Containers for Portable, Productive, and Performant Scientific Computing

Containers are an emerging technology that holds promise for improving productivity and code portability in scientific computing. The authors examine Linux container technology for the distribution of a nontrivial scientific computing software stack and its execution on a spectrum of platforms from laptop computers through high-performance computing systems. For Python code run on large parallel computers, the runtime is reduced inside a container due to faster library imports. The software distribution approach and data that the authors present will help developers and users decide on whether container technology is appropriate for them. The article also provides guidance for vendors of HPC systems that rely on proprietary libraries for performance on what they can do to make containers work seamlessly and without performance penalty

A CutFEM method for two-phase flow problems

In this article, we present a cut finite element method for two-phase Navier-Stokes flows. The main feature of the method is the formulation of a unified continuous interior penalty stabilisation approach for, on the one hand, stabilising advection and the pressure-velocity coupling and, on the other hand, stabilising the cut region. The accuracy of the algorithm is enhanced by the development of extended fictitious domains to guarantee a well defined velocity from previous time steps in the current geometry. Finally, the robustness of the moving-interface algorithm is further improved by the introduction of a curvature smoothing technique that reduces spurious velocities. The algorithm is shown to perform remarkably well for low capillary number flows, and is a first step towards flexible and robust CutFEM algorithms for the simulation of microfluidic devices

Workshop Report: Container Based Analysis Environments for Research Data Access and Computing

Report of the first workshop on Container Based Analysis Environments for Research Data Access and Computing supported by the National Data Service and Data Exploration Lab and held at the National Center for Supercomputing Applications (NCSA) at the University of Illinois at Urbana-Champaign

Portable simulation framework for diffusion MRI

The numerical simulation of the diffusion MRI signal arising from complex tissue micro-structures is helpful for understanding and interpreting imaging data as well as for designing and optimizing MRI sequences. The discretization of the Bloch-Torrey equation by finite elements is a more recently developed approach for this purpose, in contrast to random walk simulations, which has a longer history. While finite element discretization is more difficult to implement than random walk simulations, the approach benefits from a long history of theoretical and numerical developments by the mathematical and engineering communities. In particular, software packages for the automated solutions of partial differential equations using finite element discretization, such as FEniCS, are undergoing active support and development. However, because diffusion MRI simulation is a relatively new application area, there is still a gap between the simulation needs of the MRI community and the available tools provided by finite element software packages. In this paper, we address two potential difficulties in using FEniCS for diffusion MRI simulation. First, we simplified software installation by the use of FEniCS containers that are completely portable across multiple platforms. Second, we provide a portable simulation framework based on Python and whose code is open source. This simulation framework can be seamlessly integrated with cloud computing resources such as Google Colaboratory notebooks working on a web browser or with Google Cloud Platform with MPI parallelization. We show examples illustrating the accuracy, the computational times, and parallel computing capabilities. The framework contributes to reproducible science and open-source software in computational diffusion MRI with the hope that it will help to speed up method developments and stimulate research collaborations.La Caixa 201

Performance Evaluation of Parallel Haemodynamic Computations on Heterogeneous Clouds

The article presents performance evaluation of parallel haemodynamic flow computations on heterogeneous resources of the OpenStack cloud infrastructure. The main focus is on the parallel performance analysis, energy consumption and virtualization overhead of the developed software service based on ANSYS Fluent platform which runs on Docker containers of the private university cloud. The haemodynamic aortic valve flow described by incompressible Navier-Stokes equations is considered as a target application of the hosted cloud infrastructure. The parallel performance of the developed software service is assessed measuring the parallel speedup of computations carried out on virtualized heterogeneous resources. The performance measured on Docker containers is compared with that obtained by using the native hardware. The alternative solution algorithms are explored in terms of the parallel performance and power consumption. The investigation of a trade-off between the computing speed and the consumed energy is performed by using Pareto front analysis and a linear scalarization method

DolphinNext: a distributed data processing platform for high throughput genomics

BACKGROUND: The emergence of high throughput technologies that produce vast amounts of genomic data, such as next-generation sequencing (NGS) is transforming biological research. The dramatic increase in the volume of data, the variety and continuous change of data processing tools, algorithms and databases make analysis the main bottleneck for scientific discovery. The processing of high throughput datasets typically involves many different computational programs, each of which performs a specific step in a pipeline. Given the wide range of applications and organizational infrastructures, there is a great need for highly parallel, flexible, portable, and reproducible data processing frameworks. Several platforms currently exist for the design and execution of complex pipelines. Unfortunately, current platforms lack the necessary combination of parallelism, portability, flexibility and/or reproducibility that are required by the current research environment. To address these shortcomings, workflow frameworks that provide a platform to develop and share portable pipelines have recently arisen. We complement these new platforms by providing a graphical user interface to create, maintain, and execute complex pipelines. Such a platform will simplify robust and reproducible workflow creation for non-technical users as well as provide a robust platform to maintain pipelines for large organizations. RESULTS: To simplify development, maintenance, and execution of complex pipelines we created DolphinNext. DolphinNext facilitates building and deployment of complex pipelines using a modular approach implemented in a graphical interface that relies on the powerful Nextflow workflow framework by providing 1. A drag and drop user interface that visualizes pipelines and allows users to create pipelines without familiarity in underlying programming languages. 2. Modules to execute and monitor pipelines in distributed computing environments such as high-performance clusters and/or cloud 3. Reproducible pipelines with version tracking and stand-alone versions that can be run independently. 4. Modular process design with process revisioning support to increase reusability and pipeline development efficiency. 5. Pipeline sharing with GitHub and automated testing 6. Extensive reports with R-markdown and shiny support for interactive data visualization and analysis. CONCLUSION: DolphinNext is a flexible, intuitive, web-based data processing and analysis platform that enables creating, deploying, sharing, and executing complex Nextflow pipelines with extensive revisioning and interactive reporting to enhance reproducible results

A CutFEM method for Stefan-Signorini problems with application in pulsed laser ablation

In this article, we develop a cut finite element method for one-phase Stefan problems, with applications in laser manufacturing. The geometry of the workpiece is represented implicitly via a level set function. Material above the melting/vaporisation temperature is represented by a fictitious gas phase. The moving interface between the workpiece and the fictitious gas phase may cut arbitrarily through the elements of the finite element mesh, which remains fixed throughout the simulation, thereby circumventing the need for cumbersome re-meshing operations. The primal/dual formulation of the linear one-phase Stefan problem is recast into a primal non-linear formulation using a Nitsche-type approach, which avoids the difficulty of constructing inf-sup stable primal/dual pairs. Through the careful derivation of stabilisation terms, we show that the proposed Stefan-Signorini-Nitsche CutFEM method remains stable independently of the cut location. In addition, we obtain optimal convergence with respect to space and time refinement. Several 2D and 3D examples are proposed, highlighting the robustness and flexibility of the algorithm, together with its relevance to the field of micro-manufacturing

Modelling a permanent magnet synchronous motor in FEniCSx for parallel high-performance simulations

© 2022 The Authors. Published by Elsevier B.V. This is an open access article distributed under the terms of the Creative Commons Attribution License (CC BY), https://creativecommons.org/licenses/by/4.0/There are concerns that the extreme requirements of heavy-duty vehicles and aviation will see them left behind in the electrification of the transport sector, becoming the most significant emitters of greenhouse gases. Engineers extensively use the finite element method to analyse and improve the performance of electric machines, but new highly scalable methods with a linear (or near) time complexity are required to make extreme-scale models viable. This paper introduces a three-dimensional permanent magnet synchronous motor model using FEniCSx, a finite element platform tailored for efficient computing and data handling at scale. The model demonstrates comparable magnetic flux density distributions to a verification model built in Ansys Maxwell with a maximum deviation of 7% in the motor’s static regions. Solving the largest mesh, comprising over eight million cells, displayed a speedup of 198 at 512 processes. A preconditioned Krylov subspace method was used to solve the system, requiring 92% less memory than a direct solution. It is expected that advances built on this approach will allow system-level multiphysics simulations to become feasible within electric machine development. This capability could provide the near real-world accuracy needed to bring electric propulsion systems to large vehicles.Peer reviewe