Implementation of best manufacturing practices using logic models and system dynamics: project design and project assessment views

In today’s global competitive environment, the need for continuous improvement is a matter of considerable importance within manufacturing enterprises. To this end, project managers, and managers in general, design and assess different projects with the purpose of achieving efficient processes, reducing costs and waste, increasing product and service quality, developing new products and services, enhancing customer relationship management, optimising enterprise resources, and so on. However, it is well-known that managing enterprise resources in order to accomplish effective completion of projects is a complex task to carry out. Furthermore, it has been recognised that the way staff actually understands the purpose of a project, the way they perform different project activities, and how they are able to influence project design and assessment are key factors for influencing the success of a project. This paper presents a systemic methodology to design and assess projects more effectively and efficiently based on program logic models and system dynamics with the aim of facilitating a clear understanding of the needs, purposes, goals, activities and tasks of a project among its stakeholders towards achieving success.     

A visual language for modeling multiple perspectives of business process compliance rules

A fundamental challenge for enterprises is to ensure compliance of their business processes with imposed compliance rules stemming from various sources, e.g., corporate guidelines, best practices, standards, and laws. In general, a compliance rule may refer to multiple process perspectives including control flow, time, data, resources, and interactions with business partners. On one hand, compliance rules should be comprehensible for domain experts who must define, verify, and apply them. On the other, these rules should have a precise semantics to avoid ambiguities and enable their automated processing. Providing a visual language is advantageous in this context as it allows hiding formal details and offering an intuitive way of modeling the compliance rules. However, existing visual languages for compliance rule modeling have focused on the control flow perspective so far, but lack proper support for the other process perspectives. To remedy this drawback, this paper introduces the extended Compliance Rule Graph language, which enables the visual modeling of compliance rules with the support of multiple perspectives. Overall, this language will foster the modeling and verification of compliance rules in practice.     

FLAME: a formal framework for the automated analysis of software product lines validated by automated specification testing

In a literature review on the last 20 years of automated analysis of feature models, the formalization of analysis operations was identified as the most relevant challenge in the field. This formalization could provide very valuable assets for tool developers such as a precise definition of the analysis operations and, what is more, a reference implementation, i.e., a trustworthy, not necessarily efficient implementation to compare different tools outputs. In this article, we present the FLAME framework as the result of facing this challenge. FLAME is a formal framework that can be used to formally specify not only feature models, but other variability modeling languages (VML s) as well. This reusability is achieved by its two-layered architecture. The abstract foundation layer is the bottom layer in which all VML-independent analysis operations and concepts are specified. On top of the foundation layer, a family of characteristic model layers—one for each VML to be formally specified—can be developed by redefining some abstract types and relations. The verification and validation of FLAME has followed a process in which formal verification has been performed traditionally by manual theorem proving, but validation has been performed by integrating our experience on metamorphic testing of variability analysis tools, something that has shown to be much more effective than manually designed test cases. To follow this automated, test-based validation approach, the specification of FLAME, written in Z, was translated into Prolog and 20,000 random tests were automatically generated and executed. Tests results helped to discover some inconsistencies not only in the formal specification, but also in the previous informal definitions of the analysis operations and in current analysis tools. After this process, the Prolog implementation of FLAME is being used as a reference implementation for some tool developers, some analysis operations have been formally specified for the first time with more generic semantics, and more VML s are being formally specified using FLAME.     

Physical ergonomic hazards in highway tunnel construction: overview from the Construction Occupational Health Program

This report provides an overview of physical ergonomic exposures in highway construction work across trades and major operations. For each operation, the observational method “PATH” (Posture, Activity, Tools and Handling) was used to estimate the percentage of time that workers spent in specific tasks and with exposure to awkward postures and load handling. The observations were carried out on 73 different days, typically for about 4 h per day, covering 120 construction workers in 5 different trades: laborers, carpenters, ironworkers, plasterers, and tilers. Non-neutral trunk postures (forward or sideways flexion or twisting) were frequently observed, representing over 40% of observations for all trades except laborers (28%). Kneeling and squatting were common in all operations, especially tiling and underground utility relocation work. Handling loads was frequent, especially for plasterers and tilers, with a range of load weights but most often under 15 pounds. The results of this study provide quantitative evidence that workers in highway tunnel construction operations are exposed to ergonomic factors known to present significant health hazards. Numerous opportunities exist for the development and implementation of ergonomic interventions to protect the health and safety of construction workers.     

XtalOpt version r7: An open-source evolutionary algorithm for crystal structure prediction

A new version of XtalOpt, a user-friendly GPL-licensed evolutionary algorithm for crystal structure prediction, is available for download from the CPC library or the XtalOpt website, http://xtalopt.openmolecules.net. The new version now supports four external geometry optimization codes (VASP, GULP, PWSCF, and CASTEP), as well as three queuing systems: PBS, SGE, SLURM, and “Local”. The local queuing system allows the geometry optimizations to be performed on the user?s workstation if an external computational cluster is unavailable. Support for the Windows operating system has been added, and a Windows installer is provided. Numerous bugfixes and feature enhancements have been made in the new release as well.

New version program summary

Program title:XtalOptCatalogue identifier: AEGX_v2_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGX_v2_0.htmlProgram obtainable from: CPC Program Library, Queen?s University, Belfast, N. IrelandLicensing provisions: GPL v2.1 or later [1]No. of lines in distributed program, including test data, etc.: 125 383No. of bytes in distributed program, including test data, etc.: 11 607 415Distribution format: tar.gzProgramming language: C++Computer: PCs, workstations, or clustersOperating system: Linux, MS WindowsClassification: 7.7External routines: Qt [2], Open Babel [3], Avogadro [4], and one of: VASP [5], PWSCF [6], GULP [7], CASTEP [8]Catalogue identifier of previous version: AEGX_v1_0Journal reference of previous version: Comput. Phys. Comm. 182 (2011) 372Does the new version supersede the previous version?: YesNature of problem: Predicting the crystal structure of a system from its stoichiometry alone remains a grand challenge in computational materials science, chemistry, and physics.Solution method: Evolutionary algorithms are stochastic search techniques which use concepts from biological evolution in order to locate the global minimum of a crystalline structure on its potential energy surface. Our evolutionary algorithm, XtalOpt, is freely available for use and collaboration under the GNU Public License. See the original publication on XtalOpt?s implementation [11] for more information on the method.Reasons for new version: Since XtalOpt?s initial release in June 2010, support for additional optimizers, queuing systems, and an operating system has been added. XtalOpt can now use VASP, GULP, PWSCF, or CASTEP to perform local geometry optimizations. The queue submission code has been rewritten, and now supports running any of the above codes on ssh-accessible computer clusters that use the Portable Batch System (PBS), Sun Grid Engine (SGE), or SLURM queuing systems for managing the optimization jobs. Alternatively, geometry optimizations may be performed on the user?s workstation using the new internal “Local” queuing system if high performance computing resources are unavailable. XtalOpt has been built and tested on the Microsoft Windows operating system (XP or later) in addition to Linux, and a Windows installer is provided. The installer includes a development version of Avogadro that contains expanded crystallography support [12] that is not available in the mainline Avogadro releases. Other notable new developments include:

• • 

  LIBSSH [10] is distributed with the XtalOpt sources and used for communication with the remote clusters, eliminating the previous requirement to set up public-key authentication;

• • 

  Plotting enthalpy (or energy) vs. structure number in the plot tab will trace out the history of the most stable structure as the search progresses A read-only mode has been added to allow inspection of previous searches through the user interface without connecting to a cluster or submitting new jobs;

• • 

  The tutorial [13] has been rewritten to reflect the changes to the interface and the newly supported codes. Expanded sections on optimizations schemes and save/resume have been added;

• • 

  The included version of SPGLIB has been updated. An option has been added to set the Cartesian tolerance of the space group detection. A new option has been added to the Progress table?s right-click menu that copies the selected structure?s POSCAR formatted representation to the clipboard;

• • 

  Numerous other small bugfixes/enhancements.

Summary of revisions: See “Reasons for new version” above.Running time: User dependent. The program runs until stopped by the user.References:

•  [1] 

  http://www.gnu.org/licenses/gpl.html.

•  [2] 

  http://www.trolltech.com/.

•  [3] 

  http://openbabel.org/.

•  [4] 

  http://avogadro.openmolecules.net.

•  [5] 

  http://cms.mpi.univie.ac.at/vasp.

•  [6] 

  http://www.quantum-espresso.org.

•  [7] 

  https://www.ivec.org/gulp.

•  [8] 

  http://www.castep.org.

•  [9] 

  http://spglib.sourceforge.net.

• [10] 

  http://www.libssh.org.

• [11] 

  D. Lonie, E. Zurek, Comp. Phys. Comm. 182 (2011) 372–387, doi:10.1016/j.cpc.2010.07.048.

• [12] 

  http://davidlonie.blogspot.com/2011/03/new-avogadro-crystallography-extension.html.

• [13] 

  http://xtalopt.openmolecules.net/globalsearch/docs/tut-xo.html.

     

Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation

In the second article of the series, we present the Gibbs2 code, a Fortran90 reimplementation of the original Gibbs program [Comput. Phys. Commun. 158 (2004) 57] for the calculation of pressure–temperature dependent thermodynamic properties of solids under the quasiharmonic approximation. We have taken advantage of the detailed analysis carried out in the first paper to implement robust fitting techniques. In addition, new models to introduce temperature effects have been incorporated, from the simple Debye model contained in the original article to a full quasiharmonic model that requires the phonon density of states at each calculated volume. Other interesting novel features include the empirical energy corrections, that rectify systematic errors in the calculation of equilibrium volumes caused by the choice of the exchange-correlation functional, the electronic contributions to the free energy and the automatic computation of phase diagrams. Full documentation in the form of a user?s guide and a complete set of tests and sample data are provided along with the source code.

Program summary

Program title:Gibbs2Catalogue identifier: AEJI_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJI_v1_0.htmlProgram obtainable from: CPC Program Library, Queen?s University, Belfast, N. IrelandLicensing provisions: GNU General Public License, v3No. of lines in distributed program, including test data, etc.: 936 087No. of bytes in distributed program, including test data, etc.: 8 596 671Distribution format: tar.gzProgramming language: Fortran90Computer: Any running Unix/LinuxOperating system: Unix, GNU/LinuxClassification: 7.8External routines: Part of the minpack, pppack and slatec libraries (downloaded from www.netlib.org) are distributed along with the program.Nature of problem: Given the static E(V) curve, and possibly vibrational information such as the phonon density of states, calculate the equilibrium volume and thermodynamic properties of a solid at arbitrary temperatures and pressures in the framework of the quasiharmonic approximation.Additional comments: A detailed analysis concerning the fitting of equations of state has been carried out in the first part of this article, and implemented in the code presented here.Running time: The tests provided only take a few seconds to run.     

A Quantum Monte Carlo method at fixed energy

In this paper we explore ways to study the zero temperature limit of quantum statistical mechanics using Quantum Monte Carlo simulations. We develop a Quantum Monte Carlo method in which one fixes the ground state energy as a parameter. The Hamiltonians we consider are of the form H=H₀+λV with ground state energy E. For fixed H₀ and V, one can view E as a function of λ whereas we view λ as a function of E. We fix E and define a path integral Quantum Monte Carlo method in which a path makes no reference to the times (discrete or continuous) at which transitions occur between states. For fixed E we can determine λ(E) and other ground state properties of H.     

XtalOpt: An open-source evolutionary algorithm for crystal structure prediction

The implementation and testing of XtalOpt, an evolutionary algorithm for crystal structure prediction, is outlined. We present our new periodic displacement (ripple) operator which is ideally suited to extended systems. It is demonstrated that hybrid operators, which combine two pure operators, reduce the number of duplicate structures in the search. This allows for better exploration of the potential energy surface of the system in question, while simultaneously zooming in on the most promising regions. A continuous workflow, which makes better use of computational resources as compared to traditional generation based algorithms, is employed. Various parameters in XtalOpt are optimized using a novel benchmarking scheme. XtalOpt is available under the GNU Public License, has been interfaced with various codes commonly used to study extended systems, and has an easy to use, intuitive graphical interface.

Program summary

Program title:XtalOptCatalogue identifier: AEGX_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGX_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: GPL v2.1 or later [1]No. of lines in distributed program, including test data, etc.: 36 849No. of bytes in distributed program, including test data, etc.: 1 149 399Distribution format: tar.gzProgramming language: C++Computer: PCs, workstations, or clustersOperating system: LinuxClassification: 7.7External routines: QT [2], OpenBabel [3], AVOGADRO [4], SPGLIB [8] and one of: VASP [5], PWSCF [6], GULP [7].Nature of problem: Predicting the crystal structure of a system from its stoichiometry alone remains a grand challenge in computational materials science, chemistry, and physics.Solution method: Evolutionary algorithms are stochastic search techniques which use concepts from biological evolution in order to locate the global minimum on their potential energy surface. Our evolutionary algorithm, XtalOpt, is freely available to the scientific community for use and collaboration under the GNU Public License.Running time: User dependent. The program runs until stopped by the user.References:

• [1] 

  http://www.gnu.org/licenses/gpl.html.

• [2] 

  http://www.trolltech.com/.

• [3] 

  http://openbabel.org/.

• [4] 

  http://avogadro.openmolecules.net.

• [5] 

  http://cms.mpi.univie.ac.at/vasp.

• [6] 

  http://www.quantum-espresso.org.

• [7] 

  https://www.ivec.org/gulp.

• [8] 

  http://spglib.sourceforge.net.

     

Monte Carlo simulations of the HP model (the "Ising model" of protein folding)

Using Wang–Landau sampling with suitable Monte Carlo trial moves (pull moves and bond-rebridging moves combined) we have determined the density of states and thermodynamic properties for a short sequence of the HP protein model. For free chains these proteins are known to first undergo a collapse “transition” to a globule state followed by a second “transition” into a native state. When placed in the proximity of an attractive surface, there is a competition between surface adsorption and folding that leads to an intriguing sequence of “transitions”. These transitions depend upon the relative interaction strengths and are largely inaccessible to “standard” Monte Carlo methods.     

The impact of map orientation and generalisation on congestion decisions: a comparison of schematic-egocentric and topographic-allocentric maps

Map information for drivers is usually presented in an allocentric-topographic form (as with printed maps) or in an egocentric-schematic form (as with road signs). The advent of new variable message boards on UK motorways raises the possibility of presenting road maps to reflect congestion ahead. Should these maps be allocentric-topographic or egocentric-schematic? This was assessed in an eye tracking study, with participants viewing maps of a motorway network in order to identify whether any congestion was relevant to their intended route. The schematic-egocentric maps were responded to most accurately with shorter fixation durations suggesting easier processing. In particular, the driver's entrance and intended exit from the map were attended to more in the allocentric maps. Individual differences in mental rotation ability also seem to contribute to poor performance on allocentric maps. The results favour schematic-egocentric maps for roadside congestion information, but also provide theoretical insights into map-rotation and individual differences. Statement of Relevance: This study informs designers and policy makers about optimum representations of traffic congestion on roadside variable message signs and, furthermore, demonstrates that individual differences contribute to problems with processing certain sign types. Schematic-egocentric representations of a motorway network produced the best results, as noted in behavioural and eye movement measures.