Enabling GPU Accelerated Computing in the SUNDIALS Time Integration Library

As part of the Exascale Computing Project (ECP), a recent focus of development efforts for the SUite of Nonlinear and DIfferential/ALgebraic equation Solvers (SUNDIALS) has been to enable GPU-accelerated time integration in scientific applications at extreme scales. This effort has resulted in several new GPU-enabled implementations of core SUNDIALS data structures, support for programming paradigms which are aware of the heterogeneous architectures, and the introduction of utilities to provide new points of flexibility. In this paper, we discuss our considerations, both internal and external, when designing these new features and present the features themselves. We also present performance results for several of the features on the Summit supercomputer and early access hardware for the Frontier supercomputer, which demonstrate negligible performance overhead resulting from the additional infrastructure and significant speedups when using both NVIDIA and AMD GPUs

Performance of explicit and IMEX MRI multirate methods on complex reactive flow problems within modern parallel adaptive structured grid frameworks

Large-scale multiphysics simulations are computationally challenging due to the coupling of multiple processes with widely disparate time scales. The advent of exascale computing systems exacerbates these challenges, since these enable ever increasing size and complexity. Recently, there has been renewed interest in developing multirate methods as a means to handle the large range of time scales, as these methods may afford greater accuracy and efficiency than more traditional approaches of using IMEX and low-order operator splitting schemes. However, there have been few performance studies that compare different classes of multirate integrators on complex application problems. We study the performance of several newly developed multirate infinitesimal (MRI) methods, implemented in the SUNDIALS solver package, on two reacting flow model problems built on structured mesh frameworks. The first model revisits the work of Emmet et al. (2014) on a compressible reacting flow problem with complex chemistry that is implemented using BoxLib but where we now include comparisons between a new explicit MRI scheme with the multirate spectral deferred correction (SDC) methods in the original paper. The second problem uses the same complex chemistry as the first problem, combined with a simplified flow model, but run at a large spatial scale where explicit methods become infeasible due to stability constraints. Two recently developed implicit-explicit MRI multirate methods are tested. These methods rely on advanced features of the AMReX framework on which the model is built, such as multilevel grids and multilevel preconditioners. The results from these two problems show that MRI multirate methods can offer significant performance benefits on complex multiphysics application problems and that these methods may be combined with advanced spatial discretization to compound the advantages of both

The economic implications of HLA matching in cadaveric renal transplantation.

Abstract Background: The potential economic effects of the allocation of cadaveric kidneys on the basis of tissue-matching criteria are controversial. We analyzed the economic costs associated with the transplantation of cadaveric kidneys with various numbers of HLA mismatches and examined the potential economic benefits of a local, as compared with a national, system designed to minimize HLA mismatches between donor and recipient in first cadaveric renal transplantations. Methods: All data were supplied by the U.S. Renal Data System. Data on all payments made by Medicare from 1991 through 1997 for the care of recipients of a first cadaveric renal transplant were analyzed according to the number of HLA-A, B, and DR mismatches between donor and recipient and the duration of cold ischemia before transplantation. Results: Average Medicare payments for renal-transplant recipients in the three years after transplantation increased from $60,436 per patient for fully HLA-matched kidneys (those with no HLA-A, B, or DR mismatches) to$80,807 for kidneys with six HLA mismatches between donor and recipient, a difference of 34 percent (P\u3c0.001). By three years after transplantation, the average Medicare payments were $64,119 for transplantations of kidneys with less than 12 hours of cold-ischemia time and$74,997 for those with more than 36 hours (P\u3c0.001). In simulations, the assignment of cadaveric kidneys to recipients by a method that minimized HLA mismatching within a local geographic area (i.e., within one of the approximately 50 organ-procurement organizations, which cover widely varying geographic areas) produced the largest cost savings ($4,290 per patient over a period of three years) and the largest improvements in the graft-survival rate (2.3 percent) when the potential costs of longer cold-ischemia time were considered. Conclusions: Transplantation of better-matched cadaveric kidneys could have substantial economic advantages. In our simulations, HLA-based allocation of kidneys at the local level produced the largest estimated cost savings, when the duration of cold ischemia was taken into account. No additional savings were estimated to result from a national allocation program, because the additional costs of longer cold-ischemia time were greater than the advantages of optimizing HLA matching

Recommendations for the Determination of Nutrients in Seawater to High Levels of Precision and Inter-Comparability using Continuous Flow Analysers

The Global Ocean Ship-based Hydrographic Investigations Program (GO-SHIP) brings together scientists with interests in physical oceanography, the carbon cycle, marine biogeochemistry and ecosystems, and other users and collectors of ocean interior data to develop a sustained global network of hydrographic sections as part of the Global Ocean Climate Observing System. A series of manuals and guidelines are being produced by GO-SHIP which update those developed by the World Ocean Circulation Experiment (WOCE) in the early 1990s. Analysis of the data collected in WOCE suggests that improvements are needed in the collection of nutrient data if they are to be used for determining change within the ocean interior. Production of this manual is timely as it coincides with the development of reference materials for nutrients in seawater (RMNS). These RMNS solutions will be produced in sufficient quantities and be of sufficient quality that they will provide a basis for improving the consistency of nutrient measurements both within and between cruises. This manual is a guide to suggested best practice in performing nutrient measurements at sea. It provides a detailed set of advice on laboratory practice for all the procedures surrounding the use of 1 gas-segmented continuous flow analysers (CFA) for the determination of dissolved nutrients (usually ammonium, nitrate, nitrite, phosphate and silicate) at sea. It does not proscribe the use of a particular instrument or related chemical method as these are well described in other publications. The manual provides a brief introduction to the CFA method, the collection and storage of samples, considerations in the preparation of reagents and the calibrations of the system. It discusses how RMNS solutions can be used to “track” the performance of a system during a cruise and between cruises. It provides a format for the meta-data that need to be reported along side the sample data at the end of a cruise so that the quality of the reported data can be evaluated and set in context relative to other data sets. Most importantly the central manual is accompanied by a set of nutrient standard operating procedures (NSOPs) that provide detailed information on key procedures that are necessary if best quality data are to be achieved consistently. These cover sample collection and storage, an example NSOP for the use of a CFA system at sea, high precision preparation of calibration solutions, assessment of the true calibration blank, checking the linearity of a calibration and the use of internal and externally prepared reference solutions for controlling the precision of data during a cruise and between cruises. An example meta-data report and advice on the assembly of the quality control and statistical data that should form part of the meta-data report are also given

Pan-chromatic observations of the remarkable nova LMC 2012

We present the results of an intensive multiwavelength campaign on nova LMC 2012. This nova evolved very rapidly in all observed wavelengths. The time to fall two magnitudes in the V band was only 2 days. In X-rays the super soft phase began 13$\pm$5 days after discovery and ended around day 50 after discovery. During the super soft phase, the \Swift/XRT and \Chandra\ spectra were consistent with the underlying white dwarf being very hot, $\sim$ 1 MK, and luminous, $\sim$ 10$^{38}$ erg s$^{-1}$. The UV, optical, and near-IR photometry showed a periodic variation after the initial and rapid fading had ended. Timing analysis revealed a consistent 19.24$\pm$0.03 hr period in all UV, optical, and near-IR bands with amplitudes of $\sim$ 0.3 magnitudes which we associate with the orbital period of the central binary. No periods were detected in the corresponding X-ray data sets. A moderately high inclination system, $i$ = 60$\pm$10^{\arcdeg}, was inferred from the early optical emission lines. The {\it HST}/STIS UV spectra were highly unusual with only the \ion{N}{5} (1240\AA) line present and superposed on a blue continuum. The lack of emission lines and the observed UV and optical continua from four epochs can be fit with a low mass ejection event, $\sim$ 10$^{-6}$ M$_{\odot}$, from a hot and massive white dwarf near the Chandrasekhar limit. The white dwarf, in turn, significantly illuminated its subgiant companion which provided the bulk of the observed UV/optical continuum emission at the later dates. The inferred extreme white dwarf characteristics and low mass ejection event favor nova LMC 2012 being a recurrent nova of the U Sco subclass.Comment: 18 figures, 6 tables (one online only containing all the photometry

Identification of the dynamics of biofouled underwater gliders

Marine growth has been observed to cause a drop in the horizontal and vertical velocities of underwater gliders, thus making them unresponsive and needing immediate recovery. Currently, no strategies exist to correctly identify the onset of marine growth for gliders and only limited datasets of biofouled hulls exist. Here, a field test has been run to investigate the impact of marine growth on the dynamics of underwater gliders. A Slocum glider was deployed first for eight days with drag stimulators to simulate severe biofouling; then the vehicle was redeployed with no additions to the hull for a further 20 days. The biofouling caused a speed reduction due to a significant increase in drag. Additionally, the lower speed causes the steadystate flight stage to last longer and thus a shortening of mission duration. As actual biofouling due to p. pollicipes happened during the deployment, it was possible to develop and test a system that successfully detects and identifies high levels of marine growth on the glider using steady-state flight data. The system will greatly help pilots re-plan missions to safely recover the vehicle if significant biofouling is detected