SKIRT: hybrid parallelization of radiative transfer simulations

We describe the design, implementation and performance of the new hybrid parallelization scheme in our Monte Carlo radiative transfer code SKIRT, which has been used extensively for modeling the continuum radiation of dusty astrophysical systems including late-type galaxies and dusty tori. The hybrid scheme combines distributed memory parallelization, using the standard Message Passing Interface (MPI) to communicate between processes, and shared memory parallelization, providing multiple execution threads within each process to avoid duplication of data structures. The synchronization between multiple threads is accomplished through atomic operations without high-level locking (also called lock-free programming). This improves the scaling behavior of the code and substantially simplifies the implementation of the hybrid scheme. The result is an extremely flexible solution that adjusts to the number of available nodes, processors and memory, and consequently performs well on a wide variety of computing architectures.Comment: 21 pages, 20 figure

Optical tomography using the SCIRun problem solving environment: Preliminary results for three-dimensional geometries and parallel processing

We present a 3D implementation of the UCL imaging package for absorption and scatter reconstruction from time-resolved data (TOAST), embedded in the SCIRun interactive simulation and visualization package developed at the University of Utah. SCIRun is a scientific programming environment that allows the interactive construction, debugging, and steering of large-scale scientific computations. While the capabilities of SCIRun's interactive approach are not yet fully exploited in the current TOAST implementation, an immediate benefit of the combined TOAST/SCIRun package is the availability of optimized parallel finite element forward solvers, and the use of SCIRun's existing 3D visualisation tools. A reconstruction of a segmented 3D head model is used as an example for demonstrating the capability of TOAST/SCIRun of simulating anatomically shaped meshes

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.Comment: 36 pages, 5 figures, resubmitted to J.Phys.: Condens. Matte

Fast, Scalable, and Interactive Software for Landau-de Gennes Numerical Modeling of Nematic Topological Defects

Numerical modeling of nematic liquid crystals using the tensorial Landau-de Gennes (LdG) theory provides detailed insights into the structure and energetics of the enormous variety of possible topological defect configurations that may arise when the liquid crystal is in contact with colloidal inclusions or structured boundaries. However, these methods can be computationally expensive, making it challenging to predict (meta)stable configurations involving several colloidal particles, and they are often restricted to system sizes well below the experimental scale. Here we present an open-source software package that exploits the embarrassingly parallel structure of the lattice discretization of the LdG approach. Our implementation, combining CUDA/C++ and OpenMPI, allows users to accelerate simulations using both CPU and GPU resources in either single- or multiple-core configurations. We make use of an efficient minimization algorithm, the Fast Inertial Relaxation Engine (FIRE) method, that is well-suited to large-scale parallelization, requiring little additional memory or computational cost while offering performance competitive with other commonly used methods. In multi-core operation we are able to scale simulations up to supra-micron length scales of experimental relevance, and in single-core operation the simulation package includes a user-friendly GUI environment for rapid prototyping of interfacial features and the multifarious defect states they can promote. To demonstrate this software package, we examine in detail the competition between curvilinear disclinations and point-like hedgehog defects as size scale, material properties, and geometric features are varied. We also study the effects of an interface patterned with an array of topological point-defects.Comment: 16 pages, 6 figures, 1 youtube link. The full catastroph

Electromagnetic Stirring in a Microbioreactor with Non-conventional Chamber Morphology and Implementation of Multiplexed Mixing

© 2015 The Authors. Journal of Chemical Technology & Biotechnology published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.Background: Microbioreactors have recently emerged as novel tools for early bioprocess development. Mixing lies at the heart of bioreactor operation (at all scales), and the successful implementation of micro-stirring methods is thus central to the further advancement of microbioreactor technology. The aim of this study was to develop a micro-stirring method that aids robust microbioreactor operation and facilitates cost effective parallelization. Results: We developed a microbioreactor with a novel micro-stirring method involving the movement of a magnetic bead by sequenced activation of a ring of electromagnets. The micro-stirring method offers flexibility in chamber designs and we demonstrate mixing in cylindrical, diamond and triangular shaped reactor chambers. Mixing times between the cylindrical and diamond-shaped chamber compared well, with the shortest mixing times in both being 3.4 s. Ease of micro-bubble free priming, a typical challenge of cylindrical microbioreactor chambers, was obtained with diamond shaped chamber. Consistent mixing behaviour was observed between the constituent reactors in a duplex system, and batch and continuous culture fermentation of Staphylococcus carnosus successfully performed. Conclusion: A novel stirring method using electromagnetic actuation offering rapid mixing and easy integration with microbioreactors was characterized. The gained design flexibility enables fabrication of chambers suitable for microfluidic operation, and a duplex demonstrator highlights potential for cost-effective parallelization. Combined with a previously published cassette-like fabrication of microbioreactors, these advances will facilitate the development of robust parallelized systems for both batch and chemostat bioreactor operation.Peer reviewe