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Graphs occur in several places in real world from road networks, social networks and scientific simulations. Connectivity is a graph analysis software to graph connectivity in modern architectures like multicore CPUs, Xeon Phi and GPUs.
ENSIGN is a data analytics software package offering a modern unsupervised machine learning solution for scalable discovery in Big Data. The analytics in ENSIGN are based on an advanced mathematical tool called tensor decomposition and they are optimized to run efficiently on a range of computing platforms (from small multicore Desktop platforms to large Supercomputing clusters and novel high-end memory-driven computing platforms such as HPE Superdome Flex). ENSIGN enables the user to extract deep insights from the entirety of massive-scale (100s of Gigabytes or Terabytes scale) multidimensional data. ENSIGN uncovers latent patterns in data without the user having to specify or describe what the patterns are; the user, in the first place, may not even know such patterns existed and that they have to look for such patterns. The insights gained from ENSIGN could be trailheads that can be used as starting points for deeper forensic investigation.
ENSIGN is a data analytics software package offering a modern unsupervised machine learning solution for scalable discovery in Big Data. The analytics in ENSIGN are based on an advanced mathematical tool called tensor decomposition and they are optimized to run efficiently on a range of computing platforms (from small multicore Desktop platforms to large Supercomputing clusters and novel high-end memory-driven computing platforms such as HPE Superdome Flex). ENSIGN enables the user to extract deep insights from the entirety of massive-scale (100s of Gigabytes or Terabytes scale) multidimensional data. ENSIGN uncovers latent patterns in data without the user having to specify or describe what the patterns are; the user, in the first place, may not even know such patterns existed and that they have to look for such patterns. The insights gained from ENSIGN could be trailheads that can be used as starting points for deeper forensic investigation.
A Hierarchical Parallel Tensor Infrastructure (HiParTI), is to support fast essential sparse tensor operations and tensor decompositions on multicore CPU and GPU architectures. It consists of sparse tensor decompositions, CANDECOMP/PARAFAC (CP) and Tucker decompositions, fundamental tensor operations, and tensor transformations
The software framework, AMReX, supports the development of block-structured adaptive mesh refinement (AMR) algorithms for solving systems of partial differential equations. AMR reduces the computational cost and memory footprint compared to a uniform mesh while preserving the essential local descriptions of different physical processes in complex multiphysics algorithms. AMR uses a hierarchical representation of the solution at multiple levels of resolution where the solution on each level is defined on the union of data containers at that resolution. These data containers, which represent the solution over a logically rectangular subregion of the domain, can contain field data defined on a mesh, Lagrangian particles or combinations of both. In addition to these basic data types, AMReX supports a multilevel embedded boundary representation of complex geometry; linear solvers for cell-centered and nodal data; asynchronous I/O in a native format readable by ParaView, VisIt and yt; and interfaces to hypre and PETSc solvers. AMReX enables applications to run on distributed memory architectures with multicore CPUs and with GPU accelerators. AMReX uses a lightweight abstraction layer that effectively hides the details of the architecture from the application. The framework currently supports CUDA, HIP and SYCL for GPU acceleration and OpenMP for multi-core CPU architectures.
Abstract We present a data assimilation package for use with ocean circulation models in analysis, forecasting, and system evaluation applications. The basic functionality of the package is centered on a multivariate linear statistical estimation for a given predicted/background ocean state, observations, and error statistics. Novel features of the package include support for multiple covariance models, and the solution of the least squares normal equations either using the covariance matrix or its inverse—the information matrix. The main focus of this paper, however, is on the solution of the analysis equations using the information matrix, which offers several advantages for solving large problems efficiently. Details of the parameterization of the inverse covariance using Markov random fields are provided and its relationship to finite-difference discretizations of diffusion equations are pointed out. The package can assimilate a variety of observation types from both remote sensing and in situ platforms. The performance of the data assimilation methodology implemented in the package is demonstrated with a yearlong global ocean hindcast with a 1/4° ocean model. The code is implemented in modern Fortran, supports distributed memory, shared memory, multicore architectures, and uses climate and forecasts compliant Network Common Data Form for input/output. The package is freely available with an open source license from www.tendral.com/tsis/ .
Exascale systems are predicted to have approximately 1 billion cores, assuming gigahertz cores. Limitations on affordable network topologies for distributed memory systems of such massive scale bring new challenges to the currently dominant parallel programing model. Currently, there are many efforts to evaluate the hardware and software bottlenecks of exascale designs. It is therefore of interest to model application performance and to understand what changes need to be made to ensure extrapolated scalability. The fast multipole method (FMM) was originally developed for accelerating N-body problems in astrophysics and molecular dynamics but has recently been extended to a wider range of problems. Its high arithmetic intensity combined with its linear complexity and asynchronous communication patterns make it a promising algorithm for exascale systems. In this paper, we discuss the challenges for FMM on current parallel computers and future exascale architectures, with a focus on internode communication. We focus on the communication part only; the efficiency of the computational kernels are beyond the scope of the present study. We develop a performance model that considers the communication patterns of the FMM and observe a good match between our model and the actual communication time on four high-performance computing (HPC) systems, when latency, bandwidth, network topology, and multicore penalties are all taken into account. To our knowledge, this is the first formal characterization of internode communication in FMM that validates the model against actual measurements of communication time. The ultimate communication model is predictive in an absolute sense; however, on complex systems, this objective is often out of reach or of a difficulty out of proportion to its benefit when there exists a simpler model that is inexpensive and sufficient to guide coding decisions leading to improved scaling. The current model provides such guidance.
In this paper we unveil some performance and energy efficiency frontiers for sparse computations on GPU-based supercomputers. We compare the resource efficiency of different sparse matrix–vector products (SpMV) taken from libraries such as cuSPARSE and MAGMA for GPU and Intel’s MKL for multicore CPUs, and develop a GPU sparse matrix–matrix product (SpMM) implementation that handles the simultaneous multiplication of a sparse matrix with a set of vectors in block-wise fashion. While a typical sparse computation such as the SpMV reaches only a fraction of the peak of current GPUs, we show that the SpMM succeeds in exceeding the memory-bound limitations of the SpMV. We integrate this kernel into a GPU-accelerated Locally Optimal Block Preconditioned Conjugate Gradient (LOBPCG) eigensolver. LOBPCG is chosen as a benchmark algorithm for this study as it combines an interesting mix of sparse and dense linear algebra operations that is typical for complex simulation applications, and allows for hardware-aware optimizations. In a detailed analysis we compare the performance and energy efficiency against a multi-threaded CPU counterpart. The reported performance and energy efficiency results are indicative of sparse computations on supercomputers.
We present a high-performance coupled electrodynamics–micromagnetics solver for full physical modeling of signals in microelectronic circuitry. The overall strategy couples a finite-difference time-domain approach for Maxwell’s equations to a magnetization model described by the Landau–Lifshitz–Gilbert equation. The algorithm is implemented in the Exascale Computing Project software framework, AMReX, which provides effective scalability on manycore and GPU-based supercomputing architectures. Furthermore, the code leverages ongoing developments of the Exascale Application Code, WarpX, which is primarily being developed for plasma wakefield accelerator modeling. Our temporal coupling scheme provides second-order accuracy in space and time by combining the integration steps for the magnetic field and magnetization into an iterative sub-step that includes a trapezoidal temporal discretization for the magnetization. The performance of the algorithm is demonstrated by the excellent scaling results on NERSC multicore and GPU systems, with a significant (59×) speedup on the GPU using a node-by-node comparison. We demonstrate the utility of our code by performing simulations of an electromagnetic waveguide and a magnetically tunable filter.
MAGMA (Matrix Algebra for GPU and Multicore Architectures) is a pivotal open-source library in the landscape of GPU-enabled dense and sparse linear algebra computations. With a repertoire of approximately 750 numerical routines across four precisions, MAGMA is deeply ingrained in the DOE software stack, playing a crucial role in high-performance computing. Notable projects such as ExaConstit, HiOP, MARBL, and STRUMPACK, among others, directly harness the capabilities of MAGMA. In addition, the MAGMA development team has been acknowledged multiple times for contributing to the vendors’ numerical software stacks. Looking back over the time of the Exascale Computing Project (ECP), we highlight how MAGMA has adapted to recent changes in modern HPC systems, especially the growing gap between CPU and GPU compute capabilities, as well as the introduction of low precision arithmetic in modern GPUs. We also describe MAGMA’s direct impact on several ECP projects. Maintaining portable performance across NVIDIA and AMD GPUs, and with current efforts toward supporting Intel GPUs, MAGMA ensures its adaptability and relevance in the ever-evolving landscape of GPU architectures.
The exploration of hybrid quantum-classical algorithms and programming models on noisy near-term quantum hardware has begun. As hybrid programs scale towards classical intractability, validation and benchmarking are critical to understanding the utility of the hybrid computational model. In this paper, we demonstrate a newly developed quantum circuit simulator based on tensor network theory that enables intermediate-scale verification and validation of hybrid quantum-classical computing frameworks and programming models. We present our tensor-network quantum virtual machine (TNQVM) simulator which stores a multi-qubit wavefunction in a compressed (factorized) form as a matrix product state, thus enabling single-node simulations of larger qubit registers, as compared to brute-force statevector simulators. Our simulator is designed to be extensible in both the tensor network form and the classical hardware used to run the simulation (multicore, GPU, distributed). The extensibility of the TNQVM simulator with respect to the simulation hardware type is achieved via a pluggable interface for different numerical backends (e.g., ITensor and ExaTENSOR numerical libraries). We demonstrate the utility of our TNQVM quantum circuit simulator through the verification of randomized quantum circuits and the variational quantum eigensolver algorithm, both expressed within the eXtreme-scale ACCelerator (XACC) programming model.
In the JLab Electron Ion Collider (JLEIC) project the traditional electron cooling technique is used to reduce the ion beam emittance at the booster ring, and to compensate the intrabeam scattering effect and maintain the ion beam emittance during collision at the collider ring. A new electron cooling process simulation program has been developed to fulfill the requirements of the JLEIC electron cooler design. The new program allows the users to calculate the electron cooling rate and simulate the cooling process with either DC or bunched electron beam to cool either coasting or bunched ion beam. It has been benchmarked with BETACOOL in aspect of accuracy and efficiency. In typical electron cooling process of JLEIC, the two programs agree very well and we have seen a significant improvement of computational speed using the new one. Being adaptive to the modern multicore hardware makes it possible to further enhance the efficiency for computationally intensive problems. The new program is being actively used in the electron cooling study and cooler design for JLEIC. We will present our models and some simulation results in this paper.
The Energy Research and Forecasting (ERF) code is a new model that simulates the mesoscale and microscale dynamics of the atmosphere using the latest high-performance computing architectures. It employs hierarchical parallelism using an MPI+X model, where X may be OpenMP on multicore CPU-only systems, or CUDA, HIP, or SYCL on GPU-accelerated systems. ERF is built on AMReX (Zhang et al., 2019, 2021), a block-structured adaptive mesh refinement (AMR) software framework that provides the underlying performance-portable software infrastructure for block-structured mesh operations. The "energy" aspect of ERF indicates that the software has been developed with renewable energy applications in mind. In addition to being a numerical weather prediction model, ERF is designed to provide a flexible computational framework for the exploration and investigation of different physics parameterizations and numerical strategies, and to characterize the flow field that impacts the ability of wind turbines to extract wind energy. The ERF development is part of a broader effort led by the US Department of Energy's Wind Energy Technologies Office.
A widening gap exists between the peak performance of high-performance computers and the performance achieved by complex applications running on these platforms. Over the next decade, extreme-scale systems will present major new challenges to algorithm development that could amplify this mismatch in such a way that it prevents the productive use of future DOE Leadership computers due to the following; Extreme levels of parallelism due to multicore processors; An increase in system fault rates requiring algorithms to be resilient beyond just checkpoint/restart; Complex memory hierarchies and costly data movement in both energy and performance; Heterogeneous system architectures (mixing CPUs, GPUs, etc.); and Conflicting goals of performance, resilience, and power requirements.
A number of Department of Energy (DOE) science applications, involving exascale computing systems and large experimental facilities, are expected to generate large volumes of data, in the range of petabytes to exabytes, which will be transported over wide-area networks for the purpose of storage, visualization, and analysis. The objectives of this proposal are to (1) develop and test the component technologies and their synthesis methods to achieve source-to-sink high-performance flows, and (2) develop tools that provide these capabilities through simple interfaces to users and applications. In terms of the former, we propose to develop (1) optimization methods that align and transition multiple storage flows to multiple network flows on multicore, multibus hosts; and (2) edge and long-haul network path realization and maintenance using advanced provisioning methods including OSCARS and OpenFlow. We also propose synthesis methods that combine these individual technologies to compose high-performance flows using a collection of constituent storage-network flows, and realize them across the storage and local network connections as well as long-haul connections. We propose to develop automated user tools that profile the hosts, storage systems, and network connections; compose the source-to-sink complex flows; and set up and maintain the needed network connections.
This report documents the ASC/ATDM Kokkos deliverable "Production Portable Dy- namic Task DAG Capability." This capability enables applications to create and execute a dynamic task DAG ; a collection of heterogeneous computational tasks with a directed acyclic graph (DAG) of "execute after" dependencies where tasks and their dependencies are dynamically created and destroyed as tasks execute. The Kokkos task scheduler executes the dynamic task DAG on the target execution resource; e.g. a multicore CPU, a manycore CPU such as Intel's Knights Landing (KNL), or an NVIDIA GPU. Several major technical challenges had to be addressed during development of Kokkos' Task DAG capability: (1) portability to a GPU with it's simplified hardware and micro- runtime, (2) thread-scalable memory allocation and deallocation from a bounded pool of memory, (3) thread-scalable scheduler for dynamic task DAG, (4) usability by applications.
The STDA05-16 milestone comprises the following 3 distinct deliverables. OpenMP VTK-m currently supports three types of devices: serial CPU, TBB, and CUDA. To run algorithms on multicore CPU-type devices (such as Xeon and Xeon Phi), TBB is required. However, there are known issues with integrating a software product using TBB with another one using OpenMP. Therefore, we will add an OpenMP device to the VTK-m software. When engaged, this device will run parallel algorithms using OpenMP directives. This will mesh more nicely with other code also using OpenMP. Rendering Topological Entities VTK-m currently supports surface rendering by tessellation of data structures,and rendering the resulting triangles. We will extend current functionality to include face, edge, and point rendering. Better Dynamic Types Impl For the best efficiency across all platforms, VTK-m algorithms use static typing with C++ templates. However, many libraries like VTK, ParaView, and Visit use dynamic types with virtual functions because data types often cannot be determined at compile time. We have an interface in VTK-m to merge these two typing mechanisms by generating all possible combinations of static types when faced with a dynamic type. Although this mechanism works, it generates very large executables and takes a very long time to compile. As we move forward, it is clear that these problems will get worse and become infeasible at exascale. We will rectify the problem by introducing some level of virtual methods, which require only a single code path, within VTK-m algorithms. This first milestone produces a design document to propose an approach to the new system.
This report describes a new capability for hierarchical task-data parallelism using Sandia's Kokkos and Qthreads, and evaluation of this capability with sparse matrix Cholesky factorization and social network triangle enumeration mini-applications. Hierarchical task-data parallelism consists of a collection of tasks with executes-after dependences where each task contains data parallel operations performed on a team of hardware threads. The collection of tasks and dependences form a directed acyclic graph of tasks - a task DAG. Major challenges of this research and development effort include: portability and performance across multicore CPU; manycore Intel Xeon Phi, and NVIDIA GPU architectures; scalability with respect to hardware concurrency and size of the task DAG; and usability of the application programmer interface (API).