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Unix (ˈjuːnᵻks; trademarked as UNIX) is a family of multitasking, multi-user computer operating systems that derive from the original AT&T Unix, whose development started in 1969 at the Bell Labs research center by Ken Thompson, Dennis Ritchie, and others. Initially intended for use inside the Bell System, AT&T licensed Unix to outside parties in the late 1970s, leading to a variety of both academic and commercial Unix variants from vendors including University of California, Berkeley (BSD), Microsoft (Xenix), Sun Microsystems (SunOS/Solaris), HP/HPE (HP-UX), and IBM (AIX). In the early 1990s, AT&T sold its rights in Unix to Novell, which then sold the UNIX trademark to The Open Group, an industry consortium founded in 1996. The Open Group allows the use of the mark for certified operating systems that comply with the Single UNIX Specification (SUS). Unix systems are characterized by a modular design that is sometimes called the "Unix philosophy". According to thi

Deployment of job priority mechanisms in the Italian Cloud of the ATLAS experiment

Alessandro Barchiesi, Simone Campana

An optimized use of the Grid computing resources in the ATLAS experiment requires the enforcement of a mechanism of job priorities and of resource sharing among the different activities inside the ATLAS VO. This mechanism has been implemented through the VOViews publication in the information system and the fair share implementation per UNIX group in the batch system. The VOView concept consists of publishing resource information, such as running and waiting jobs, as a function of VO groups and roles. The ATLAS Italian Cloud is composed of the CNAF Tier1 and Roma Tier2, with farms based on the LSF batch system, and the Tier2s of Frascati, Milano and Napoli based on PBS/Torque. In this paper we describe how test and deployment of the job priorities has been performed in the cloud, where the VOMS-based regional group /atlas/it has been created. We show that the VOViews are published and correctly managed by the WMS and that the resources allocated to generic VO users, users with production role and users of the /atlas/it group correspond to the defined share. © 2010 IOP Publishing Ltd.

2010

BOLTZWANN: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

Boris Kozinsky, Nicola Marzari, Giovanni Pizzi

We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite system are solved in the constant relaxation-time approximation and band energies and band derivatives are obtained via Wannier interpolations. Thanks to the exponential localization of the Wannier functions obtained, very high accuracy in the Brillouin zone integrals can be achieved with very moderate computational costs. Moreover, the analytical expression for the band derivatives in the Wannier basis resolves any issues that may occur when evaluating derivatives near band crossings. The code is tested on binary and ternary skutterudites CoSb3 and CoGe3/2 S-3/2. Program summary Program title: BoltzWann Catalogue identifier: AEQX_v1_0 Program summaiy URL: http://cpc.cs.qub.ac.uk/summaries/AEQX_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 710 810 No. of bytes in distributed program, including test data, etc.: 8 337 000 Distribution format: tar.gz Programming language: Fortran 90. Computer: Any architecture with a Fortran 90 compiler. Operating system: Linux, Windows, Solaris, AIX, Tru64 Unix, OSX. Has the code been vectorized or parallelized?: Yes. RAM: The example requires approximately 10 MB. Classification: 7.3, 7.9. External routines: BLAS and LAPACK (available on http://www.netlib.org/); MPI libraries (optional) for parallel execution Nature of problem: Obtain electronic and thermoelectric transport properties for crystals. Solution method: The Boltzmann transport equations in the constant relaxation-time approximation are used. These equations require the integration of the band velocities over all the Brillouin zone; this is done numerically on a sufficiently dense k grid. Band energies and band derivatives are obtained by interpolation using the maximally-localized Wannier functions basis obtained with a preliminary run of the Wannier90 code. Unusual features: The maximally-localized Wannier functions interpolation scheme allows the use of analytical formulas (instead of finite-difference methods) to obtain the band derivatives. Additional comments: This is a package that is tightly integrated with the Wannier90 code (http://www.wannier.org). The Wannier90 code is included in the distribution package. Running time: The example runs (in its serial version) in less than 2 min. (C) 2013 Elsevier B.V. All rights reserved.

Elsevier Science Bv2014

wannier90: A tool for obtaining maximally-localised Wannier functions

Nicola Marzari

We present wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWF in real space. This is done in the space of unitary matrices that describe rotations of the Bloch bands at each k-point. As a result, wannier90 is independent of the basis set used in the underlying calculation to obtain the Bloch states. Therefore, it may be interfaced straightforwardly to any electronic structure code. The locality of MLWF can be exploited to compute band-structure, density of states and Fermi surfaces at modest computational cost. Furthermore, wannier90 is able to output MLWF for visualisation and other post-processing purposes. Wannier functions are already used in a wide variety of applications. These include analysis of chemical bonding in real space; calculation of dielectric properties via the modem theory of polarisation; and as an accurate and minimal basis set in the construction of model Hamiltonians for large-scale systems, in linear-scaling quantum Monte Carlo calculations, and for efficient computation of material properties, such as the anomalous Hall coefficient. wannier90 is freely available under the GNU General Public License from http://www.wannier.org/. Program summary Program title: wannier90 Catalogue identifier: AEAK_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEAK_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 556 495 No. of bytes in distributed program, including test data, etc.: 5 709 419 Distribution format: tar.gz Programming language: Fortran 90, perl Computer: any architecture with a Fortran 90 compiler Operating system: Linux, Windows, Solaris, AIX, Tru64 Unix, OSX RAM: 10 MB Word size: 32 or 64 Classification: 7.3 External routines: BLAS (http://www/netlib.oi-g/blas). LAPACK (http://www.netlib.org/lapack). Both available under open-source licenses. Nature of problem: Obtaining maximally-localised Wannier functions from a set of Bloch energy bands that may or may not be entangled. Solution method: In the case of entangled bands, the optimally-connected subspace of interest is determined by minimising a functional which measures the subspace dispersion across the Brillouin zone. The maximally-localised Wannier functions within this subspace are obtained by subsequent minimisation of a functional that represents the total spread of the Wannier functions in real space. For the case of isolated energy bands only the second step of the procedure is required. Unusual features: Simple and user-friendly input system. Wannier functions and interpolated band structure output in a variety of file formats for visualisation. Running time: Test cases take 1 minute. References: [1] N. Marzari, D. Vanderbilt, Maximally localized generalized Wannier functions for composite energy bands, Phys. Rev. B 56 (1997) 12847. [2] I. Souza, N. Marzari, D. Vanderbilt, Maximally localized Wannier functions for entangled energy bands, Phys. Rev. B 65 (2001) 035109. (C) 2007 Elsevier B.V. All rights reserved.