TiReX: Replica-exchange molecular dynamics using Tinker

We present a driver program for performing replica-exchange molecular dynamics simulations with the Tinker package. Parallelization is based on the Message Passing Interface, with every replica assigned to a separate process. The algorithm is not communication intensive, which makes the program suitable for running even on loosely coupled cluster systems. Particular attention is paid to the practical aspects of analyzing the program output.

Program summary

Program title: TiReXCatalogue identifier: AEEK_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEK_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 43 385No. of bytes in distributed program, including test data, etc.: 502 262Distribution format: tar.gzProgramming language: Fortran 90/95Computer: Most UNIX machinesOperating system: LinuxHas the code been vectorized or parallelized?: parallelized with MPIClassification: 16.13External routines: TINKER version 4.2 or 5.0, built as a libraryNature of problem: Replica-exchange molecular dynamics.Solution method: Each replica is assigned to a separate process; temperatures are swapped between replicas at regular time intervals.Running time: The sample run may take up to a few minutes.     

Revised and extended Utilities for the Ratip package

During the last years, the Ratip package has been found useful for calculating the excitation and decay properties of free atoms. Based on the (relativistic) multiconfiguration Dirac-Fock method, this program is used to obtain accurate predictions of atomic properties and to analyze many recent experiments. The daily work with this package made an extension of its Utilities [S. Fritzsche, Comput. Phys. Comm. 141 (2001) 163] desirable in order to facilitate the data handling and interpretation of complex spectra. For this purpose, we make available an enlarged version of the Utilities which mainly supports the comparison with experiment as well as large Auger computations. Altogether 13 additional tasks have been appended to the program together with a new menu structure to improve the interactive control of the program.

Program summary

Title of program: RATIPCatalogue identifier: ADPD_v2_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADPD_v2_0Program obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandLicensing provisions: noneReference in CPC to previous version: S. Fritzsche, Comput. Phys. Comm. 141 (2001) 163Catalogue identifier of previous version: ADPDAuthors of previous version: S. Fritzsche, Department of Physics, University of Kassel, Heinrich-Plett-Strasse 40, D-34132 Kassel, GermanyDoes the new version supersede the original program?: yesComputer for which the new version is designed and others on which it has been tested: IBM RS 6000, PC Pentium II-IVInstallations: University of Kassel (Germany), University of Oulu (Finland)Operating systems: IBM AIX, Linux, UnixProgram language used in the new version: ANSI standard Fortran 90/95Memory required to execute with typical data: 300 kBNo. of bits in a word: All real variables are parameterized by a selected kind parameter and, thus, can be adapted to any required precision if supported by the compiler. Currently, the kind parameter is set to double precision (two 32-bit words) as used also for other components of the Ratip package [S. Fritzsche, C.F. Fischer, C.Z. Dong, Comput. Phys. Comm. 124 (2000) 341; G. Gaigalas, S. Fritzsche, Comput. Phys. Comm. 134 (2001) 86; S. Fritzsche, Comput. Phys. Comm. 141 (2001) 163; S. Fritzsche, J. Elec. Spec. Rel. Phen. 114-116 (2001) 1155]No. of lines in distributed program, including test data, etc.:231 813No. of bytes in distributed program, including test data, etc.: 3 977 387Distribution format: tar.gzip fileNature of the physical problem: In order to describe atomic excitation and decay properties also quantitatively, large-scale computations are often needed. In the framework of the Ratip package, the Utilities support a variety of (small) tasks. For example, these tasks facilitate the file and data handling in large-scale applications or in the interpretation of complex spectra.Method of solution: The revised Utilities now support a total of 29 subtasks which are mainly concerned with the manipulation of output data as obtained from other components of the Ratip package. Each of these tasks are realized by one or several subprocedures which have access to the corresponding modules of the main components. While the main menu defines seven groups of subtasks for data manipulations and computations, a particular task is selected from one of these group menus. This allows to enlarge the program later if technical support for further tasks will become necessary. For each selected task, an interactive dialog about the required input and output data as well as a few additional information are printed during the execution of the program.Reasons for the new version: The requirement for enlarging the previous version of the Utilities [S. Fritzsche, Comput. Phys. Comm. 141 (2001) 163] arose from the recent application of the Ratip package for large-scale radiative and Auger computations. A number of new subtasks now refer to the handling of Auger amplitudes and their proper combination in order to facilitate the interpretation of complex spectra. A few further tasks, such as the direct access to the one-electron matrix elements for some given set of orbital functions, have been found useful also in the analysis of data.Summary of revisions: extraction and handling of atomic data within the framework of Ratip. With the revised version, we now ‘add’ another 13 tasks which refer to the manipulation of data files, the generation and interpretation of Auger spectra, the computation of various one- and two-electron matrix elements as well as the evaluation of momentum densities and grid parameters. Owing to the rather large number of subtasks, the main menu has been divided into seven groups from which the individual tasks can be selected very similarly as before.Typical running time: The program responds promptly for most of the tasks. The responding time for some tasks, such as the generation of a relativistic momentum density, strongly depends on the size of the corresponding data files and the number of grid points.Unusual features of the program: A total of 29 different tasks are supported by the program. Starting from the main menu, the user is guided interactively through the program by a dialog and a few additional explanations. For each task, a short summary about its function is displayed before the program prompts for all the required input data.     

Helac-Phegas: A generator for all parton level processes

The updated version of the Helac-Phegas¹ event generator is presented. The matrix elements are calculated through Dyson-Schwinger recursive equations using color connection representation. Phase-space generation is based on a multichannel approach, including optimization. Helac-Phegas generates parton level events with all necessary information, in the most recent Les Houches Accord format, for the study of any process within the Standard Model in hadron and lepton colliders.

New version program summary

Program title: HELAC-PHEGASCatalogue identifier: ADMS_v2_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADMS_v2_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 35 986No. of bytes in distributed program, including test data, etc.: 380 214Distribution format: tar.gzProgramming language: FortranComputer: AllOperating system: LinuxClassification: 11.1, 11.2External routines: Optionally Les Houches Accord (LHA) PDF Interface library (http://projects.hepforge.org/lhapdf/)Catalogue identifier of previous version: ADMS_v1_0Journal reference of previous version: Comput. Phys. Comm. 132 (2000) 306Does the new version supersede the previous version?: Yes, partlyNature of problem: One of the most striking features of final states in current and future colliders is the large number of events with several jets. Being able to predict their features is essential. To achieve this, the calculations need to describe as accurately as possible the full matrix elements for the underlying hard processes. Even at leading order, perturbation theory based on Feynman graphs runs into computational problems, since the number of graphs contributing to the amplitude grows as n!.Solution method: Recursive algorithms based on Dyson-Schwinger equations have been developed recently in order to overcome the computational obstacles. The calculation of the amplitude, using Dyson-Schwinger recursive equations, results in a computational cost growing asymptotically as 3n, where n is the number of particles involved in the process. Off-shell subamplitudes are introduced, for which a recursion relation has been obtained allowing to express an n-particle amplitude in terms of subamplitudes, with 1-, 2-, …  up to (n−1) particles. The color connection representation is used in order to treat amplitudes involving colored particles. In the present version HELAC-PHEGAS can be used to efficiently obtain helicity amplitudes, total cross sections, parton-level event samples in LHA format, for arbitrary multiparticle processes in the Standard Model in leptonic, and pp collisions.Reasons for new version: Substantial improvements, major functionality upgrade.Summary of revisions: Color connection representation, efficient integration over PDF via the PARNI algorithm, interface to LHAPDF, parton level events generated in the most recent LHA format, k_⊥ reweighting for Parton Shower matching, numerical predictions for amplitudes for arbitrary processes for phase-space points provided by the user, new user interface and the possibility to run over computer clusters.Running time: Depending on the process studied. Usually from seconds to hours.References:

[1]

A. Kanaki, C.G. Papadopoulos, Comput. Phys. Comm. 132 (2000) 306.

[2]

C.G. Papadopoulos, Comput. Phys. Comm. 137 (2001) 247.

     

Kanga(ROO): Handling the micro-DST of the BaBar experiment with ROOT

A system based on ROOT for handling the micro-DST of the BaBar experiment is described. The purpose of the Kanga system is to have micro-DST data available in a format well suited for data distribution within a world-wide collaboration with many small sites. The design requirements, implementation and experience in practice after three years of data taking by the BaBar experiment are presented.     

Bandwidth on AT-free graphs

We study the classical Bandwidth problem from the viewpoint of parametrised algorithms. Given a graph G=(V,E) and a positive integer k, the Bandwidth problem asks whether there exists a bijective function β:{1,…,∣V∣}→V such that for every edge uv∈E, ∣β⁻¹(u)−β⁻¹(v)∣≤k. It is known that under standard complexity assumptions, no algorithm for Bandwidth with running time of the form f(k)n^O(1) exists, even when the input is restricted to trees. We initiate the search for classes of graphs where such algorithms do exist. We present an algorithm with running time n⋅2^O(klogk) for Bandwidth on AT-free graphs, a well-studied graph class that contains interval, permutation, and cocomparability graphs. Our result is the first non-trivial algorithm that shows fixed-parameter tractability of Bandwidth on a graph class on which the problem remains NP-complete.     

Range and Roots: Two common patterns for specifying and propagating counting and occurrence constraints

We propose Range and Roots which are two common patterns useful for specifying a wide range of counting and occurrence constraints. We design specialised propagation algorithms for these two patterns. Counting and occurrence constraints specified using these patterns thus directly inherit a propagation algorithm. To illustrate the capabilities of the Range and Roots constraints, we specify a number of global constraints taken from the literature. Preliminary experiments demonstrate that propagating counting and occurrence constraints using these two patterns leads to a small loss in performance when compared to specialised global constraints and is competitive with alternative decompositions using elementary constraints.     

Pomwig: Herwig for diffractive interactions

We have modified the Herwig event generator to incorporate diffractive interactions. All standard Herwig hard subprocesses are available.     

-XSummer- Transcendental functions and symbolic summation in Form

Harmonic sums and their generalizations are extremely useful in the evaluation of higher-order perturbative corrections in quantum field theory. Of particular interest have been the so-called nested sums, where the harmonic sums and their generalizations appear as building blocks, originating for example, from the expansion of generalized hypergeometric functions around integer values of the parameters. In this paper we discuss the implementation of several algorithms to solve these sums by algebraic means, using the computer algebra system Form.

Program summary

Title of program:XSummerCatalogue identifier:ADXQ_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXQ_v1_0Program obtainable from:CPC Program Library, Queen's University of Belfast, N. IrelandLicense:GNU Public License and Form LicenseComputers:allOperating system:allProgram language:FormMemory required to execute:Depending on the complexity of the problem, recommended at least 64 MB RAMNo. of lines in distributed program, including test data, etc.:9854No. of bytes in distributed program, including test data, etc.:126 551Distribution format:tar.gzOther programs called:noneExternal files needed:noneNature of the physical problem:Systematic expansion of higher transcendental functions in a small parameter. The expansions arise in the calculation of loop integrals in perturbative quantum field theory.Method of solution:Algebraic manipulations of nested sums.Restrictions on complexity of the problem:Usually limited only by the available disk space.Typical running time:Dependent on the complexity of the problem.     

Muse: Multi-algorithm collaborative crystal structure prediction

The algorithm and testing of the Multi-algorithm-collaborative Universal Structure-prediction Environment (Muse) are detailed. Presently, in Muse I combined the evolutionary, the simulated annealing, and the basin hopping algorithms to realize high-efficiency structure predictions of materials under certain conditions. Muse is kept open and other algorithms can be added in future. I introduced two new operators, slip and twist, to increase the diversity of structures. In order to realize the self-adaptive evolution of structures, I also introduced the competition scheme among the ten variation operators, as is proved to further increase the diversity of structures. The symmetry constraints in the first generation, the multi-algorithm collaboration, the ten variation operators, and the self-adaptive scheme are all key to enhancing the performance of Muse. To study the search ability of Muse, I performed extensive tests on different systems, including the metallic, covalent, and ionic systems. All these present tests show that Muse has very high efficiency and 100% success rate.     

Real emission and virtual exchange of gravitons and unparticles in Pythia8

Models with large extra dimensions as well as unparticle models could give rise to new phenomena at collider experiments due to real emission or virtual exchange of gravitons or unparticles. In this paper we present the common implementation of these processes in the Monte Carlo generator Pythia8, using relations between the parameters of the two models. The program offers several options related to the treatment of the UV region of the effective theories, including the possibility of using a form factor for the running gravitational coupling. Characteristic results obtained with Pythia8 have been used to validate the implementations as well as to illustrate the key features and effects of the model parameters. The results presented in this paper are focused on mono-jet, di-photon and di-lepton final states at the LHC.     

Proofs of randomized algorithms in Coq

Randomized algorithms are widely used for finding efficiently approximated solutions to complex problems, for instance primality testing and for obtaining good average behavior. Proving properties of such algorithms requires subtle reasoning both on algorithmic and probabilistic aspects of programs. Thus, providing tools for the mechanization of reasoning is an important issue. This paper presents a new method for proving properties of randomized algorithms in a proof assistant based on higher-order logic. It is based on the monadic interpretation of randomized programs as probabilistic distributions (Giry, Ramsey and Pfeffer). It does not require the definition of an operational semantics for the language nor the development of a complex formalization of measure theory. Instead it uses functional and algebraic properties of unit interval. Using this model, we show the validity of general rules for estimating the probability for a randomized algorithm to satisfy specified properties. This approach addresses only discrete distributions and gives rules for analyzing general recursive functions.We apply this theory to the formal proof of a program implementing a Bernoulli distribution from a coin flip and to the (partial) termination of several programs. All the theories and results presented in this paper have been fully formalized and proved in the Coq proof assistant.     

Supervised ranking in the weka environment

Software for solving the supervised ranking problem is presented. Four variants of the Ordinal Stochastic Dominance Learner (OSDL) are given, together with the space and time complexity of their implementations. It is shown that the described software, which includes two further algorithms for supervised ranking, fits seamlessly into the weka environment.     

The Feynman tools for quantum information processing: Design and implementation

The Feynman tools have been re-designed with the goal to establish and implement a high-level (computer) language that is capable to deal with the physics of finite, n$n$-qubit systems, from frequently required computations to mathematically advanced tasks in quantum information processing. In particular, emphasis has been placed to introduce a small but powerful set of keystring-driven commands in order to support both, symbolic and numerical computations. Though the current design is implemented again within the framework of Maple, it is general and flexible enough to be utilized and combined with other languages and computational environments. The present implementation facilitates a large number of computational tasks, including the definition, manipulation and parametrization of quantum states, the evaluation of quantum measures and quantum operations, the evolution of quantum noise in discrete models, quantum measurements and state estimation, and several others. The design is based on a few high-level commands, with a syntax close to the mathematical notation and its use in the literature, and which can be generalized quite readily in order to solve computational tasks at even higher degree of complexity.     

One universal extra dimension in Pythia

The Universal Extra Dimensions model has been implemented in the Pythia generator from version 6.4.18 onwards, in its minimal formulation with one TeV⁻¹-sized extra dimension. The additional possibility of gravity-mediated decays, through a variable number of eV⁻¹-sized extra dimensions into which only gravity extends, is also available. The implementation covers the lowest lying Kaluza-Klein (KK) excitations of Standard Model particles, except for the excitations of the Higgs fields, with the mass spectrum calculated at one loop. 2→2 tree-level production cross sections and unpolarized KK number conserving 2-body decays are included. Mixing between iso-doublet and -singlet KK excitations is neglected thus far, and is expected to be negligible for all but the top sector.

New version summary

Program title: PYTHIA Version number: 6.420Catalogue identifier: ACTU_v2_1Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ACTU_v2_1.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 79 362No. of bytes in distributed program, including test data, etc.: 590 900Distribution format: tar.gzProgramming language: Fortran 77Computer: CERN lxplus and any other machine with a Fortran 77 compilerOperating system: Linux Red HatRAM: about 800 K wordsWord size: 32 bitsClassification: 11.2Catalogue identifier of previous version: ACTU_v2_0Journal reference of previous version: Comput. Phys. Comm. 135 (2001) 238Does the new version supersede the previous version?: YesNature of problem: At high energy collisions between elementary particles, physics beyond the Standard Model is searched for. Many models are being investigated, namely extra-dimensional models.Solution method: The Universal Extra Dimension model is implemented in the PYTHIA event generator.Reasons for new version: The Universal Extra Dimensions model has been implemented in the PYTHIA generator from version 6.4.18 onwards, in its minimal formulation with one TeV⁻¹-sized extra dimension. The additional possibility of gravity-mediated decays, through a variable number of eV⁻¹-sized extra dimensions into which only gravity extends, is also available. The implementation covers the lowest lying Kaluza-Klein (KK) excitations of Standard Model particles, except for the excitations of the Higgs fields, with the mass spectrum calculated at one loop. 2→2 tree-level production cross sections and unpolarized KK number conserving 2-body decays are included. Mixing between iso-doublet and -singlet KK excitations is neglected thus far, and is expected to be negligible for all but the top sector.Running time: 10-1000 events per second, depending on the process studied.     

Vbfnlo: A parton level Monte Carlo for processes with electroweak bosons

Vbfnlo is a fully flexible parton level Monte Carlo program for the simulation of vector boson fusion, double and triple vector boson production in hadronic collisions at next-to-leading order in the strong coupling constant. Vbfnlo includes Higgs and vector boson decays with full spin correlations and all off-shell effects. In addition, Vbfnlo implements CP-even and CP-odd Higgs boson via gluon fusion, associated with two jets, at the leading-order one-loop level with the full top- and bottom-quark mass dependence in a generic two-Higgs-doublet model.A variety of effects arising from beyond the Standard Model physics are implemented for selected processes. This includes anomalous couplings of Higgs and vector bosons and a Warped Higgsless extra dimension model. The program offers the possibility to generate Les Houches Accord event files for all processes available at leading order.

Program summary

Program title:VbfnloCatalogue identifier: AEDO_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDO_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: GPL version 2No. of lines in distributed program, including test data, etc.: 339 218No. of bytes in distributed program, including test data, etc.: 2 620 847Distribution format: tar.gzProgramming language: Fortran, parts in C++Computer: AllOperating system: Linux, should also work on other systemsClassification: 11.1, 11.2External routines: Optionally Les Houches Accord PDF Interface library and the GNU Scientific libraryNature of problem: To resolve the large scale dependence inherent in leading order calculations and to quantify the cross section error induced by uncertainties in the determination of parton distribution functions, it is necessary to include NLO corrections. Moreover, whenever stringent cuts are required on decay products and/or identified jets the question arises whether the scale dependence and a k-factor, defined as the ratio of NLO to LO cross section, determined for the inclusive production cross sections are valid for the search region one is interested in.Solution method: The problem is best addressed by implementing the one-loop QCD corrections in a fully flexible NLO parton-level Monte Carlo program, where arbitrary cuts can be specified as well as various scale choices. In addition, any currently available parton distribution function set can be used through the LHAPDF library.Running time: Depending on the process studied. Usually from minutes to hours.     

Geant4 hadron elastic diffuse model

Differential elastic hadron-nucleus cross-sections are discussed in the framework of the optical approach. The model predictions implemented in the Geant4 toolkit are compared with the experimental data for protons and pions. The contribution of Coulomb scattering is discussed for charged hadrons.