Recent trends and advancements in including more diverse and heterogeneous hardware in High-Performance Computing (HPC) are challenging scientific software developers in their pursuit of efficient numerical methods with sustained performance across a diverse set of platforms. As a result, researchers are today forced to re-factor their codes to leverage these powerful new heterogeneous systems. We present our design considerations of Neko—a portable framework for high-fidelity spectral element flow simulations. Unlike prior works, Neko adopts a modern object-oriented Fortran 2008 approach, allowing multi-tier abstractions of the solver stack and facilitating various hardware backends ranging from general-purpose processors, accelerators down to exotic vector processors and Field-Programmable Gate Arrays (FPGAs). Focusing on the performance and portability of Neko, we describe the framework's device abstraction layer managing device memory, data transfer and kernel launches from Fortran, allowing for a solver written in a hardware-neutral yet performant way. Accelerator-specific optimizations are also discussed, with auto-tuning of key kernels and various communication strategies using device-aware MPI. Finally, we present performance measurements on a wide range of computing platforms, including the EuroHPC pre-exascale system LUMI, where Neko achieves excellent parallel efficiency for a large direct numerical simulation (DNS) of turbulent fluid flow using up to 80% of the entire LUMI supercomputer.

The three-dimensional turbulent flow around a Flettner rotor, i.e. an engine-driven rotating cylinder in an atmospheric boundary layer, is studied via direct numerical simulations (DNS) for three different rotation speeds (α). This technology offers a sustainable alternative mainly for marine propulsion, underscoring the critical importance of comprehending the characteristics of such flow. In this study, we evaluate the aerodynamic loads produced by the rotor of height h, with a specific focus on the changes in lift and drag force along the vertical axis of the cylinder. Correspondingly, we observe that vortex shedding is inhibited at the highest α values investigated. However, in the case of intermediate α, vortices continue to be shed in the upper section of the cylinder (y/h>0.3). As the cylinder begins to rotate, a large-scale motion becomes apparent on the high-pressure side, close to the bottom wall. We offer both a qualitative and quantitative description of this motion, outlining its impact on the wake deflection. This finding is significant as it influences the rotor wake to an extent of approximately one hundred diameters downstream. In practical applications, this phenomenon could influence the performance of subsequent boats and have an impact on the cylinder drag, affecting its fuel consumption. This fundamental study, which investigates a limited yet significant (for DNS) Reynolds number and explores various spinning ratios, provides valuable insights into the complex flow around a Flettner rotor. The simulations were performed using a modern GPU-based spectral element method, leveraging the power of modern supercomputers towards fundamental engineering problems.

The never-ending computational demand from simulations of turbulence makes computational fluid dynamics (CFD) a prime application use case for current and future exascale systems. High-order finite element methods, such as the spectral element method, have been gaining traction as they offer high performance on both multicore CPUs and modern GPU-based accelerators. In this work, we assess how high-fidelity CFD using the spectral element method can exploit the modular supercomputing architecture at scale through domain partitioning, where the computational domain is split between a Booster module powered by GPUs and a Cluster module with conventional CPU nodes. We investigate several different flow cases and computer systems based on the Modular Supercomputing Architecture (MSA). We observe that for our simulations, the communication overhead and load balancing issues incurred by incorporating different computing architectures are seldom worthwhile, especially when I/O is also considered, but when the simulation at hand requires more than the combined global memory on the GPUs, utilizing additional CPUs to increase the available memory can be fruitful. We support our results with a simple performance model to assess when running across modules might be beneficial. As MSA is becoming more widespread and efforts to increase system utilization are growing more important our results give insight into when and how a monolithic application can utilize and spread out to more than one module and obtain a faster time to solution.

Computational fluid dynamics (CFD), in particular applied to turbulent flows, is a research area with great engineering and fundamental physical interest. However, already at moderately high Reynolds numbers the computational cost becomes prohibitive as the range of active spatial and temporal scales is quickly widening. Specifically scale-resolving simulations, including large-eddy simulation (LES) and direct numerical simulations (DNS), thus need to rely on modern efficient numerical methods and corresponding software implementations. Recent trends and advancements, including more diverse and heterogeneous hardware in High-Performance Computing (HPC), are challenging software developers in their pursuit for good performance and numerical stability. The well-known maxim “software outlives hardware” may no longer necessarily hold true, and developers are today forced to re-factor their codebases to leverage these powerful new systems. In this paper, we present Neko, a new portable framework for high-order spectral element discretization, targeting turbulent flows in moderately complex geometries. Neko is fully available as open software. Unlike prior works, Neko adopts a modern object-oriented approach in Fortran 2008, allowing multi-tier abstractions of the solver stack and facilitating hardware backends ranging from general-purpose processors (CPUs) down to exotic vector processors and FPGAs. We show that Neko’s performance and accuracy are comparable to NekRS, and thus on-par with Nek5000’s successor on modern CPU machines. Furthermore, we develop a performance model, which we use to discuss challenges and opportunities for high-order solvers on emerging hardware

We detail our developments in the high-fidelity spectral-element code Neko that are essential for unprecedented large-scale direct numerical simulations of fully developed turbulence. Major inno- vations are modular multi-backend design enabling performance portability across a wide range of GPUs and CPUs, a GPU-optimized preconditioner with task overlapping for the pressure-Poisson equation and in-situ data compression. We carry out initial runs of Rayleigh–Bénard Convection (RBC) at extreme scale on the LUMI and Leonardo supercomputers. We show how Neko is able to strongly scale to 16,384 GPUs and obtain results that are not pos- sible without careful consideration and optimization of the entire simulation workflow. These developments in Neko will help resolv- ing the long-standing question regarding the ultimate regime in RBC. 

Cloud providers began to provide managed services to attract scientific applications, which have been traditionally executed on supercomputers. One example is AWS FSx for Lustre, a fully managed parallel file system (PFS) released in 2018. However, due to the nature of scientific applications, the frontend storage network bandwidth is left completely idle for the majority of its lifetime. Furthermore, the pricing model does not match the scalability requirement. We propose iFast, a novel host-side caching mechanism for scientific applications that improves storage bandwidth utilization and end-to-end application performance: by overlapping compute and data writeback through inexpensive local storage. iFast supports the Massage Passing Interface (MPI) library that is widely used by scientific applications and is implemented as a preloaded library. It requires no change to applications, the MPI library, or support from cloud operators. We demonstrate how iFast can accelerate the end-to-end time of a representative scientific application Neko, by 13-40%.

The computational power of High-Performance Computing (HPC) systems is constantly increasing, however, their input/output (IO) performance grows relatively slowly, and their storage capacity is also limited. This unbalance presents significant challenges for applications such as Molecular Dynamics (MD) and Computational Fluid Dynamics (CFD), which generate massive amounts of data for further visualization or analysis. At the same time, checkpointing is crucial for long runs on HPC clusters, due to limited walltimes and/or failures of system components, and typically requires the storage of large amount of data. Thus, restricted IO performance and storage capacity can lead to bottlenecks for the performance of full application workflows (as compared to computational kernels without IO). In-situ techniques, where data is further processed while still in memory rather to write it out over the I/O subsystem, can help to tackle these problems. In contrast to traditional post-processing methods, in-situ techniques can reduce or avoid the need to write or read data via the IO subsystem. They offer a promising approach for applications aiming to leverage the full power of large scale HPC systems. In-situ techniques can also be applied to hybrid computational nodes on HPC systems consisting of graphics processing units (GPUs) and central processing units (CPUs). On one node, the GPUs would have significant performance advantages over the CPUs. Therefore, current approaches for GPU-accelerated applications often focus on maximizing GPU usage, leaving CPUs underutilized. In-situ tasks using CPUs to perform data analysis or preprocess data concurrently to the running simulation, offer a possibility to improve this underutilization.

With increased computational power through the use of arithmetic in low-precision, a relevant question is how lower precision affects simulation results, especially for chaotic systems where analytical round-off estimates are non-trivial to obtain. In this work, we consider how the uncertainty of the time series of a direct numerical simulation of turbulent channel flow at Ret = 180 is affected when restricted to a reduced-precision representation. We utilize a non-overlapping batch means estimator and find that the mean statistics can, in this case, be obtained with significantly fewer mantissa bits than conventional IEEE-754 double precision, but that the mean values are observed to be more sensitive in the middle of the channel than in the near-wall region. This indicates that using lower precision in the near-wall region, where the majority of the computational efforts are required, may benefit from low-precision floating point units found in upcoming computer hardware.

The impending termination of Moore’s law motivates the search for new forms of computing to continue the performance scaling we have grown accustomed to. Among the many emerging Post-Moore computing candidates, perhaps none is as salient as the Field-Programmable Gate Array (FPGA), which offers the means of specializing and customizing the hardware to the computation at hand.

In this work, we design a custom FPGA-based accelerator for a computational fluid dynamics (CFD) code. Unlike prior work – which often focuses on accelerating small kernels – we target the entire Poisson solver on unstructured meshes based on the high-fidelity spectral element method (SEM) used in modern state-of-the-art CFD systems. We model our accelerator using an analytical performance model based on the I/O cost of the algorithm. We empirically evaluate our accelerator on a state-of-the-art Intel Stratix 10 FPGA in terms of performance and power consumption and contrast it against existing solutions on general-purpose processors (CPUs). Finally, we propose a data movement-reducing technique where we compute geometric factors on the fly, which yields significant (700+ Gflop/s) single-precision performance and an upwards of 2x reduction in runtime for the local evaluation of the Laplace operator.

We end the paper by discussing the challenges and opportunities of using reconfigurable architecture in the future, particularly in the light of emerging (not yet available) technologies.

In situ visualization on high-performance computing systems allows us to analyze simulation results that would otherwise be impossible, given the size of the simulation data sets and offline post-processing execution time. We develop an in situ adaptor for Paraview Catalyst and Nek5000, a massively parallel Fortran and C code for computational fluid dynamics. We perform a strong scalability test up to 2048 cores on KTH’s Beskow Cray XC40 supercomputer and assess in situ visualization’s impact on the Nek5000 performance. In our study case, a high-fidelity simulation of turbulent flow, we observe that in situ operations significantly limit the strong scalability of the code, reducing the relative parallel efficiency to only ≈ 21 % on 2048 cores (the relative efficiency of Nek5000 without in situ operations is ≈ 99 %). Through profiling with Arm MAP, we identified a bottleneck in the image composition step (that uses the Radix-kr algorithm) where a majority of the time is spent on MPI communication. We also identified an imbalance of in situ processing time between rank 0 and all other ranks. In our case, better scaling and load-balancing in the parallel image composition would considerably improve the performance of Nek5000 with in situ capabilities. In general, the result of this study highlights the technical challenges posed by the integration of high-performance simulation codes and data-analysis libraries and their practical use in complex cases, even when efficient algorithms already exist for a certain application scenario.