This paper provides FORTRAN subroutines for the calculation of the partially-Correlated quadratic-Speed-Dependent Hard-Collision (pCqSDHC) profile and of its two limits: the quadratic-Speed-Dependent ...Voigt (qSDV) and the quadratic-Speed-Dependent Hard-Collision (qSDHC) profiles. Numerical tests successfully confirm the analytically derived fact that all these profiles can be expressed as combinations of complex Voigt probability functions. Based on a slightly improved version of the CPF subroutine Humlicek. J Quant Spectrosc Radiat Transfer 1979;21:309 for the calculation of the complex probability function, we show that the pCqSDHC, qSDHC and qSDV profiles can be quickly calculated with an accuracy better than 10−4.
•FORTRAN subroutines of some speed-dependent profiles are provided.•These profiles can be expressed as combinations of the complex probability function.•They can be accurately calculated with reasonable computer cost.
An educational computational application for analyzing plane stress problems oriented to engineering students called EsfPlano2D is presented to motivate students to study the subject and strengthen ...didactic strategies in the classroom. The application assists the step-by-step calculation of plane stress problems, which is a fundamental topic in teaching the subject of Mechanics of Materials in engineering careers. The application is a computer program developed in Fortran, linked to the free Computer Algebra System MAXIMA to plot Mohr’s circle of stresses. The developed tool is user-friendly and completely solves the plane stress problem, the associated deformations, and the strain energy by drawing Mohr’s circle of plane stresses. A validation case is presented with a typical example of the mechanics of materials. The results show the feasibility of using custom-designed tools to strengthen classroom learning and autonomous work.
We present OpenMP versions of FORTRAN programs for solving the Gross–Pitaevskii equation for a harmonically trapped three-component spin-1 spinor Bose–Einstein condensate (BEC) in one (1D) and two ...(2D) spatial dimensions with or without spin–orbit (SO) and Rabi couplings. Several different forms of SO coupling are included in the programs. We use the split-step Crank–Nicolson discretization for imaginary- and real-time propagation to calculate stationary states and BEC dynamics, respectively. The imaginary-time propagation programs calculate the lowest-energy stationary state. The real-time propagation programs can be used to study the dynamics. The simulation input parameters are provided at the beginning of each program. The programs propagate the condensate wave function and calculate several relevant physical quantities. Outputs of the programs include the wave function, energy, root-mean-square sizes, different density profiles (linear density for the 1D program, linear and surface densities for the 2D program). The imaginary- or real-time propagation can start with an analytic wave function or a pre-calculated numerical wave function. The imaginary-time propagation usually starts with an analytic wave function, while the real-time propagation is often initiated with the previously calculated converged imaginary-time wave function.
Program title: BEC-GP-SPINOR, consisting of: BEC-GP-SPINOR-OMP package, containing programs spin-SO-imre1d-omp.f90 and spin-SO-imre2d-omp.f90, with util.f90.
CPC Library link to program files:https://doi.org/10.17632/j3wr4wn946.1
Licensing provisions: Apache License 2.0
Programming language: OpenMP FORTRAN. The FORTRAN programs are tested with the GNU, Intel, PGI, and Oracle compiler.
Nature of problem: The present Open Multi-Processing (OpenMP) FORTRAN programs solve the time-dependent nonlinear partial differential Gross–Pitaevskii (GP) equation for a trapped spinor Bose–Einstein condensate, with or without spin–orbit coupling, in one and two spatial dimensions.
Solution method: We employ the split-step Crank–Nicolson rule to discretize the time-dependent GP equation in space and time. The discretized equation is then solved by imaginary- or real-time propagation, employing adequately small space and time steps, to yield the solution of stationary and non-stationary problems, respectively.
We present an open-source software framework called PERMIX for multiscale modeling and simulation of fracture in solids. The framework is an object oriented open-source effort written primarily in ...Fortran 2003 standard with Fortran/C++ interfaces to a number of other libraries such as LAMMPS, ABAQUS, LS-DYNA and GMSH. Fracture on the continuum level is modeled by the extended finite element method (XFEM). Using several novel or state of the art methods, the piece software handles semi-concurrent multiscale methods as well as concurrent multiscale methods for fracture, coupling two continuum domains or atomistic domains to continuum domains, respectively. The efficiency of our open-source software is shown through several simulations including a 3D crack modeling in clay nanocomposites, a semi-concurrent FE-FE coupling, a 3D Arlequin multiscale example and an MD-XFEM coupling for dynamic crack propagation.
The nuclear mean-field model based on Skyrme forces or related density functionals has found widespread application to the description of nuclear ground states, collective vibrational excitations, ...and heavy-ion collisions. The code Sky3D solves the static or dynamic equations on a three-dimensional Cartesian mesh with isolated or periodic boundary conditions and no further symmetry assumptions. Pairing can be included in the BCS approximation for the static case. The code is implemented with a view to allow easy modifications for including additional physics or special analysis of the results.
Program title: Sky3D
Catalogue identifier: AESW_v1_0
Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AESW_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.: 43187
No. of bytes in distributed program, including test data, etc.: 1423973
Distribution format: tar.gz
Programming language: Fortran 90. The OpenMP version requires a relatively recent compiler; it was found to work using gfortran 4.6.2 or later and the Intel compiler version 12 or later.
Computer: All computers with a Fortran compiler supporting at least Fortran 90.
Operating system: All operating systems with such a compiler. Some of the Makefiles and scripts depend on a Unix-like system and need modification under Windows.
Has the code been vectorized or parallelized?: Yes, Runs under OpenMP and MPI, unlimited number of processors can be used.
RAM: 1 GB
Classification: 17.16, 17.22, 17.23.
External routines: LAPACK, FFTW3
Nature of problem:
The time-dependent Hartree–Fock equations can be used to simulate nuclear vibrations and collisions between nuclei for low energies. This code implements the equations based on a Skyrme energy functional and also allows the determination of the ground-state structure of nuclei through the static version of the equations. For the case of vibrations the principal aim is to calculate the excitation spectra by Fourier-analyzing the time dependence of suitable observables. In collisions, the formation of a neck between nuclei, the dissipation of energy from collective motion, processes like charge transfer and the approach to fusion are of principal interest.
Solution method:
The nucleonic wave function spinors are represented on a three-dimensional Cartesian mesh with no further symmetry restrictions. The boundary conditions are always periodic for the wave functions, while the Coulomb potential can also be calculated for an isolated charge distribution. All spatial derivatives are evaluated using the finite Fourier transform method. The code solves the static Hartree–Fock equations with a damped gradient iteration method and the time-dependent Hartree–Fock equations with an expansion of the time-development operator. Any number of initial nuclei can be placed into the mesh in with arbitrary positions and initial velocities.
Restrictions:
The reliability of the mean-field approximation is limited by the absence of hard nucleon–nucleon collisions. This limits the scope of applications to collision energies about a few MeV per nucleon above the Coulomb barrier and to relatively short interaction times. Similarly, some of the missing time-odd terms in the implementation of the Skyrme interaction may restrict the applications to even–even nuclei.
Unusual features:
The possibility of periodic boundary conditions and the highly flexible initialization make the code also suitable for astrophysical nuclear-matter applications.
Running time:
The running time depends strongly on the size of the grid, the number of nucleons, and the duration of the collision. For a single-processor PC-type computer it can vary between a few minutes and weeks.
The Sunway TaihuLight supercomputer is the world＇s first system with a peak performance greater than 100 PFlops. In this paper, we provide a detailed introduction to the TaihuLight system. In ...contrast with other existing heterogeneous supercomputers, which include both CPU processors and PCIe-connected many-core accelerators （NVIDIA GPU or Intel Xeon Phi）, the computing power of TaihuLight is provided by a homegrown many-core SW26010 CPU that includes both the management processing elements （MPEs） and computing processing elements （CPEs） in one chip. With 260 processing elements in one CPU, a single SW26010 provides a peak performance of over three TFlops. To alleviate the memory bandwidth bottleneck in most applications, each CPE comes with a scratch pad memory, which serves as a user-controlled cache. To support the parallelization of programs on the new many-core architecture, in addition to the basic C/C＋＋ and Fortran compilers, the system provides a customized Sunway OpenACC tool that supports the OpenACC 2.0 syntax. This paper also reports our preliminary efforts on developing and optimizing applications on the TaihuLight system, focusing on key application domains, such as earth system modeling, ocean surface wave modeling, atomistic simulation, and phase-field simulation.
After its introduction by Koenker and Basset (1978), quantile regression has become an important and popular tool to investigate the conditional response distribution in regression. The R package ...bayesQR contains a number of routines to estimate quantile regression parameters using a Bayesian approach based on the asymmetric Laplace distribution. The package contains functions for the typical quantile regression with continuous dependent variable, but also supports quantile regression for binary dependent variables. For both types of dependent variables, an approach to variable selection using the adaptive lasso approach is provided. For the binary quantile regression model, the package also contains a routine that calculates the fitted probabilities for each vector of predictors. In addition, functions for summarizing the results, creating traceplots, posterior histograms and drawing quantile plots are included. This paper starts with a brief overview of the theoretical background of the models used in the bayesQR package. The main part of this paper discusses the computational problems that arise in the implementation of the procedure and illustrates the usefulness of the package through selected examples.
Recently, studies on alternative energy and new energy has been actively conducted due to environmental pollution issues. In particular, hydrogen, which is new energy, has no greenhouse gas emissions ...and can be produced from compounds such as water and organic matter and has no regional bias. Hydrogen electric vehicles have advantages such as high energy density and low charging time compared to electric vehicles based on battery. Many studies are being conducted on storage vessels because hydrogen is charged in storage vessel.
Therefore, in this study, first, we compared experimental data with numerical analysis data to verify the numerical method and identify the relationship between Nu and Re numbers. As a result, the relationship of Nu=0.015Re0.9 was derived. Second, we applied the relationship of dimensionless number to the Fortran code to verify the results of the coded program by comparing them with those of the commercial program. Third, based on the developed Fortran code, the variables were set such as APRR(Average pressure ramp rate), inflow temperature, initial pressure and ambient air temperature.
As a result of the analysis, the final charging temperature increases as the APRR rises and the final charging temperature decreases as the inflow temperature decreases. Furthermore, the increase in initial pressure has a small effect on the final temperature reduction and the effect of ambient air temperature on the final charge temperature was minimal. It is considered that the final charging temperature of the hydrogen charging storage vessel can be effectively adjusted according to the APRR and inflow temperature setting through the main effect analysis.
•Verification of heat transfer model of hydrogen storage vessel filling model.•Thermodynamic hydrogen filling model development.•Effect of hydrogen storage vessel filling conditions on internal temperature rise.
In this paper we present the current version of the Parallelized Large-Eddy Simulation Model (PALM) whose core has been developed at the Institute of Meteorology and Climatology at Leibniz ...Universität Hannover (Germany). PALM is a Fortran 95-based code with some Fortran 2003 extensions and has been applied for the simulation of a variety of atmospheric and oceanic boundary layers for more than 15 years. PALM is optimized for use on massively parallel computer architectures and was recently ported to general-purpose graphics processing units. In the present paper we give a detailed description of the current version of the model and its features, such as an embedded Lagrangian cloud model and the possibility to use Cartesian topography. Moreover, we discuss recent model developments and future perspectives for LES applications.
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