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The Preconditioned Conjugate Gradient (PCG) method is widely used for solving linear systems of equations with sparse matrices. A recent version of PCG, Pipelined PCG, eliminates the dependencies in the computations of the PCG algorithm so…
With high computation power and memory bandwidth, graphics processing units (GPUs) lend themselves to accelerate data-intensive analytics, especially when such applications fit the single instruction multiple data (SIMD) model. However,…
The complexity of combustion simulations demands the latest high-performance computing tools to accelerate its time-to-solution results. A current trend on HPC systems is the utilization of CPUs with SIMD or vector extensions to exploit…
Simulating large-scale microswimmer dynamics in viscous fluid poses significant challenges due to the coupled high spatial and temporal complexity. Conventional high-performance computing (HPC) methods often address these two dimensions in…
This paper proposes a combination of a hybrid CPU--GPU and a pure GPU software implementation of a direct algorithm for solving shifted linear systems $(A - \sigma I)X = B$ with large number of complex shifts $\sigma$ and multiple…
We describe a strategy for code modernisation of Gadget, a widely used community code for computational astrophysics. The focus of this work is on node-level performance optimisation, targeting current multi/many-core IntelR architectures.…
The trend towards highly parallel multi-processing is ubiquitous in all modern computer architectures, ranging from handheld devices to large-scale HPC systems; yet many applications are struggling to fully utilise the multiple levels of…
The goal of this work is to parallelize the multistep scheme for the numerical approximation of the backward stochastic differential equations (BSDEs) in order to achieve both, a high accuracy and a reduction of the computation time as…
This article presents an automatic approach to quickly derive a good solution for hardware resource partition and task granularity for task-based parallel applications on heterogeneous many-core architectures. Our approach employs a…
Stochastic differential equations (SDEs) are widely used to model systems affected by random processes. In general, the analysis of an SDE model requires numerical solutions to be generated many times over multiple parameter combinations.…
The Variational Quantum Eigensolver (VQE) is a hybrid quantum-classical algorithm for computing ground state energies of molecular systems. We implement VQE to calculate the potential energy surface of the hydrogen molecule (H$_2$) across…
Graphics Processing Unit (GPU) computing is becoming an alternate computing platform for numerical simulations. However, it is not clear which numerical scheme will provide the highest computational efficiency for different types of…
For years, SIMD/vector units have enhanced the capabilities of modern CPUs in High-Performance Computing (HPC) and mobile technology. Typical commercially-available SIMD units process up to 8 double-precision elements with one instruction.…
Next-generation exascale machines with extreme levels of parallelism will provide massive computing resources for large scale numerical simulations of complex physical systems at unprecedented parameter ranges. However, novel numerical…
The introduction of Intel(R) Xeon Phi(TM) coprocessors opened up new possibilities in development of highly parallel applications. The familiarity and flexibility of the architecture together with compiler support integrated into the Intel…
The conductor-like polarization model (C-PCM) with switching/Gaussian smooth discretization is a widely used implicit solvation model in chemical simulations. However, its application in quantum mechanical calculations of large-scale…
The current paper reports on the implementation of a numerical solver on the Graphic Processing Units (GPU) to model reactive gas mixture with detailed chemical kinetics. The solver incorporates high-order finite volume methods for solving…
Persistent homology is a crucial invariant that is used in many areas to understand data. The $O(N^4)$ run time is a hindrance to its use on most large datasets. We give a parallelization method to utilize multi-core machines and clusters.…
This paper focuses on the parallel implementation of a direct $N$-body method~(particle-particle algorithm) and the application of multiple GPUs for galactic dynamics simulations. Application of a hybrid OpenMP-CUDA technology is considered…
Many modern parallel computing systems are heterogeneous at their node level. Such nodes may comprise general purpose CPUs and accelerators (such as, GPU, or Intel Xeon Phi) that provide high performance with suitable energy-consumption…