floquet systems arising from light drives once error mitigation procedures are implemented.This research was primarily supported by the National Science Foundation through the Center for Dynamics and Control of Materials: an NSF MRSEC under Cooperative Agreement No. DMR-1720595, with additional support from Grants No. NSF DMR-1949701 and No. NSF DMR-2114825. M.R.-V. and N.A.S. were supported by LANL LDRD Pro- gram and by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, Condensed Matter Theory Program.Center for Dynamics and Control of Material

Invest to Save: Report and Recommendations of the NSF-DELOS Working Group on Digital Archiving and Preservation

Digital archiving and preservation are important areas for research and development, but there is no agreed upon set of priorities or coherent plan for research in this area. Research projects in this area tend to be small and driven by particular institutional problems or concerns. As a consequence, proposed solutions from experimental projects and prototypes tend not to scale to millions of digital objects, nor do the results from disparate projects readily build on each other. It is also unclear whether it is worthwhile to seek general solutions or whether different strategies are needed for different types of digital objects and collections. The lack of coordination in both research and development means that there are some areas where researchers are reinventing the wheel while other areas are neglected. Digital archiving and preservation is an area that will benefit from an exercise in analysis, priority setting, and planning for future research. The WG aims to survey current research activities, identify gaps, and develop a white paper proposing future research directions in the area of digital preservation. Some of the potential areas for research include repository architectures and inter-operability among digital archives; automated tools for capture, ingest, and normalization of digital objects; and harmonization of preservation formats and metadata. There can also be opportunities for development of commercial products in the areas of mass storage systems, repositories and repository management systems, and data management software and tools.

SOAR (Support Office for Aerogeophysical Research) Annual Report 1995/1996

The Support Office for Aerogeophysical Research (SOAR) was a facility of the National Science Foundation's Office of Polar Programs whose mission is to make airborne geophysical observations available to the broad research community of geology, glaciology and other sciences. The central office of the SOAR facility is located in Austin, Texas within the University of Texas Institute for Geophysics. Other institutions with significant responsibilities are the Lamont­ Doherty Earth Observatory of Columbia University and the Geophysics Branch of the U.S . Geological Survey. This report summarizes the goals and accomplishments of the SOAR facility during 1995/1996 and plans for the next year.National Science Foundation's Office of Polar ProgramsInstitute for Geophysic

Topic Similarity Networks: Visual Analytics for Large Document Sets

We investigate ways in which to improve the interpretability of LDA topic models by better analyzing and visualizing their outputs. We focus on examining what we refer to as topic similarity networks: graphs in which nodes represent latent topics in text collections and links represent similarity among topics. We describe efficient and effective approaches to both building and labeling such networks. Visualizations of topic models based on these networks are shown to be a powerful means of exploring, characterizing, and summarizing large collections of unstructured text documents. They help to "tease out" non-obvious connections among different sets of documents and provide insights into how topics form larger themes. We demonstrate the efficacy and practicality of these approaches through two case studies: 1) NSF grants for basic research spanning a 14 year period and 2) the entire English portion of Wikipedia.Comment: 9 pages; 2014 IEEE International Conference on Big Data (IEEE BigData 2014

NASA-universities relationships in aero/space engineering: A review of NASA's program

NASA is concerned about the health of aerospace engineering departments at U.S. universities. The number of advanced degrees in aerospace engineering has declined. There is concern that universities' facilities, research equipment, and instrumentation may be aging or outmoded and therefore affect the quality of research and education. NASA requested that the National Research Council's Aeronautics and Space Engineering Board (ASEB) review NASA's support of universities and make recommendations to improve the program's effectiveness