arXiv subjects

Stefano Markidis

Publications and source records attributed to Stefano Markidis.

At least 91 records · Page 5Linked to original sources

arXiv2022

Workflows to driving high-performance interactive supercomputing for urgent decision making

Interactive urgent computing is a small but growing user of supercomputing resources. However there are numerous technical challenges that must be overcome to make supercomputers fully suited to the wide range of urgent workloads which could benefit from the computational power delivered by such instruments. An important question is how to connect the different components of an urgent workload; namely the users, the simulation codes, and external data sources, together in a structured and accessible manner. In this paper we explore the role of workflows from both the perspective of marshalling and control of urgent workloads, and at the individual HPC machine level. Ultimately requiring two workflow systems, by using a space weather prediction urgent use-cases, we explore the benefit that these two workflow systems provide especially when one exploits the flexibility enabled by them interoperating.

cs.DC↗

arXiv2022

Large-Scale Direct Numerical Simulations of Turbulence Using GPUs and Modern Fortran

We present our approach to making direct numerical simulations of turbulence with applications in sustainable shipping. We use modern Fortran and the spectral element method to leverage and scale on supercomputers powered by the Nvidia A100 and the recent AMD Instinct MI250X GPUs, while still providing support for user software developed in Fortran. We demonstrate the efficiency of our approach by performing the world's first direct numerical simulation of the flow around a Flettner rotor at Re=30'000 and its interaction with a turbulent boundary layer. We present one of the first performance comparisons between the AMD Instinct MI250X and Nvidia A100 GPUs for scalable computational fluid dynamics. Our results show that one MI250X offers performance on par with two A100 GPUs and has a similar power efficiency.

cs.MS↗

arXiv2022

Exploring Techniques for the Analysis of Spontaneous Asynchronicity in MPI-Parallel Applications

This paper studies the utility of using data analytics and machine learning techniques for identifying, classifying, and characterizing the dynamics of large-scale parallel (MPI) programs. To this end, we run microbenchmarks and realistic proxy applications with the regular compute-communicate structure on two different supercomputing platforms and choose the per-process performance and MPI time per time step as relevant observables. Using principal component analysis, clustering techniques, correlation functions, and a new "phase space plot," we show how desynchronization patterns (or lack thereof) can be readily identified from a data set that is much smaller than a full MPI trace. Our methods also lead the way towards a more general classification of parallel program dynamics.

cs.DC↗

arXiv2021

A Review on Parallel Virtual Screening Softwares for High Performance Computers

Drug discovery is the most expensive, time demanding and challenging project in biopharmaceutical companies which aims at the identification and optimization of lead compounds from large-sized chemical libraries. The lead compounds should have high affinity binding and specificity for a target associated with a disease and in addition they should have favorable pharmacodynamic and pharmacokinetic properties (grouped as ADMET properties). Overall, drug discovery is a multivariable optimization and can be carried out in supercomputers using a reliable scoring function which is a measure of binding affinity or inhibition potential of the drug-like compound. The major problem is that the number of compounds in the chemical spaces is huge making the computational drug discovery very demanding. However, it is cheaper and less time consuming when compared to experimental high throughput screening. As the problem is to find the most stable (global) minima for numerous protein-ligand complexes (at the order of 10$^6$ to 10$^{12}$), the parallel implementation of in-silico virtual screening can be exploited to make the drug discovery in affordable time. In this review, we discuss such implementations of parallelization algorithms in virtual screening programs. The nature of different scoring functions and search algorithms are discussed, together with a performance analysis of several docking softwares ported on high-performance computing architectures.

cs.DC↗

arXiv2021

Utilising urgent computing to tackle the spread of mosquito-borne diseases

It is estimated that around 80\% of the world's population live in areas susceptible to at-least one major vector borne disease, and approximately 20% of global communicable diseases are spread by mosquitoes. Furthermore, the outbreaks of such diseases are becoming more common and widespread, with much of this driven in recent years by socio-demographic and climatic factors. These trends are causing significant worry to global health organisations, including the CDC and WHO, and-so an important question is the role that technology can play in addressing them. In this work we describe the integration of an epidemiology model, which simulates the spread of mosquito-borne diseases, with the VESTEC urgent computing ecosystem. The intention of this work is to empower human health professionals to exploit this model and more easily explore the progression of mosquito-borne diseases. Traditionally in the domain of the few research scientists, by leveraging state of the art visualisation and analytics techniques, all supported by running the computational workloads on HPC machines in a seamless fashion, we demonstrate the significant advantages that such an integration can provide. Furthermore we demonstrate the benefits of using an ecosystem such as VESTEC, which provides a framework for urgent computing, in supporting the easy adoption of these technologies by the epidemiologists and disaster response professionals more widely.

cs.DC↗

arXiv2021

Strong Scaling of OpenACC enabled Nek5000 on several GPU based HPC systems

We present new results on the strong parallel scaling for the OpenACC-accelerated implementation of the high-order spectral element fluid dynamics solver Nek5000. The test case considered consists of a direct numerical simulation of fully-developed turbulent flow in a straight pipe, at two different Reynolds numbers $Re_τ=360$ and $Re_τ=550$, based on friction velocity and pipe radius. The strong scaling is tested on several GPU-enabled HPC systems, including the Swiss Piz Daint system, TACC's Longhorn, Jülich's JUWELS Booster, and Berzelius in Sweden. The performance results show that speed-up between 3-5 can be achieved using the GPU accelerated version compared with the CPU version on these different systems. The run-time for 20 timesteps reduces from 43.5 to 13.2 seconds with increasing the number of GPUs from 64 to 512 for $Re_τ=550$ case on JUWELS Booster system. This illustrates the GPU accelerated version the potential for high throughput. At the same time, the strong scaling limit is significantly larger for GPUs, at about $2000-5000$ elements per rank; compared to about $50-100$ for a CPU-rank.

cs.DC↗

arXiv2021

A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays

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.

cs.DC↗

arXiv2021

Automated classification of plasma regions using 3D particle energy distributions

We investigate the properties of the ion sky maps produced by the Dual Ion Spectrometers (DIS) from the Fast Plasma Investigation (FPI). We have trained a convolutional neural network classifier to predict four regions crossed by the MMS on the dayside magnetosphere: solar wind, ion foreshock, magnetosheath, and magnetopause using solely DIS spectrograms. The accuracy of the classifier is >98%. We use the classifier to detect mixed plasma regions, in particular to find the bow shock regions. A similar approach can be used to identify the magnetopause crossings and reveal regions prone to magnetic reconnection. Data processing through the trained classifier is fast and efficient and thus can be used for classification for the whole MMS database.

physics.space-ph↗

arXiv2021

Accelerating Radiation Therapy Dose Calculation with Nvidia GPUs

Radiation Treatment Planning (RTP) is the process of planning the appropriate external beam radiotherapy to combat cancer in human patients. RTP is a complex and compute-intensive task, which often takes a long time (several hours) to compute. Reducing this time allows for higher productivity at clinics and more sophisticated treatment planning, which can materialize in better treatments. The state-of-the-art in medical facilities uses general-purpose processors (CPUs) to perform many steps in the RTP process. In this paper, we explore the use of accelerators to reduce RTP calculating time. We focus on the step that calculates the dose using the Graphics Processing Unit (GPU), which we believe is an excellent candidate for this computation type. Next, we create a highly optimized implementation for a custom Sparse Matrix-Vector Multiplication (SpMV) that operates on numerical formats unavailable in state-of-the-art SpMV libraries (e.g., Ginkgo and cuSPARSE). We show that our implementation is several times faster than the baseline (up-to 4x) and has a higher operational intensity than similar (but different) versions such as Ginkgo and cuSPARSE.

cs.DC↗

arXiv2021

Higgs Boson Classification: Brain-inspired BCPNN Learning with StreamBrain

One of the most promising approaches for data analysis and exploration of large data sets is Machine Learning techniques that are inspired by brain models. Such methods use alternative learning rules potentially more efficiently than established learning rules. In this work, we focus on the potential of brain-inspired ML for exploiting High-Performance Computing (HPC) resources to solve ML problems: we discuss the BCPNN and an HPC implementation, called StreamBrain, its computational cost, suitability to HPC systems. As an example, we use StreamBrain to analyze the Higgs Boson dataset from High Energy Physics and discriminate between background and signal classes in collisions of high-energy particle colliders. Overall, we reach up to 69.15% accuracy and 76.4% Area Under the Curve (AUC) performance.

cs.LG↗

arXiv2021

The Old and the New: Can Physics-Informed Deep-Learning Replace Traditional Linear Solvers?

Physics-Informed Neural Networks (PINN) are neural networks encoding the problem governing equations, such as Partial Differential Equations (PDE), as a part of the neural network. PINNs have emerged as a new essential tool to solve various challenging problems, including computing linear systems arising from PDEs, a task for which several traditional methods exist. In this work, we focus first on evaluating the potential of PINNs as linear solvers in the case of the Poisson equation, an omnipresent equation in scientific computing. We characterize PINN linear solvers in terms of accuracy and performance under different network configurations (depth, activation functions, input data set distribution). We highlight the critical role of transfer learning. Our results show that low-frequency components of the solution converge quickly as an effect of the F-principle. In contrast, an accurate solution of the high frequencies requires an exceedingly long time. To address this limitation, we propose integrating PINNs into traditional linear solvers. We show that this integration leads to the development of new solvers whose performance is on par with other high-performance solvers, such as PETSc conjugate gradient linear solvers, in terms of performance and accuracy. Overall, while the accuracy and computational performance are still a limiting factor for the direct use of PINN linear solvers, hybrid strategies combining old traditional linear solver approaches with new emerging deep-learning techniques are among the most promising methods for developing a new class of linear solvers.

math.NA↗

arXiv2021

A Deep Learning-Based Particle-in-Cell Method for Plasma Simulations

We design and develop a new Particle-in-Cell (PIC) method for plasma simulations using Deep-Learning (DL) to calculate the electric field from the electron phase space. We train a Multilayer Perceptron (MLP) and a Convolutional Neural Network (CNN) to solve the two-stream instability test. We verify that the DL-based MLP PIC method produces the correct results using the two-stream instability: the DL-based PIC provides the expected growth rate of the two-stream instability. The DL-based PIC does not conserve the total energy and momentum. However, the DL-based PIC method is stable against the cold-beam instability, affecting traditional PIC methods. This work shows that integrating DL technologies into traditional computational methods is a viable approach for developing next-generation PIC algorithms.

physics.plasm-ph↗

arXiv2021

Neko: A Modern, Portable, and Scalable Framework for High-Fidelity Computational Fluid Dynamics

Recent trends and advancement in including more diverse and heterogeneous hardware in High-Performance Computing is 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. CFD is one of the many application domains affected. In this paper, we present Neko, a portable framework for high-order spectral element flow simulations. Unlike prior works, Neko adopts a modern object-oriented approach, allowing multi-tier abstractions of the solver stack and facilitating hardware backends ranging from general-purpose processors 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.

cs.MS↗

arXiv2021

StreamBrain: An HPC Framework for Brain-like Neural Networks on CPUs, GPUs and FPGAs

The modern deep learning method based on backpropagation has surged in popularity and has been used in multiple domains and application areas. At the same time, there are other -- less-known -- machine learning algorithms with a mature and solid theoretical foundation whose performance remains unexplored. One such example is the brain-like Bayesian Confidence Propagation Neural Network (BCPNN). In this paper, we introduce StreamBrain -- a framework that allows neural networks based on BCPNN to be practically deployed in High-Performance Computing systems. StreamBrain is a domain-specific language (DSL), similar in concept to existing machine learning (ML) frameworks, and supports backends for CPUs, GPUs, and even FPGAs. We empirically demonstrate that StreamBrain can train the well-known ML benchmark dataset MNIST within seconds, and we are the first to demonstrate BCPNN on STL-10 size networks. We also show how StreamBrain can be used to train with custom floating-point formats and illustrate the impact of using different bfloat variations on BCPNN using FPGAs.

cs.DC↗

arXiv2021

High-Performance Spectral Element Methods on Field-Programmable Gate Arrays

Improvements in computer systems have historically relied on two well-known observations: Moore's law and Dennard's scaling. Today, both these observations are ending, forcing computer users, researchers, and practitioners to abandon the general-purpose architectures' comforts in favor of emerging post-Moore systems. Among the most salient of these post-Moore systems is the Field-Programmable Gate Array (FPGA), which strikes a convenient balance between complexity and performance. In this paper, we study modern FPGAs' applicability in accelerating the Spectral Element Method (SEM) core to many computational fluid dynamics (CFD) applications. We design a custom SEM hardware accelerator operating in double-precision that we empirically evaluate on the latest Stratix 10 GX-series FPGAs and position its performance (and power-efficiency) against state-of-the-art systems such as ARM ThunderX2, NVIDIA Pascal/Volta/Ampere Tesla-series cards, and general-purpose manycore CPUs. Finally, we develop a performance model for our SEM-accelerator, which we use to project future FPGAs' performance and role to accelerate CFD applications, ultimately answering the question: what characteristics would a perfect FPGA for CFD applications have?

cs.DC↗

arXiv2020

Kinetic Modeling of Magnetospheres

This paper presents the state of the art of kinetic modeling techniques for simulating plasma kinetic dynamics in magnetospheres. We describe the critical numerical techniques for enabling large-scale kinetic simulations of magnetospheres: parameter scaling, implicit Particle-in-Cell schemes, and fluid-kinetic coupling. We show an application of these techniques to study particle acceleration and heating in asymmetric magnetic reconnection in the Ganymede magnetosphere.

physics.space-ph↗

arXiv2020

Automatic Particle Trajectory Classification in Plasma Simulations

Numerical simulations of plasma flows are crucial for advancing our understanding of microscopic processes that drive the global plasma dynamics in fusion devices, space, and astrophysical systems. Identifying and classifying particle trajectories allows us to determine specific on-going acceleration mechanisms, shedding light on essential plasma processes. Our overall goal is to provide a general workflow for exploring particle trajectory space and automatically classifying particle trajectories from plasma simulations in an unsupervised manner. We combine pre-processing techniques, such as Fast Fourier Transform (FFT), with Machine Learning methods, such as Principal Component Analysis (PCA), k-means clustering algorithms, and silhouette analysis. We demonstrate our workflow by classifying electron trajectories during magnetic reconnection problem. Our method successfully recovers existing results from previous literature without a priori knowledge of the underlying system. Our workflow can be applied to analyzing particle trajectories in different phenomena, from magnetic reconnection, shocks to magnetospheric flows. The workflow has no dependence on any physics model and can identify particle trajectories and acceleration mechanisms that were not detected before.

physics.comp-ph↗

arXiv2020

tf-Darshan: Understanding Fine-grained I/O Performance in Machine Learning Workloads

Machine Learning applications on HPC systems have been gaining popularity in recent years. The upcoming large scale systems will offer tremendous parallelism for training through GPUs. However, another heavy aspect of Machine Learning is I/O, and this can potentially be a performance bottleneck. TensorFlow, one of the most popular Deep-Learning platforms, now offers a new profiler interface and allows instrumentation of TensorFlow operations. However, the current profiler only enables analysis at the TensorFlow platform level and does not provide system-level information. In this paper, we extend TensorFlow Profiler and introduce tf-Darshan, both a profiler and tracer, that performs instrumentation through Darshan. We use the same Darshan shared instrumentation library and implement a runtime attachment without using a system preload. We can extract Darshan profiling data structures during TensorFlow execution to enable analysis through the TensorFlow profiler. We visualize the performance results through TensorBoard, the web-based TensorFlow visualization tool. At the same time, we do not alter Darshan's existing implementation. We illustrate tf-Darshan by performing two case studies on ImageNet image and Malware classification. We show that by guiding optimization using data from tf-Darshan, we increase POSIX I/O bandwidth by up to 19% by selecting data for staging on fast tier storage. We also show that Darshan has the potential of being used as a runtime library for profiling and providing information for future optimization.

cs.DC↗