Related papers: Massively Parallel Fitting of Gaussian Approximati…
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine-learning representation of the density-functional theory (DFT) potential-energy surface, such…
Exascale systems, expected to emerge by the end of the next decade, will require the exploitation of billion-way parallelism at multiple hierarchical levels in order to achieve the desired sustained performance. The task of assessing future…
In this paper, we introduce PASGAL (Parallel And Scalable Graph Algorithm Library), a parallel graph library that scales to a variety of graph types, many processors, and large graph sizes. One special focus of PASGAL is the efficiency on…
Gaussian processes (GPs) play an essential role in biostatistics, scientific machine learning, and Bayesian optimization for their ability to provide probabilistic predictions and model uncertainty. However, GP inference struggles to scale…
Heterogeneous systems are becoming more common on High Performance Computing (HPC) systems. Even using tools like CUDA and OpenCL it is a non-trivial task to obtain optimal performance on the GPU. Approaches to simplifying this task include…
Tensor parallelism is an essential technique for distributed training of large neural networks. However, automatically determining an optimal tensor parallel strategy is challenging due to the gigantic search space, which grows…
Solving point-wise feature correspondence in visual data is a fundamental problem in computer vision. A powerful model that addresses this challenge is to formulate it as graph matching, which entails solving a Quadratic Assignment Problem…
Gaussian Processes are widely used for regression tasks. A known limitation in the application of Gaussian Processes to regression tasks is that the computation of the solution requires performing a matrix inversion. The solution also…
In recent years, large-scale models have demonstrated state-of-the-art performance across various domains. However, training such models requires various techniques to address the problem of limited computing power and memory on devices…
Stochastic simulations need multiple replications in order to build confidence intervals for their results. Even if we do not need a large amount of replications, it is a good practice to speed-up the whole simulation time using the…
We explore different ways to simplify the evaluation of the smooth overlap of atomic positions (SOAP) many-body atomic descriptor [Bart\'{o}k et al., Phys. Rev. B 87, 184115 (2013)]. Our aim is to improve the computational efficiency of…
Asymmetric multicore processors (AMPs) couple high-performance big cores and low-power small cores with the same instruction-set architecture but different features, such as clock frequency or microarchitecture. Previous work has shown that…
This report highlights our work on improving GPU parallelization by supporting compute nodes with multiple GPUs. However, since the default support for multi-GPUs in OpenACC is limited[6], the current implementation allows each MPI process…
Message-passing graph neural network interatomic potentials (GNN-IPs), particularly those with equivariant representations such as NequIP, are attracting significant attention due to their data efficiency and high accuracy. However,…
Although the matrix multiplication plays a vital role in computational linear algebra, there are few efficient solutions for matrix multiplication of the near-sparse matrices. The Sparse Approximate Matrix Multiply (SpAMM) is one of the…
Our goal is compression of massive-scale grid-structured data, such as the multi-terabyte output of a high-fidelity computational simulation. For such data sets, we have developed a new software package called TuckerMPI, a parallel C++/MPI…
There is an ever-present need for shared memory parallelization schemes to exploit the full potential of multi-core architectures. The most common parallelization API addressing this need today is OpenMP. Nevertheless, writing parallel code…
A general-purpose C++ software program called $\mathbb{CGPOPS}$ is described for solving multiple-phase optimal control problems using adaptive Gaussian quadrature collocation. The software employs a Legendre-Gauss-Radau direct orthogonal…
Motivated by the increasing availability of high-performance parallel computing, we design a distributed parallel algorithm for linearly-coupled block-structured nonconvex constrained optimization problems. Our algorithm performs…
A new method for the simulation of evolving multi-domains problems has been introduced in a previous work (RealIMotion), Florez et al. (2020). In this article further developments of the model will be presented. The main focus here is a…